 
 ***********************************************************************
 *                                                                     *
 *                                                                     *
 *                                                                     *
 *              ******  ********    **    ******** ********            *
 *             ******** ********   ****   ******** ********            *
 *             **          **     **  **     **    **                  *
 *              ***        **    ********    **    ******              *
 *                ***      **   **********   **    ******              *
 *                  **     **  **        **  **    **                  *
 *             ********    ** **          ** **    ********            *
 *              ******     ** VERSION 5.4.1  **    ********            *
 *                                                                     *
 *                   RELEASED BY RICS-AIST, APR. 2002                  *
 *                                                                     *
 ***********************************************************************
 
 PROGRAM STATE STARTED AT: Dec  6  8:12:10 2012

 THIS JOB RUNS ON           :khoavatly                       
 THE CURRENT DIRECTORY IS   :/home/user22/Desktop/ACMD/STATE/state-se
 THE PROCESS ID IS          :     17990
 THE JOB WAS SUBMITTED BY   :user22    

 THE NUMBER OF PROCESSORS   :     1
       Generation of SYMM

 GEOMETRY OPTIMIZATION BY DIIS METHOD 

 ELECTRONIC WAVEFUNCTIONS INITIALIZED 
 ELECTRONIC CHARGE INITIALIZED 
 IONIC POSITIONS READ FROM STANDARD INPUT 
 IONIC VELOCITIES INITIALIZED 
 MAXIMUM SCF ITERATIONS :    100
 MAXIMUM MD STEPS :    200
 MAXIMUM ELAPSED CPU TIME :  57200.00 SEC
 TIME INCREMENT IN MOLECULAR DYNAMICS :    600.00 A.U.
 ENERGY CRITERION FOR SCF ITERATIONS : 0.100000E-08 HA/ATOM
 FORCE CRITERION FOR GEOMETRY OPTIMIZATOIN : 0.100000E-02 HA/BOHR

 EXCHANGE CORRELATION FUNCTIONALS : ggapbe 
 SPIN POLARIZATION NOT ALLOWED 
 NUMBER OF BANDS CONSIDERED :       16
 DAVIDSON METHOD WITH G-SPACE TECHNIQUE 
   1-TH TIME INCREMENT :  0.600
   2-TH TIME INCREMENT :  0.500
   3-TH TIME INCREMENT :  0.600
   4-TH TIME INCREMENT :  0.700
 BROYDEN2 MIXING PARAMETERS 
   MIXING OBJECT : CHARGE 
   MIXING INFORMATION RESET AFTER   20 STEPS
   MIXING PARAMETER : 0.800
 SEMIEMPIRICAL CORRECTION FOR F STATE :    0  0.000

 ********************************** TYPE *******************************
 TYPE  NAME  INITIAL CHARGE   MASS(AMU)     PP TYPE  ILOC   INITIAL SPIN
    1    Al      0.1500         26.9815   UltraSoft     3       0.0000
    2    Cl      0.1500         35.4527   UltraSoft     3       0.0000
 ***********************************************************************

 ********************************* ATOMS *******************************
   ATOM    X(BOHR)    Y(BOHR)    Z(BOHR)     TAUX    TAUY    TAUZ IW  IR
   1  2    0.00000    3.82670    4.00000   0.0000  0.5000  0.1307  1   0
   2  1    0.00000    3.82670    0.00000   0.0000  0.5000  0.0000  1   0
   3  1    3.82670    0.00000    0.00000   0.5000  0.0000  0.0000  1   0
   4  1    0.00000    0.00000   -3.82670   0.0000  0.0000 -0.1250  1  -1
   5  1    3.82670    3.82670   -3.82670   0.5000  0.5000 -0.1250  1  -1
   6  1    0.00000    3.82670   -7.65340   0.0000  0.5000 -0.2500  1  -1
   7  1    3.82670    0.00000   -7.65340   0.5000  0.0000 -0.2500  1  -1
 ***********************************************************************

 ******************************** K-POINTS *****************************
 BRAVIAS LATTICE         :        SIMPLE              
 SPACE GROUP             :        P 1       
 INVERSION SYMMETRY      :        NO 
 CONV. LAT. VECTOR(BOHR) :        7.653400       0.000000       0.000000
 CONV. LAT. VECTOR(BOHR) :        0.000000       7.653400       0.000000
 CONV. LAT. VECTOR(BOHR) :        0.000000       0.000000      30.613600
 PRIM. LAT. VECTOR(BOHR) :        7.653400       0.000000       0.000000
 PRIM. LAT. VECTOR(BOHR) :        0.000000       7.653400       0.000000
 PRIM. LAT. VECTOR(BOHR) :        0.000000       0.000000      30.613600
 PRIM. CELL VOLUME       :    0.179318E+04
 PRIM. REC. VECTOR(1/BOHR) :      0.820967       0.000000       0.000000
 PRIM. REC. VECTOR(1/BOHR) :      0.000000       0.820967       0.000000
 PRIM. REC. VECTOR(1/BOHR) :      0.000000       0.000000       0.205242
 REC. PRIM. CELL VOLUME    :  0.138330E+00
 ENERGY CUTOFF FOR SOFT MODE(RY) :   4.000**2
 ENERGY CUTOFF FOR HARD MODE(RY) :  10.000**2
 NUMBER OF K-POINT MESH  :               4              4              1
 K-POINT SHIFT           :              ON             ON            OFF
 NUMBER OF K-POINTS      :               8
        NKP            WKP              KX             KY             KZ
          1       0.125000        0.102621       0.102621       0.000000
          2       0.125000        0.307862       0.102621       0.000000
          3       0.125000        0.513104       0.102621       0.000000
          4       0.125000        0.718346       0.102621       0.000000
          5       0.125000        0.102621       0.307862       0.000000
          6       0.125000        0.307862       0.307862       0.000000
          7       0.125000        0.513104       0.307862       0.000000
          8       0.125000        0.718346       0.307862       0.000000
 ***********************************************************************
 *I* TOTAL NUMBER OF DEGREES OF FREEDOM :     6
 *******  << opening files >> **********
 NFPP  =  1
 NFPOT = 37
 F_POT = fort.37
 NFPP  =  2
 NFPOT = 38
 F_POT = fort.38
     
 MINIMUM SPACE =     7.653400
 ALTV(  1)*ALINV(  1)=   1.000000000000000
 ALTV(  1)*ALINV(  2)=   0.000000000000000
 ALTV(  1)*ALINV(  3)=   0.000000000000000
 ALTV(  2)*ALINV(  1)=   0.000000000000000
 ALTV(  2)*ALINV(  2)=   1.000000000000000
 ALTV(  2)*ALINV(  3)=   0.000000000000000
 ALTV(  3)*ALINV(  1)=   0.000000000000000
 ALTV(  3)*ALINV(  2)=   0.000000000000000
 ALTV(  3)*ALINV(  3)=   1.000000000000000
 neibrd =         1331
 KNX ,KNY ,KNZ  =     10    10    39
 KNXP,KNYP,KNZP =     13    13    49
 *knx ,kny ,knz  should be =           10          10          39
 *knxp,knyp,knzp should be =           13          13          49
 KID ,KNX ,KNY ,KNZ , KNL ,KNM ,KNN  =    21   10   10   39   20   20   80
 KIDP,KNXP,KNYP,KNZP, KNLP,KNMP,KNNP =    31   13   13   48   30   30   96
 NUMBER OF GENERATED VECTORS KNG,KNGP=       15489       30263
 KFFT, KFFTP =    67200  178560
 IOPT, IOPTP =        1       1
 mmdim=          54

 ************************* SYMMETRY OPERATION **************************
                   Rc              tc               Rp             tp
         1.0000  0.0000  0.0000  0.0000   1.0000  0.0000  0.0000  0.0000
 nr.  1  0.0000  1.0000  0.0000  0.0000   0.0000  1.0000  0.0000  0.0000
         0.0000  0.0000  1.0000  0.0000   0.0000  0.0000  1.0000  0.0000
 ***********************************************************************
 *E* ERROR_COUNT=12676
  << BASNUM >>
 K=    1 iba=   1911 iba2=   1911 GRV=   3.98771345
 K=    2 iba=   1949 iba2=   1949 GRV=   3.99826297
 K=    3 iba=   1949 iba2=   1949 GRV=   3.99826297
 K=    4 iba=   1911 iba2=   1911 GRV=   3.98771345
 K=    5 iba=   1949 iba2=   1949 GRV=   3.99826297
 K=    6 iba=   1937 iba2=   1937 GRV=   3.98771345
 K=    7 iba=   1937 iba2=   1937 GRV=   3.98771345
 K=    8 iba=   1949 iba2=   1949 GRV=   3.99826297
 ** KNG1, KNG11 SHOULD BE =     1949    1949
 JJT =    15492 MEAN GRV =   3.99298821
 max nbmx  =   3199
DPL2:
DPL2: The position of the Dipole_Layer is changed
DPL2: from     0.00000000 a_B to     0.00000000 a_B at i_gap=   1
DPL2:
   
 **** << Reading potential files for paramset >> ***
 READ POTENTIAL FILE 37
  13.000  3.000   2   0  : NATOMN, IVAL, ILOC, ITPCC
ggapbe   : NAME 
 1501   96.000000   60.000000  :   NMESH,  XH, RMAX
 VALL is read from file 37
    1   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 itau( 1, 1) =  1
 itau( 2, 1) =  1
 itau( 3, 1) =  1
 READ POTENTIAL FILE 38
  17.000  7.000   2   0  : NATOMN, IVAL, ILOC, ITPCC
ggapbe   : NAME 
 1501   96.000000   60.000000  :   NMESH,  XH, RMAX
 VALL is read from file 38
    1   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 itau( 1, 2) =  1
 itau( 2, 2) =  1
 itau( 3, 2) =  1
 klmt  =     6
 klmtt =    12
 klmta =    42
 Kmesh,Ktau,Ktpcc,Klmt,Klmtt,klmta,kqitg,kloc   SHOULD BE =        1501
           1           1           6          12          42           1
           3
 ***   << end of paramset >>  ***
    
 IOPT, IOPTP =        0       0

 ***********************************************************************
                               ALLOCATION 
 ***********************************************************************
  NCPU  KNGP_FFT      KNGP       KNG     KNG1      KEG     KATM    KATM2
     0     30263     30263     15489     1949       16        7        7
 -----------------------------------------------------------------------
  NCPU    KFFTPM     KFFTP    KFFTP2     KFFT    KMESH     KNMP     KNNP
     0    178560    178560     89280    67200     1501       30       96
 ***********************************************************************
                            END OF ALLOCATION 
 ***********************************************************************
 ********   <<  Reading Potential >>  *********
 (file) F_POT( 1)  = fort.37
 READ POTENTIAL FILE 37
  13.000  3.000   2   0  : NATOMN, IVAL, ILOC, ITPCC
ggapbe    : NAME 
     1.770000    0.700000    1.790500   -0.790500  :   ALP,CC
 1501   96.000000   60.000000  :   NMESH,  XH, RMAX
 VALL is read from file 37
    1   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 IN POTRVD--->MM,MMT=           0           0
   1  0.0390  0.0000  0.0000  0.0000  0.0000  0.0000
   2  0.0000 -0.2600  0.0000  0.0000  0.0000  0.0000
   3  0.0000  0.0000 -0.2600  0.0000  0.0000  0.0000
   4  0.0000  0.0000  0.0000 -0.2600  0.0000  0.0000
   5  0.0000  0.0000  0.0000  0.0000 -0.2600  0.0000
   6  0.0000  0.0000  0.0000  0.0000  0.0000 -0.2600
 IL1 =   1 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   3 T1=   1 T2=   1 T=  1.000000000000
ATOM_CHG:      3.00000000      3.00000000
 !D s =    1.73938259863346     
 !D univol =    1793.17727936522     
 !D etot1  =   6.942446068972073E-002
 (file) F_POT( 2)  = fort.38
 READ POTENTIAL FILE 38
  17.000  7.000   2   0  : NATOMN, IVAL, ILOC, ITPCC
ggapbe    : NAME 
     3.480000    1.380000    1.386000   -0.386000  :   ALP,CC
 1501   96.000000   60.000000  :   NMESH,  XH, RMAX
 VALL is read from file 38
    1   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 IN POTRVD--->MM,MMT=           0           0
   1  0.2705  0.0000  0.0000  0.0000  0.0000  0.0000
   2  0.0000 -0.3382  0.0000  0.0000  0.0000  0.0000
   3  0.0000  0.0000 -0.3382  0.0000  0.0000  0.0000
   4  0.0000  0.0000  0.0000 -0.3382  0.0000  0.0000
   5  0.0000  0.0000  0.0000  0.0000 -0.3382  0.0000
   6  0.0000  0.0000  0.0000  0.0000  0.0000 -0.3382
 IL1 =   1 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   3 T1=   1 T2=   1 T=  1.000000000000
ATOM_CHG:      7.00000000      7.00000000
 !D s =    1.22121085365124     
 !D univol =    1793.17727936522     
 !D etot1  =   7.943662440238436E-002
 TOTAL ENERGY CORRECTION FROM PS     =     0.7943662440D-01
 TOTAL PARTIAL CHARGE         SCHGPC =         0.0000000000
 TOTAL LOCALIZED CHARGE (QLCTOT)     =         0.0000000000
 KQITG, MMT =    1   0
 !neg =           16
 NUMBER OF BANDS SHOULD BE .GT.   13
 KLMT NLMT =    6   6
 KLMTT  MAX LMTT =    12   12
 KLMTA  MAX LMTA =    42   42
 nac   =           0
 TOTCH =      25.000000000000
 NX ,NY ,NZ =   2   2   1
 NNEIB =           75
 ALF =     2.551133
 newldg =     3153
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.523532232219942273
 neordr=
   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
 nrvf_ordr=
   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
              ........     Total Charge Density =   25.0000000011626     
 ** nmatsz  =            0
 ** iba(1) =         1911

 ************* BLOCK GRAM-SCHMIDT *************
 NUMBER OF ELEMENTS FOR BLOCK GMS :  1000
 MAXIMUM LOOPS FOR CONVERGENCE    :    10
 MAXIMUM RETRIES IN CHOLESKY FAC. :    10
 MSG_MODE                         :     0
 TOLERANCE FOR LOST DIGITS        :  2.0000E+02
 **********************************************

 ***********************************************************************
 *                                                                     *
 *                              START SCF                              *
 *                                                                     *
 ***********************************************************************
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:         23.1771
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D+01    2 0.16D+01    3 0.16D+01    4 0.16D+01    5 0.16D+01
Residual:    1 0.92D+00    2 0.87D+00    3 0.87D+00    4 0.86D+00    5 0.86D+00
                      Fermi level =  0.798579381754210     
              ........     Total Charge Density =   25.0000000000575     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -13.9876784      -0.1398768D+02
       FREE ENERGY for   1-th iter=  -13.9876638      -0.1398766D+02
        ki=     16.2000838 ha=     22.9103062 xc=     -6.3268085
        lo=    -63.3215563 nl=      0.0267642 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=      0.0000145
ETOT:   1    -13.98767838  0.1399E+02  0.1219E-01
FTOT:   1    -13.98766384  0.1399E+02  0.1219E-01

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    0      -13.98767838   0.13988E+02   0.12187E-01    0     10.10
CPU:         33.2883
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.49D+00    2 0.43D+00    3 0.41D+00    4 0.41D+00    5 0.40D+00
                      Fermi level =  0.111811567791717     
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -26.3649567      -0.2636496D+02
       FREE ENERGY for   2-th iter=  -26.3649567      -0.2636496D+02
        ki=     11.4729402 ha=     44.2820777 xc=     -7.7174769
        lo=    -91.8297979 nl=      0.9037680 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=      0.0000000
ETOT:   2    -26.36495668  0.1238E+02  0.9065E-02
FTOT:   2    -26.36495665  0.1238E+02  0.9065E-02
     2    1      -26.36495668   0.12377E+02   0.90649E-02    0      7.05
CPU:         40.3408
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D+00    2 0.13D+00    3 0.12D+00    4 0.13D+00    5 0.15D+00
                      Fermi level = -8.790561184006071E-002
              ........     Total Charge Density =   25.0000000000808     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.1212587      -0.2712126D+02
       FREE ENERGY for   3-th iter=  -27.1212903      -0.2712129D+02
        ki=     11.3471346 ha=     44.9501835 xc=     -7.8585812
        lo=    -92.9281535 nl=      0.8446257 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000317
ETOT:   3    -27.12125867  0.7563E+00  0.7230E-02
FTOT:   3    -27.12129033  0.7563E+00  0.7230E-02
     3    2      -27.12125867   0.75630E+00   0.72299E-02    0      6.42
CPU:         46.7662
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.64D-01    2 0.47D-01    3 0.65D-01    4 0.74D-01    5 0.87D-01
                      Fermi level = -8.552401958422481E-002
              ........     Total Charge Density =   24.9999999999907     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -26.7121254      -0.2671213D+02
       FREE ENERGY for   4-th iter=  -26.7123377      -0.2671234D+02
        ki=      9.0581667 ha=     43.8477922 xc=     -7.2185761
        lo=    -89.6182563 nl=      0.6952159 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002123
ETOT:   4    -26.71212540  0.4091E+00  0.9674E-02
FTOT:   4    -26.71233770  0.4090E+00  0.9674E-02
     4    3      -26.71212540   0.40913E+00   0.96745E-02    0      6.57
CPU:         53.3425
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-01    2 0.37D-01    3 0.42D-01    4 0.27D-01    5 0.32D-01
                      Fermi level = -0.103599224246778     
              ........     Total Charge Density =   25.0000000000846     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.3695696      -0.2736957D+02
       FREE ENERGY for   5-th iter=  -27.3698367      -0.2736984D+02
        ki=     10.3294765 ha=     43.9607701 xc=     -7.5904812
        lo=    -91.3426149 nl=      0.7497476 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002671
ETOT:   5    -27.36956956  0.6574E+00  0.1356E-02
FTOT:   5    -27.36983665  0.6575E+00  0.1356E-02
     5    4      -27.36956956   0.65744E+00   0.13558E-02    0      6.93
CPU:         60.2959
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.92D-02    2 0.10D-01    3 0.11D-01    4 0.82D-02    5 0.18D-01
                      Fermi level = -9.934296918259891E-002
              ........     Total Charge Density =   24.9999999999918     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4008898      -0.2740089D+02
       FREE ENERGY for   6-th iter=  -27.4011484      -0.2740115D+02
        ki=     10.2444345 ha=     43.3123986 xc=     -7.5635801
        lo=    -90.6754373 nl=      0.7577623 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002587
ETOT:   6    -27.40088978  0.3132E-01  0.7038E-03
FTOT:   6    -27.40114845  0.3131E-01  0.7038E-03
     6    5      -27.40088978   0.31320E-01   0.70384E-03    2      7.68
CPU:         67.9944
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.34D-02    2 0.31D-02    3 0.31D-02    4 0.28D-02    5 0.10D-01
                      Fermi level = -9.432499768046101E-002
              ........     Total Charge Density =   25.0000000000289     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4047856      -0.2740479D+02
       FREE ENERGY for   7-th iter=  -27.4050260      -0.2740503D+02
        ki=     10.2697626 ha=     43.1871093 xc=     -7.5693933
        lo=    -90.5797757 nl=      0.7639793 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002404
ETOT:   7    -27.40478558  0.3896E-02  0.3304E-03
FTOT:   7    -27.40502601  0.3878E-02  0.3304E-03
     7    6      -27.40478558   0.38958E-02   0.33038E-03    2      6.58
CPU:         74.5953
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-02    2 0.15D-02    3 0.18D-02    4 0.16D-02    5 0.62D-02
                      Fermi level = -8.818041385189095E-002
              ........     Total Charge Density =   25.0000000000450     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4073291      -0.2740733D+02
       FREE ENERGY for   8-th iter=  -27.4075488      -0.2740755D+02
        ki=     10.2895001 ha=     43.0529041 xc=     -7.5735519
        lo=    -90.4663973 nl=      0.7666837 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002197
ETOT:   8    -27.40732907  0.2543E-02  0.4495E-03
FTOT:   8    -27.40754877  0.2523E-02  0.4495E-03
     8    7      -27.40732907   0.25435E-02   0.44953E-03    2      6.95
CPU:         81.5631
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.57D-03    2 0.66D-03    3 0.84D-03    4 0.93D-03    5 0.46D-02
                      Fermi level = -8.417042150410109E-002
              ........     Total Charge Density =   25.0000000000808     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4087012      -0.2740870D+02
       FREE ENERGY for   9-th iter=  -27.4089043      -0.2740890D+02
        ki=     10.2723173 ha=     42.9542427 xc=     -7.5679277
        lo=    -90.3565616 nl=      0.7656960 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002031
ETOT:   9    -27.40870117  0.1372E-02  0.3505E-03
FTOT:   9    -27.40890427  0.1355E-02  0.3505E-03
     9    8      -27.40870117   0.13721E-02   0.35053E-03    2      6.92
CPU:         88.4923
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-02    2 0.18D-02    3 0.22D-02    4 0.26D-02    5 0.39D-02
                      Fermi level = -6.562702333314535E-002
              ........     Total Charge Density =   25.0000000000270     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4113776      -0.2741138D+02
       FREE ENERGY for  10-th iter=  -27.4115386      -0.2741154D+02
        ki=     10.2333727 ha=     42.6023723 xc=     -7.5540972
        lo=    -89.9794262 nl=      0.7628686 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001610
ETOT:  10    -27.41137758  0.2676E-02  0.2415E-03
FTOT:  10    -27.41153860  0.2634E-02  0.2415E-03
    10    9      -27.41137758   0.26764E-02   0.24154E-03    2      6.93
CPU:         95.4425
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-02    2 0.16D-02    3 0.18D-02    4 0.15D-02    5 0.24D-02
                      Fermi level = -5.954331202302267E-002
              ........     Total Charge Density =   25.0000000000041     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4116521      -0.2741165D+02
       FREE ENERGY for  11-th iter=  -27.4118072      -0.2741181D+02
        ki=     10.1845815 ha=     42.3828912 xc=     -7.5389824
        lo=    -89.7239530 nl=      0.7602784 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  11    -27.41165207  0.2745E-03  0.1515E-03
FTOT:  11    -27.41180716  0.2686E-03  0.1515E-03
    11   10      -27.41165207   0.27450E-03   0.15153E-03    2      6.75
CPU:        102.2076
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.68D-03    2 0.74D-03    3 0.94D-03    4 0.89D-03    5 0.16D-02
                      Fermi level = -6.141042560739535E-002
              ........     Total Charge Density =   24.9999999999580     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4117853      -0.2741179D+02
       FREE ENERGY for  12-th iter=  -27.4119416      -0.2741194D+02
        ki=     10.2084808 ha=     42.4641496 xc=     -7.5462347
        lo=    -89.8230180 nl=      0.7613048 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001563
ETOT:  12    -27.41178531  0.1332E-03  0.8927E-04
FTOT:  12    -27.41194161  0.1345E-03  0.8927E-04
    12   11      -27.41178531   0.13324E-03   0.89269E-04    3      6.61
CPU:        108.8316
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.23D-03    3 0.31D-03    4 0.38D-03    5 0.99D-03
                      Fermi level = -6.058727617499178E-002
              ........     Total Charge Density =   25.0000000000112     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4118694      -0.2741187D+02
       FREE ENERGY for  13-th iter=  -27.4120254      -0.2741203D+02
        ki=     10.2068559 ha=     42.4672763 xc=     -7.5456502
        lo=    -89.8252315 nl=      0.7613479 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001560
ETOT:  13    -27.41186939  0.8408E-04  0.6927E-04
FTOT:  13    -27.41202536  0.8375E-04  0.6927E-04
    13   12      -27.41186939   0.84081E-04   0.69274E-04    3      6.93
CPU:        115.7816
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-03    2 0.41D-03    3 0.54D-03    4 0.66D-03    5 0.96D-03
                      Fermi level = -5.729370979429096E-002
              ........     Total Charge Density =   25.0000000000932     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4119473      -0.2741195D+02
       FREE ENERGY for  14-th iter=  -27.4121023      -0.2741210D+02
        ki=     10.1990928 ha=     42.4304276 xc=     -7.5429775
        lo=    -89.7828807 nl=      0.7608583 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001550
ETOT:  14    -27.41194725  0.7786E-04  0.2824E-04
FTOT:  14    -27.41210229  0.7693E-04  0.2824E-04
    14   13      -27.41194725   0.77860E-04   0.28242E-04    3      6.99
CPU:        122.8006
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.97D-04    2 0.17D-03    3 0.22D-03    4 0.29D-03    5 0.56D-03
                      Fermi level = -5.676717802296605E-002
              ........     Total Charge Density =   25.0000000000293     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4119698      -0.2741197D+02
       FREE ENERGY for  15-th iter=  -27.4121249      -0.2741212D+02
        ki=     10.1976616 ha=     42.4283357 xc=     -7.5425282
        lo=    -89.7797229 nl=      0.7607517 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001550
ETOT:  15    -27.41196983  0.2258E-04  0.2058E-04
FTOT:  15    -27.41212486  0.2257E-04  0.2058E-04
    15   14      -27.41196983   0.22576E-04   0.20579E-04    3      6.91
CPU:        129.7394
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-04    2 0.86D-04    3 0.13D-03    4 0.18D-03    5 0.36D-03
                      Fermi level = -5.671899519600072E-002
              ........     Total Charge Density =   24.9999999999386     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4119763      -0.2741198D+02
       FREE ENERGY for  16-th iter=  -27.4121314      -0.2741213D+02
        ki=     10.1979880 ha=     42.4294667 xc=     -7.5426050
        lo=    -89.7811230 nl=      0.7607647 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001550
ETOT:  16    -27.41197632  0.6492E-05  0.1346E-04
FTOT:  16    -27.41213136  0.6492E-05  0.1346E-04
    16   15      -27.41197632   0.64923E-05   0.13461E-04    3      7.25
CPU:        137.0282
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-04    2 0.12D-03    3 0.18D-03    4 0.27D-03    5 0.43D-03
                      Fermi level = -5.653101564264722E-002
              ........     Total Charge Density =   24.9999999999399     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4119832      -0.2741198D+02
       FREE ENERGY for  17-th iter=  -27.4121383      -0.2741214D+02
        ki=     10.1977940 ha=     42.4293973 xc=     -7.5425413
        lo=    -89.7808719 nl=      0.7607064 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  17    -27.41198325  0.6925E-05  0.6366E-05
FTOT:  17    -27.41213831  0.6950E-05  0.6366E-05
    17   16      -27.41198325   0.69252E-05   0.63661E-05    3      7.74
CPU:        144.7940
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.25D-04    2 0.47D-04    3 0.52D-04    4 0.65D-04    5 0.18D-03
                      Fermi level = -5.647505401950949E-002
              ........     Total Charge Density =   24.9999999999299     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4119842      -0.2741198D+02
       FREE ENERGY for  18-th iter=  -27.4121393      -0.2741214D+02
        ki=     10.1976761 ha=     42.4289891 xc=     -7.5425053
        lo=    -89.7803610 nl=      0.7606847 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  18    -27.41198423  0.9858E-06  0.4047E-05
FTOT:  18    -27.41213933  0.1021E-05  0.4047E-05
    18   17      -27.41198423   0.98578E-06   0.40470E-05    3      7.50
CPU:        152.3060
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-04    2 0.24D-04    3 0.28D-04    4 0.41D-04    5 0.14D-03
                      Fermi level = -5.650180523363500E-002
              ........     Total Charge Density =   25.0000000000835     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4119843      -0.2741198D+02
       FREE ENERGY for  19-th iter=  -27.4121394      -0.2741214D+02
        ki=     10.1979290 ha=     42.4285731 xc=     -7.5425729
        lo=    -89.7801395 nl=      0.7606937 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  19    -27.41198432  0.8644E-07  0.1727E-05
FTOT:  19    -27.41213943  0.9996E-07  0.1727E-05
    19   18      -27.41198432   0.86437E-07   0.17274E-05    3      6.39
CPU:        158.7129
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.14D-04    3 0.21D-04    4 0.35D-04    5 0.94D-04
                      Fermi level = -5.649217779568168E-002
              ........     Total Charge Density =   24.9999999999121     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4119844      -0.2741198D+02
       FREE ENERGY for  20-th iter=  -27.4121395      -0.2741214D+02
        ki=     10.1979201 ha=     42.4285138 xc=     -7.5425706
        lo=    -89.7800614 nl=      0.7606815 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  20    -27.41198442  0.9577E-07  0.7355E-06
FTOT:  20    -27.41213953  0.1053E-06  0.7355E-06
    20   19      -27.41198442   0.95770E-07   0.73547E-06    3      6.40
CPU:        165.1290
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.54D-05    2 0.86D-05    3 0.90D-05    4 0.11D-04    5 0.53D-04
                      Fermi level = -5.648540473513920E-002
              ........     Total Charge Density =   24.9999999999811     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4119844      -0.2741198D+02
       FREE ENERGY for  21-th iter=  -27.4121396      -0.2741214D+02
        ki=     10.1979016 ha=     42.4286052 xc=     -7.5425648
        lo=    -89.7801378 nl=      0.7606792 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  21    -27.41198443  0.1954E-07  0.4071E-06
FTOT:  21    -27.41213956  0.2435E-07  0.4071E-06
    21   20      -27.41198443   0.19536E-07   0.40709E-06    3      6.55
CPU:        171.6800
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.30D-05    2 0.46D-05    3 0.46D-05    4 0.56D-05    5 0.37D-04
                      Fermi level = -5.648510383770195E-002
              ........     Total Charge Density =   24.9999999999298     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4119844      -0.2741198D+02
       FREE ENERGY for  22-th iter=  -27.4121396      -0.2741214D+02
        ki=     10.1979271 ha=     42.4286013 xc=     -7.5425722
        lo=    -89.7801530 nl=      0.7606802 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  22    -27.41198444  0.5399E-08  0.2577E-06
FTOT:  22    -27.41213956  0.5398E-08  0.2577E-06
    22    1      -27.41198444   0.53993E-08   0.25767E-06    4      6.99
CPU:        178.6733
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.25D-05    2 0.31D-05    3 0.34D-05    4 0.39D-05    5 0.25D-04
                      Fermi level = -5.648494812305979E-002
              ........     Total Charge Density =   25.0000000000020     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  23-th iter=  -27.4119844      -0.2741198D+02
       FREE ENERGY for  23-th iter=  -27.4121396      -0.2741214D+02
        ki=     10.1979142 ha=     42.4285396 xc=     -7.5425679
        lo=    -89.7800827 nl=      0.7606802 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  23    -27.41198444  0.1532E-08  0.1754E-06
FTOT:  23    -27.41213956  0.2954E-08  0.1754E-06
    23    2      -27.41198444   0.15320E-08   0.17536E-06    5      6.89
CPU:        185.5741
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-05    2 0.26D-05    3 0.29D-05    4 0.32D-05    5 0.16D-04
                      Fermi level = -5.648503516189319E-002
              ........     Total Charge Density =   25.0000000000068     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  24-th iter=  -27.4119844      -0.2741198D+02
       FREE ENERGY for  24-th iter=  -27.4121396      -0.2741214D+02
        ki=     10.1979126 ha=     42.4285357 xc=     -7.5425675
        lo=    -89.7800775 nl=      0.7606800 ew=     16.5235322
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001551
ETOT:  24    -27.41198444  0.1709E-08  0.1038E-06
FTOT:  24    -27.41213957  0.1582E-08  0.1038E-06
    24    3      -27.41198444   0.17088E-08   0.10378E-06    6      5.98
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41198444 A.U.
                   FREE ENERGY     =         -27.41213957 A.U.
                KINETIC ENERGY     =          10.19791256 A.U.
                HARTREE ENERGY     =          42.42853571 A.U.
                     XC ENERGY     =          -7.54256749 A.U.
                  LOCAL ENERGY     =         -89.78007747 A.U.
               NONLOCAL ENERGY     =           0.76068002 A.U.
                  EWALD ENERGY     =          16.52353223 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00015512 A.U.

                                         FERMI ENERGY =      -0.05648504
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62469 -0.41556 -0.33656 -0.24877 -0.19602 -0.18575 -0.17095 -0.16538
 -0.16413 -0.09221 -0.09142 -0.06546 -0.01366 -0.00462  0.02357  0.03938
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62278 -0.37520 -0.30079 -0.29500 -0.24279 -0.21763 -0.18484 -0.17456
 -0.14022 -0.13345 -0.07485 -0.05890 -0.05640 -0.02596  0.01942  0.02788
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03542  0.46458  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62278 -0.37520 -0.30079 -0.29500 -0.24279 -0.21763 -0.18484 -0.17456
 -0.14022 -0.13345 -0.07485 -0.05890 -0.05640 -0.02596  0.01942  0.02788
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03542  0.46458  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62469 -0.41556 -0.33656 -0.24877 -0.19602 -0.18575 -0.17095 -0.16538
 -0.16413 -0.09221 -0.09142 -0.06546 -0.01366 -0.00462  0.02357  0.03939
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62278 -0.37520 -0.30079 -0.29500 -0.24279 -0.21763 -0.18484 -0.17456
 -0.14022 -0.13345 -0.07485 -0.05890 -0.05640 -0.02596  0.01942  0.02788
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03542  0.46458  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62063 -0.33516 -0.27061 -0.25669 -0.25333 -0.22786 -0.20269 -0.19481
 -0.17321 -0.16171 -0.15596 -0.10942 -0.09260 -0.04859 -0.02540  0.00359
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62063 -0.33516 -0.27061 -0.25669 -0.25333 -0.22786 -0.20269 -0.19481
 -0.17321 -0.16171 -0.15596 -0.10942 -0.09260 -0.04859 -0.02540  0.00359
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62278 -0.37520 -0.30079 -0.29500 -0.24279 -0.21763 -0.18484 -0.17456
 -0.14022 -0.13345 -0.07485 -0.05890 -0.05640 -0.02596  0.01942  0.02788
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03542  0.46458  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4119844435699        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4121395652665        25.0000000000000     
 Force on atoms:          24 -TH iterations
     ia=    1  -0.0000001083   0.0000002326   0.0168814196
     ia=    2  -0.0000002458   0.0000005608  -0.0178312066
     ia=    3   0.0000002259  -0.0000005443  -0.0097011755
     ia=    4  -0.0000000215  -0.0000000425   0.0044365448
     ia=    5   0.0000000181   0.0000000237   0.0044365079
     ia=    6   0.0000002276  -0.0000005334   0.0001031742
     ia=    7  -0.0000002220   0.0000005031   0.0017120757
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      1:24           TOTAL CPU TIME =    191.55 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     1    -27.41198444  0.017831  0.015243

    ATOM              COORDINATES                        FORCES
MD:   1
MD:     1 Cl    0.000000    3.826700    4.000000  -0.00000  0.00000  0.01688
MD:     2 Al    0.000000    3.826700    0.000000  -0.00000  0.00000 -0.01783
MD:     3 Al    3.826700    0.000000    0.000000   0.00000 -0.00000 -0.00970
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000  0.00444
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000  0.00444
MD:     6 Al    0.000000    3.826700   -7.653400   0.00000 -0.00000  0.00010
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00000  0.00000  0.00171
GDIIS:F.D.C=    0.000000 ABSF.=    0.026402
GDIIS:   1
GDIIS:   1   -0.000001    3.826701    4.101289   -0.000000  0.000000  0.016881
GDIIS:   2   -0.000001    3.826703   -0.106987   -0.000000  0.000001 -0.017831
GDIIS:   3    3.826701   -0.000003   -0.058207    0.000000 -0.000001 -0.009701
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.158410

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     15.927508186563599679

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        192.6607
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-01    2 0.42D-01    3 0.34D-01    4 0.23D-01    5 0.19D-01
Residual:    1 0.30D-02    2 0.60D-02    3 0.65D-02    4 0.31D-02    5 0.27D-02
                      Fermi level = -5.809271793427134E-002
              ........     Total Charge Density =   24.9999999999368     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4116780      -0.2741168D+02
       FREE ENERGY for   1-th iter=  -27.4119248      -0.2741192D+02
        ki=     10.1895053 ha=     41.8214511 xc=     -7.5394533
        lo=    -88.5745714 nl=      0.7638821 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002468
ETOT:   1    -27.41167805  0.3064E-03  0.1966E-02
FTOT:   1    -27.41192480  0.2148E-03  0.1966E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    3      -27.41167805   0.30640E-03   0.19655E-02    1     12.09
CPU:        204.7542
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.49D-02    2 0.12D-01    3 0.14D-01    4 0.16D-01    5 0.22D-01
                      Fermi level = -4.192849967892501E-002
              ........     Total Charge Density =   25.0000000000283     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.0828254      -0.2708283D+02
       FREE ENERGY for   2-th iter=  -27.0831187      -0.2708312D+02
        ki=     10.1161079 ha=     39.3145922 xc=     -7.5179828
        lo=    -85.6734558 nl=      0.7504050 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002933
ETOT:   2    -27.08282541  0.3289E+00  0.2486E-02
FTOT:   2    -27.08311869  0.3288E+00  0.2486E-02
     2    1      -27.08282541   0.32885E+00   0.24856E-02    0      6.61
CPU:        211.3652
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-02    2 0.32D-02    3 0.51D-02    4 0.61D-02    5 0.91D-02
                      Fermi level = -4.233830273887031E-002
              ........     Total Charge Density =   24.9999999999495     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.0392919      -0.2703929D+02
       FREE ENERGY for   3-th iter=  -27.0395432      -0.2703954D+02
        ki=     10.1261512 ha=     39.1692066 xc=     -7.5201946
        lo=    -85.4912476 nl=      0.7492844 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002512
ETOT:   3    -27.03929193  0.4353E-01  0.2666E-02
FTOT:   3    -27.03954318  0.4358E-01  0.2666E-02
     3    2      -27.03929193   0.43533E-01   0.26659E-02    1      6.45
CPU:        217.8274
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.67D-02    2 0.11D-01    3 0.13D-01    4 0.12D-01    5 0.17D-01
                      Fermi level = -4.477573329218622E-002
              ........     Total Charge Density =   25.0000000000026     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3756054      -0.2737561D+02
       FREE ENERGY for   4-th iter=  -27.3757841      -0.2737578D+02
        ki=     10.2047249 ha=     40.7012119 xc=     -7.5386682
        lo=    -87.4379669 nl=      0.7675846 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001787
ETOT:   4    -27.37560541  0.3363E+00  0.1579E-02
FTOT:   4    -27.37578412  0.3362E+00  0.1579E-02
     4    3      -27.37560541   0.33631E+00   0.15786E-02    0      7.01
CPU:        224.8444
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.57D-02    2 0.10D-01    3 0.11D-01    4 0.94D-02    5 0.13D-01
                      Fermi level = -4.797490985444443E-002
              ........     Total Charge Density =   24.9999999999889     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4055779      -0.2740558D+02
       FREE ENERGY for   5-th iter=  -27.4057494      -0.2740575D+02
        ki=     10.1226344 ha=     41.9030433 xc=     -7.5189262
        lo=    -88.6045794 nl=      0.7647418 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001716
ETOT:   5    -27.40557786  0.2997E-01  0.6426E-03
FTOT:   5    -27.40574943  0.2997E-01  0.6426E-03
     5    4      -27.40557786   0.29972E-01   0.64256E-03    2      6.80
CPU:        231.6708
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-02    2 0.33D-02    3 0.38D-02    4 0.29D-02    5 0.41D-02
                      Fermi level = -4.900279634374382E-002
              ........     Total Charge Density =   24.9999999999833     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4122437      -0.2741224D+02
       FREE ENERGY for   6-th iter=  -27.4124686      -0.2741247D+02
        ki=     10.1645287 ha=     41.6806833 xc=     -7.5307250
        lo=    -88.4182274 nl=      0.7639886 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002249
ETOT:   6    -27.41224370  0.6666E-02  0.2076E-03
FTOT:   6    -27.41246862  0.6719E-02  0.2076E-03
     6    5      -27.41224370   0.66658E-02   0.20761E-03    2      8.18
CPU:        239.8681
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.89D-03    2 0.12D-02    3 0.14D-02    4 0.10D-02    5 0.14D-02
                      Fermi level = -5.033736796342428E-002
              ........     Total Charge Density =   24.9999999999590     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4123636      -0.2741236D+02
       FREE ENERGY for   7-th iter=  -27.4125899      -0.2741259D+02
        ki=     10.1490907 ha=     41.6369283 xc=     -7.5265295
        lo=    -88.3622988 nl=      0.7629375 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002263
ETOT:   7    -27.41236360  0.1199E-03  0.1088E-03
FTOT:   7    -27.41258993  0.1213E-03  0.1088E-03
     7    6      -27.41236360   0.11991E-03   0.10879E-03    2      7.47
CPU:        247.3704
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.31D-03    2 0.41D-03    3 0.48D-03    4 0.36D-03    5 0.58D-03
                      Fermi level = -5.152059236528115E-002
              ........     Total Charge Density =   25.0000000000027     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4124861      -0.2741249D+02
       FREE ENERGY for   8-th iter=  -27.4127161      -0.2741272D+02
        ki=     10.1577559 ha=     41.6711502 xc=     -7.5291334
        lo=    -88.4031231 nl=      0.7633560 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002300
ETOT:   8    -27.41248612  0.1225E-03  0.8560E-04
FTOT:   8    -27.41271611  0.1262E-03  0.8560E-04
     8    7      -27.41248612   0.12251E-03   0.85597E-04    3      8.01
CPU:        255.4074
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-03    2 0.49D-03    3 0.63D-03    4 0.51D-03    5 0.55D-03
                      Fermi level = -5.409460897098595E-002
              ........     Total Charge Density =   24.9999999999895     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4127446      -0.2741274D+02
       FREE ENERGY for   9-th iter=  -27.4129800      -0.2741298D+02
        ki=     10.1557837 ha=     41.7253069 xc=     -7.5288440
        lo=    -88.4559558 nl=      0.7634565 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002354
ETOT:   9    -27.41274459  0.2585E-03  0.6250E-04
FTOT:   9    -27.41297995  0.2638E-03  0.6250E-04
     9    8      -27.41274459   0.25848E-03   0.62496E-04    3      7.68
CPU:        263.1070
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-03    2 0.44D-03    3 0.54D-03    4 0.56D-03    5 0.61D-03
                      Fermi level = -5.765356595386673E-002
              ........     Total Charge Density =   24.9999999999948     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4128889      -0.2741289D+02
       FREE ENERGY for  10-th iter=  -27.4131358      -0.2741314D+02
        ki=     10.1586373 ha=     41.7684149 xc=     -7.5300755
        lo=    -88.5011546 nl=      0.7637810 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002469
ETOT:  10    -27.41288887  0.1443E-03  0.4748E-04
FTOT:  10    -27.41313575  0.1558E-03  0.4748E-04
    10    9      -27.41288887   0.14427E-03   0.47485E-04    3      6.69
CPU:        269.8122
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.21D-03    2 0.34D-03    3 0.42D-03    4 0.42D-03    5 0.49D-03
                      Fermi level = -6.061174774320648E-002
              ........     Total Charge Density =   24.9999999999943     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4129413      -0.2741294D+02
       FREE ENERGY for  11-th iter=  -27.4131956      -0.2741320D+02
        ki=     10.1615932 ha=     41.8161330 xc=     -7.5312623
        lo=    -88.5511209 nl=      0.7642075 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002544
ETOT:  11    -27.41294125  0.5239E-04  0.3010E-04
FTOT:  11    -27.41319562  0.5986E-04  0.3010E-04
    11   10      -27.41294125   0.52386E-04   0.30099E-04    3      5.75
CPU:        275.5743
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.84D-04    2 0.14D-03    3 0.18D-03    4 0.17D-03    5 0.28D-03
                      Fermi level = -6.142407988088618E-002
              ........     Total Charge Density =   25.0000000000976     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4129444      -0.2741294D+02
       FREE ENERGY for  12-th iter=  -27.4131995      -0.2741320D+02
        ki=     10.1627724 ha=     41.8267649 xc=     -7.5316524
        lo=    -88.5626568 nl=      0.7643193 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002551
ETOT:  12    -27.41294436  0.3111E-05  0.1824E-04
FTOT:  12    -27.41319945  0.3837E-05  0.1824E-04
    12   11      -27.41294436   0.31113E-05   0.18244E-04    3      4.92
CPU:        280.5045
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.46D-04    2 0.71D-04    3 0.91D-04    4 0.92D-04    5 0.20D-03
                      Fermi level = -6.177084021410977E-002
              ........     Total Charge Density =   24.9999999999699     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4129433      -0.2741294D+02
       FREE ENERGY for  13-th iter=  -27.4131986      -0.2741320D+02
        ki=     10.1626630 ha=     41.8228827 xc=     -7.5316449
        lo=    -88.5586530 nl=      0.7643007 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002553
ETOT:  13    -27.41294331  0.1052E-05  0.7409E-05
FTOT:  13    -27.41319857  0.8821E-06  0.7409E-05
    13   12      -27.41294331   0.10515E-05   0.74091E-05    3      5.88
CPU:        286.4166
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-04    2 0.43D-04    3 0.55D-04    4 0.83D-04    5 0.17D-03
                      Fermi level = -6.209497490616969E-002
              ........     Total Charge Density =   25.0000000000026     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4129438      -0.2741294D+02
       FREE ENERGY for  14-th iter=  -27.4131992      -0.2741320D+02
        ki=     10.1631763 ha=     41.8258534 xc=     -7.5318180
        lo=    -88.5620046 nl=      0.7643409 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002554
ETOT:  14    -27.41294381  0.4963E-06  0.4951E-05
FTOT:  14    -27.41319922  0.6458E-06  0.4951E-05
    14   13      -27.41294381   0.49628E-06   0.49508E-05    3      7.38
CPU:        293.8063
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-04    2 0.17D-04    3 0.20D-04    4 0.19D-04    5 0.80D-04
                      Fermi level = -6.207018588975476E-002
              ........     Total Charge Density =   24.9999999999549     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4129445      -0.2741294D+02
       FREE ENERGY for  15-th iter=  -27.4131998      -0.2741320D+02
        ki=     10.1630922 ha=     41.8274502 xc=     -7.5318021
        lo=    -88.5635203 nl=      0.7643273 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002553
ETOT:  15    -27.41294451  0.6991E-06  0.3029E-05
FTOT:  15    -27.41319985  0.6318E-06  0.3029E-05
    15   14      -27.41294451   0.69910E-06   0.30291E-05    3      6.42
CPU:        300.2684
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-04    2 0.20D-04    3 0.28D-04    4 0.43D-04    5 0.82D-04
                      Fermi level = -6.201697312645796E-002
              ........     Total Charge Density =   25.0000000000125     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4129455      -0.2741295D+02
       FREE ENERGY for  16-th iter=  -27.4132004      -0.2741320D+02
        ki=     10.1631155 ha=     41.8273504 xc=     -7.5318070
        lo=    -88.5634210 nl=      0.7643084 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002549
ETOT:  16    -27.41294552  0.1010E-05  0.1479E-05
FTOT:  16    -27.41320040  0.5537E-06  0.1479E-05
    16   15      -27.41294552   0.10100E-05   0.14791E-05    3      7.72
CPU:        308.0098
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-04    2 0.18D-04    3 0.30D-04    4 0.55D-04    5 0.95D-04
                      Fermi level = -6.209865350060818E-002
              ........     Total Charge Density =   24.9999999999839     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4129457      -0.2741295D+02
       FREE ENERGY for  17-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1631426 ha=     41.8280979 xc=     -7.5318212
        lo=    -88.5641787 nl=      0.7643056 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002549
ETOT:  17    -27.41294566  0.1416E-06  0.1089E-05
FTOT:  17    -27.41320058  0.1746E-06  0.1089E-05
    17   16      -27.41294566   0.14162E-06   0.10886E-05    3      6.99
CPU:        315.0201
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.86D-05    2 0.57D-05    3 0.88D-05    4 0.16D-04    5 0.41D-04
                      Fermi level = -6.210046832779095E-002
              ........     Total Charge Density =   24.9999999999036     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4129457      -0.2741295D+02
       FREE ENERGY for  18-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1631851 ha=     41.8286636 xc=     -7.5318363
        lo=    -88.5647722 nl=      0.7643059 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002549
ETOT:  18    -27.41294571  0.4554E-07  0.7344E-06
FTOT:  18    -27.41320061  0.3673E-07  0.7344E-06
    18   17      -27.41294571   0.45540E-07   0.73437E-06    3      7.03
CPU:        322.0629
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-05    2 0.41D-05    3 0.65D-05    4 0.12D-04    5 0.32D-04
                      Fermi level = -6.210236406443892E-002
              ........     Total Charge Density =   25.0000000000123     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4129457      -0.2741295D+02
       FREE ENERGY for  19-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1631977 ha=     41.8290466 xc=     -7.5318419
        lo=    -88.5651636 nl=      0.7643074 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002550
ETOT:  19    -27.41294567  0.3917E-07  0.3405E-06
FTOT:  19    -27.41320062  0.8869E-08  0.3405E-06
    19   18      -27.41294567   0.39173E-07   0.34055E-06    3      7.02
CPU:        329.1111
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-05    2 0.26D-05    3 0.37D-05    4 0.53D-05    5 0.22D-04
                      Fermi level = -6.210163178055131E-002
              ........     Total Charge Density =   24.9999999999481     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4129456      -0.2741295D+02
       FREE ENERGY for  20-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1632100 ha=     41.8293003 xc=     -7.5318470
        lo=    -88.5654248 nl=      0.7643077 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002550
ETOT:  20    -27.41294564  0.3008E-07  0.1367E-06
FTOT:  20    -27.41320062  0.2075E-08  0.1367E-06
    20   19      -27.41294564   0.30079E-07   0.13668E-06    3      6.82
CPU:        335.9645
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-06    2 0.11D-05    3 0.14D-05    4 0.23D-05    5 0.18D-04
                      Fermi level = -6.210091151195245E-002
              ........     Total Charge Density =   24.9999999999918     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4129456      -0.2741295D+02
       FREE ENERGY for  21-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1632107 ha=     41.8292884 xc=     -7.5318472
        lo=    -88.5654135 nl=      0.7643079 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002550
ETOT:  21    -27.41294564  0.4755E-08  0.6881E-07
FTOT:  21    -27.41320063  0.5238E-09  0.6881E-07
    21   20      -27.41294564   0.47550E-08   0.68809E-07    4      6.12
CPU:        342.0895
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.51D-06    2 0.59D-06    3 0.67D-06    4 0.87D-06    5 0.13D-04
                      Fermi level = -6.210107462868152E-002
              ........     Total Charge Density =   24.9999999999148     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4129456      -0.2741295D+02
       FREE ENERGY for  22-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1632100 ha=     41.8292812 xc=     -7.5318470
        lo=    -88.5654060 nl=      0.7643078 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002550
ETOT:  22    -27.41294564  0.4961E-09  0.4655E-07
FTOT:  22    -27.41320063  0.2754E-10  0.4655E-07
    22    1      -27.41294564   0.49612E-09   0.46554E-07    5      6.71
CPU:        348.8029
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.70D-06    2 0.73D-06    3 0.86D-06    4 0.11D-05    5 0.11D-04
                      Fermi level = -6.210137344519004E-002
              ........     Total Charge Density =   24.9999999999880     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  23-th iter=  -27.4129456      -0.2741295D+02
       FREE ENERGY for  23-th iter=  -27.4132006      -0.2741320D+02
        ki=     10.1632095 ha=     41.8292778 xc=     -7.5318469
        lo=    -88.5654021 nl=      0.7643079 ew=     15.9275082
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002550
ETOT:  23    -27.41294564  0.1752E-08  0.1737E-07
FTOT:  23    -27.41320063  0.1188E-09  0.1737E-07
    23    2      -27.41294564   0.17518E-08   0.17366E-07    6      7.24
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41294564 A.U.
                   FREE ENERGY     =         -27.41320063 A.U.
                KINETIC ENERGY     =          10.16320950 A.U.
                HARTREE ENERGY     =          41.82927776 A.U.
                     XC ENERGY     =          -7.53184685 A.U.
                  LOCAL ENERGY     =         -88.56540211 A.U.
               NONLOCAL ENERGY     =           0.76430787 A.U.
                  EWALD ENERGY     =          15.92750819 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00025498 A.U.

                                         FERMI ENERGY =      -0.06210137
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60979 -0.42305 -0.34117 -0.24251 -0.19449 -0.18526 -0.17384 -0.15935
 -0.15871 -0.09758 -0.09754 -0.06828 -0.02150 -0.01189  0.01907  0.03570
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00006  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60787 -0.38258 -0.30423 -0.30154 -0.23738 -0.21433 -0.18082 -0.16402
 -0.14168 -0.13926 -0.07912 -0.06629 -0.06209 -0.03017  0.01394  0.02077
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00585  0.49412  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60787 -0.38258 -0.30423 -0.30154 -0.23738 -0.21433 -0.18082 -0.16402
 -0.14168 -0.13926 -0.07912 -0.06629 -0.06209 -0.03017  0.01394  0.02077
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00585  0.49412  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60979 -0.42305 -0.34117 -0.24251 -0.19449 -0.18526 -0.17384 -0.15935
 -0.15871 -0.09758 -0.09754 -0.06828 -0.02150 -0.01189  0.01907  0.03570
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00006  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60787 -0.38258 -0.30423 -0.30154 -0.23738 -0.21433 -0.18082 -0.16402
 -0.14168 -0.13926 -0.07912 -0.06629 -0.06209 -0.03017  0.01394  0.02077
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00585  0.49412  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60570 -0.34235 -0.27052 -0.26278 -0.25980 -0.22205 -0.19580 -0.18851
 -0.17917 -0.16473 -0.15754 -0.11268 -0.09815 -0.05274 -0.02940 -0.00025
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60570 -0.34235 -0.27052 -0.26278 -0.25980 -0.22205 -0.19580 -0.18851
 -0.17917 -0.16473 -0.15754 -0.11268 -0.09815 -0.05274 -0.02940 -0.00025
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60787 -0.38258 -0.30423 -0.30154 -0.23738 -0.21433 -0.18082 -0.16402
 -0.14168 -0.13926 -0.07912 -0.06629 -0.06209 -0.03017  0.01394  0.02077
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00585  0.49412  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4129456402473        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4132006252226        25.0000000000000     
 Force on atoms:          23 -TH iterations
     ia=    1   0.0000000097  -0.0000000412  -0.0092562079
     ia=    2   0.0000000436  -0.0000001026   0.0093292037
     ia=    3  -0.0000000649   0.0000001425  -0.0045869575
     ia=    4   0.0000000417   0.0000000762   0.0020810761
     ia=    5  -0.0000000346  -0.0000000923   0.0020810646
     ia=    6   0.0000000508  -0.0000001222  -0.0011354919
     ia=    7  -0.0000000489   0.0000001139   0.0015001732
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      2:23           TOTAL CPU TIME =    356.04 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     2    -27.41294564  0.009329  0.008036

    ATOM              COORDINATES                        FORCES
MD:   2
MD:     1 Cl   -0.000001    3.826701    4.101289   0.00000 -0.00000 -0.00926
MD:     2 Al   -0.000001    3.826703   -0.106987   0.00000 -0.00000  0.00933
MD:     3 Al    3.826701   -0.000003   -0.058207  -0.00000  0.00000 -0.00459
MD:     4 Al    0.000000    0.000000   -3.826700   0.00000  0.00000  0.00208
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00000 -0.00000  0.00208
MD:     6 Al    0.000000    3.826700   -7.653400   0.00000 -0.00000 -0.00114
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00000  0.00000  0.00150
GDIIS:F.D.C=    0.000000 ABSF.=    0.013919
GDIIS:   2
GDIIS:   1   -0.000001    3.826701    4.063862   -0.000000  0.000000 -0.000733
GDIIS:   2   -0.000001    3.826703   -0.069265   -0.000000  0.000000  0.000472
GDIIS:   3    3.826701   -0.000003   -0.076754    0.000000 -0.000000 -0.006255
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.056283

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.182184025312153608

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        357.3068
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-01    2 0.15D-01    3 0.12D-01    4 0.83D-02    5 0.68D-02
Residual:    1 0.12D-02    2 0.21D-02    3 0.17D-02    4 0.95D-03    5 0.84D-03
                      Fermi level = -6.165031406046519E-002
              ........     Total Charge Density =   25.0000000000141     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4133390      -0.2741334D+02
       FREE ENERGY for   1-th iter=  -27.4136006      -0.2741360D+02
        ki=     10.1715383 ha=     42.0833618 xc=     -7.5353945
        lo=    -89.0775237 nl=      0.7624950 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002616
ETOT:   1    -27.41333901  0.3934E-03  0.7083E-03
FTOT:   1    -27.41360060  0.4000E-03  0.7083E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    2      -27.41333901   0.39337E-03   0.70829E-03    2     12.27
CPU:        369.5861
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.23D-02    2 0.49D-02    3 0.57D-02    4 0.44D-02    5 0.55D-02
                      Fermi level = -7.083119792370982E-002
              ........     Total Charge Density =   24.9999999999710     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.3896177      -0.2738962D+02
       FREE ENERGY for   2-th iter=  -27.3898970      -0.2738990D+02
        ki=     10.1887029 ha=     43.0198832 xc=     -7.5425487
        lo=    -90.0028897 nl=      0.7650505 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002793
ETOT:   2    -27.38961770  0.2372E-01  0.8009E-03
FTOT:   2    -27.38989702  0.2370E-01  0.8009E-03
     2    1      -27.38961770   0.23721E-01   0.80094E-03    2      5.52
CPU:        375.1077
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-03    2 0.17D-02    3 0.22D-02    4 0.20D-02    5 0.22D-02
                      Fermi level = -7.095252557864404E-002
              ........     Total Charge Density =   25.0000000000776     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.3851918      -0.2738519D+02
       FREE ENERGY for   3-th iter=  -27.3854714      -0.2738547D+02
        ki=     10.1853202 ha=     43.0862423 xc=     -7.5418600
        lo=    -90.0617597 nl=      0.7646813 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002797
ETOT:   3    -27.38519176  0.4426E-02  0.8874E-03
FTOT:   3    -27.38547144  0.4426E-02  0.8874E-03
     3    2      -27.38519176   0.44259E-02   0.88744E-03    2      6.84
CPU:        381.9567
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-02    2 0.30D-02    3 0.32D-02    4 0.27D-02    5 0.40D-02
                      Fermi level = -6.877611276182985E-002
              ........     Total Charge Density =   25.0000000000953     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4096617      -0.2740966D+02
       FREE ENERGY for   4-th iter=  -27.4099375      -0.2740994D+02
        ki=     10.1710468 ha=     42.4636335 xc=     -7.5368422
        lo=    -89.4518833 nl=      0.7621995 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002758
ETOT:   4    -27.40966170  0.2447E-01  0.5641E-03
FTOT:   4    -27.40993750  0.2447E-01  0.5641E-03
     4    3      -27.40966170   0.24470E-01   0.56409E-03    2      7.88
CPU:        389.8459
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-02    2 0.36D-02    3 0.44D-02    4 0.29D-02    5 0.35D-02
                      Fermi level = -6.667267045547161E-002
              ........     Total Charge Density =   25.0000000000337     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4128775      -0.2741288D+02
       FREE ENERGY for   5-th iter=  -27.4131444      -0.2741314D+02
        ki=     10.1924976 ha=     42.0532614 xc=     -7.5417745
        lo=    -89.0620502 nl=      0.7630041 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002669
ETOT:   5    -27.41287748  0.3216E-02  0.2105E-03
FTOT:   5    -27.41314435  0.3207E-02  0.2105E-03
     5    4      -27.41287748   0.32158E-02   0.21048E-03    2      6.47
CPU:        396.3327
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.67D-03    2 0.12D-02    3 0.14D-02    4 0.92D-03    5 0.12D-02
                      Fermi level = -6.661148749365151E-002
              ........     Total Charge Density =   25.0000000000329     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4132394      -0.2741324D+02
       FREE ENERGY for   6-th iter=  -27.4135063      -0.2741351D+02
        ki=     10.1812389 ha=     42.1582440 xc=     -7.5388262
        lo=    -89.1589677 nl=      0.7628875 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002669
ETOT:   6    -27.41323945  0.3620E-03  0.6465E-04
FTOT:   6    -27.41350631  0.3620E-03  0.6465E-04
     6    5      -27.41323945   0.36197E-03   0.64651E-04    3      7.11
CPU:        403.4497
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.24D-03    2 0.35D-03    3 0.43D-03    4 0.31D-03    5 0.47D-03
                      Fermi level = -6.604366795250714E-002
              ........     Total Charge Density =   25.0000000000114     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4132582      -0.2741326D+02
       FREE ENERGY for   7-th iter=  -27.4135239      -0.2741352D+02
        ki=     10.1834465 ha=     42.1757105 xc=     -7.5394594
        lo=    -89.1780812 nl=      0.7629415 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002657
ETOT:   7    -27.41325821  0.1877E-04  0.5327E-04
FTOT:   7    -27.41352391  0.1760E-04  0.5327E-04
     7    6      -27.41325821   0.18765E-04   0.53274E-04    3      5.66
CPU:        409.1150
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-03    2 0.14D-03    3 0.19D-03    4 0.14D-03    5 0.21D-03
                      Fermi level = -6.543463174010844E-002
              ........     Total Charge Density =   25.0000000000075     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4133073      -0.2741331D+02
       FREE ENERGY for   8-th iter=  -27.4135718      -0.2741357D+02
        ki=     10.1810019 ha=     42.1578823 xc=     -7.5386985
        lo=    -89.1583763 nl=      0.7626993 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002645
ETOT:   8    -27.41330728  0.4907E-04  0.4281E-04
FTOT:   8    -27.41357176  0.4784E-04  0.4281E-04
     8    7      -27.41330728   0.49069E-04   0.42813E-04    3      5.55
CPU:        414.6877
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-03    2 0.39D-03    3 0.50D-03    4 0.40D-03    5 0.37D-03
                      Fermi level = -6.309688024550979E-002
              ........     Total Charge Density =   24.9999999999382     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4134329      -0.2741343D+02
       FREE ENERGY for   9-th iter=  -27.4136920      -0.2741369D+02
        ki=     10.1824336 ha=     42.1120046 xc=     -7.5388373
        lo=    -89.1137424 nl=      0.7625247 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002591
ETOT:   9    -27.41343290  0.1256E-03  0.3011E-04
FTOT:   9    -27.41369198  0.1202E-03  0.3011E-04
     9    8      -27.41343290   0.12561E-03   0.30110E-04    3      6.31
CPU:        421.0308
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-03    2 0.17D-03    3 0.21D-03    4 0.19D-03    5 0.24D-03
                      Fermi level = -6.209506589666261E-002
              ........     Total Charge Density =   24.9999999999851     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4134424      -0.2741344D+02
       FREE ENERGY for  10-th iter=  -27.4136993      -0.2741370D+02
        ki=     10.1800080 ha=     42.1036801 xc=     -7.5380425
        lo=    -89.1036160 nl=      0.7623440 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002569
ETOT:  10    -27.41344240  0.9503E-05  0.2074E-04
FTOT:  10    -27.41369934  0.7359E-05  0.2074E-04
    10    9      -27.41344240   0.95029E-05   0.20736E-04    3      7.00
CPU:        428.0435
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.82D-04    2 0.11D-03    3 0.12D-03    4 0.12D-03    5 0.17D-03
                      Fermi level = -6.137908539338063E-002
              ........     Total Charge Density =   24.9999999999111     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4134481      -0.2741345D+02
       FREE ENERGY for  11-th iter=  -27.4137043      -0.2741370D+02
        ki=     10.1798843 ha=     42.0951919 xc=     -7.5379444
        lo=    -89.0950059 nl=      0.7622420 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002562
ETOT:  11    -27.41344811  0.5714E-05  0.1485E-04
FTOT:  11    -27.41370432  0.4988E-05  0.1485E-04
    11   10      -27.41344811   0.57141E-05   0.14847E-04    3      5.37
CPU:        433.4240
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.43D-04    2 0.84D-04    3 0.10D-03    4 0.10D-03    5 0.15D-03
                      Fermi level = -6.084632924119791E-002
              ........     Total Charge Density =   25.0000000000430     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4134513      -0.2741345D+02
       FREE ENERGY for  12-th iter=  -27.4137067      -0.2741371D+02
        ki=     10.1794480 ha=     42.0854451 xc=     -7.5377587
        lo=    -89.0849668 nl=      0.7621971 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002554
ETOT:  12    -27.41345130  0.3191E-05  0.9202E-05
FTOT:  12    -27.41370667  0.2345E-05  0.9202E-05
    12   11      -27.41345130   0.31910E-05   0.92020E-05    3      6.79
CPU:        440.2273
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-04    2 0.60D-04    3 0.78D-04    4 0.10D-03    5 0.16D-03
                      Fermi level = -6.087202587429887E-002
              ........     Total Charge Density =   24.9999999999923     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4134515      -0.2741345D+02
       FREE ENERGY for  13-th iter=  -27.4137076      -0.2741371D+02
        ki=     10.1793190 ha=     42.0868265 xc=     -7.5377162
        lo=    -89.0862938 nl=      0.7622290 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  13    -27.41345154  0.2322E-06  0.5566E-05
FTOT:  13    -27.41370756  0.8931E-06  0.5566E-05
    13   12      -27.41345154   0.23222E-06   0.55662E-05    3      7.66
CPU:        447.9096
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.32D-04    2 0.46D-04    3 0.60D-04    4 0.84D-04    5 0.13D-03
                      Fermi level = -6.060333429607358E-002
              ........     Total Charge Density =   24.9999999999430     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4134520      -0.2741345D+02
       FREE ENERGY for  14-th iter=  -27.4137083      -0.2741371D+02
        ki=     10.1789574 ha=     42.0844922 xc=     -7.5375793
        lo=    -89.0837334 nl=      0.7622271 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002562
ETOT:  14    -27.41345204  0.5042E-06  0.3810E-05
FTOT:  14    -27.41370828  0.7176E-06  0.3810E-05
    14   13      -27.41345204   0.50421E-06   0.38100E-05    3      7.09
CPU:        455.0171
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.65D-05    2 0.12D-04    3 0.15D-04    4 0.21D-04    5 0.43D-04
                      Fermi level = -6.057113871438350E-002
              ........     Total Charge Density =   25.0000000000789     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4134526      -0.2741345D+02
       FREE ENERGY for  15-th iter=  -27.4137087      -0.2741371D+02
        ki=     10.1789226 ha=     42.0824791 xc=     -7.5375575
        lo=    -89.0817060 nl=      0.7622252 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  15    -27.41345264  0.5958E-06  0.2449E-05
FTOT:  15    -27.41370868  0.3961E-06  0.2449E-05
    15   14      -27.41345264   0.59580E-06   0.24494E-05    3      6.48
CPU:        461.5194
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-04    2 0.27D-04    3 0.29D-04    4 0.33D-04    5 0.48D-04
                      Fermi level = -6.055758507364999E-002
              ........     Total Charge Density =   25.0000000000579     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4134531      -0.2741345D+02
       FREE ENERGY for  16-th iter=  -27.4137090      -0.2741371D+02
        ki=     10.1788722 ha=     42.0802757 xc=     -7.5375293
        lo=    -89.0794873 nl=      0.7622316 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  16    -27.41345306  0.4213E-06  0.8951E-06
FTOT:  16    -27.41370902  0.3421E-06  0.8951E-06
    16   15      -27.41345306   0.42130E-06   0.89512E-06    3      6.42
CPU:        467.9624
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.64D-05    2 0.84D-05    3 0.99D-05    4 0.14D-04    5 0.28D-04
                      Fermi level = -6.054115033324446E-002
              ........     Total Charge Density =   25.0000000000035     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4134531      -0.2741345D+02
       FREE ENERGY for  17-th iter=  -27.4137091      -0.2741371D+02
        ki=     10.1787864 ha=     42.0794374 xc=     -7.5374991
        lo=    -89.0785896 nl=      0.7622277 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  17    -27.41345308  0.1908E-07  0.3425E-06
FTOT:  17    -27.41370907  0.4757E-07  0.3425E-06
    17   16      -27.41345308   0.19085E-07   0.34248E-06    3      6.59
CPU:        474.5652
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.38D-05    2 0.42D-05    3 0.59D-05    4 0.82D-05    5 0.22D-04
                      Fermi level = -6.053641155772921E-002
              ........     Total Charge Density =   24.9999999999823     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4134531      -0.2741345D+02
       FREE ENERGY for  18-th iter=  -27.4137091      -0.2741371D+02
        ki=     10.1787713 ha=     42.0790619 xc=     -7.5374926
        lo=    -89.0782053 nl=      0.7622276 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  18    -27.41345310  0.2288E-07  0.1428E-06
FTOT:  18    -27.41370907  0.4747E-08  0.1428E-06
    18   17      -27.41345310   0.22880E-07   0.14278E-06    3      6.62
CPU:        481.2018
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.80D-06    2 0.11D-05    3 0.14D-05    4 0.25D-05    5 0.13D-04
                      Fermi level = -6.053644360763513E-002
              ........     Total Charge Density =   25.0000000000281     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4134531      -0.2741345D+02
       FREE ENERGY for  19-th iter=  -27.4137091      -0.2741371D+02
        ki=     10.1787770 ha=     42.0790463 xc=     -7.5374943
        lo=    -89.0781934 nl=      0.7622274 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  19    -27.41345310  0.9004E-09  0.7833E-07
FTOT:  19    -27.41370907  0.1274E-09  0.7833E-07
    19   18      -27.41345310   0.90036E-09   0.78333E-07    4      6.35
CPU:        487.5786
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-06    2 0.78D-06    3 0.94D-06    4 0.12D-05    5 0.11D-04
                      Fermi level = -6.053668676663004E-002
              ........     Total Charge Density =   24.9999999999956     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4134531      -0.2741345D+02
       FREE ENERGY for  20-th iter=  -27.4137091      -0.2741371D+02
        ki=     10.1787806 ha=     42.0790873 xc=     -7.5374956
        lo=    -89.0782367 nl=      0.7622272 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  20    -27.41345310  0.1475E-08  0.4339E-07
FTOT:  20    -27.41370907  0.6613E-10  0.4339E-07
    20   19      -27.41345310   0.14748E-08   0.43395E-07    5      6.35
CPU:        493.9396
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.52D-06    2 0.56D-06    3 0.64D-06    4 0.57D-06    5 0.80D-05
                      Fermi level = -6.053636746528074E-002
              ........     Total Charge Density =   24.9999999999671     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4134531      -0.2741345D+02
       FREE ENERGY for  21-th iter=  -27.4137091      -0.2741371D+02
        ki=     10.1787804 ha=     42.0790841 xc=     -7.5374955
        lo=    -89.0782335 nl=      0.7622273 ew=     16.1821840
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002560
ETOT:  21    -27.41345310  0.1808E-08  0.2349E-07
FTOT:  21    -27.41370907  0.1042E-10  0.2349E-07
    21   20      -27.41345310   0.18085E-08   0.23486E-07    6      6.91
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41345310 A.U.
                   FREE ENERGY     =         -27.41370907 A.U.
                KINETIC ENERGY     =          10.17878042 A.U.
                HARTREE ENERGY     =          42.07908414 A.U.
                     XC ENERGY     =          -7.53749547 A.U.
                  LOCAL ENERGY     =         -89.07823348 A.U.
               NONLOCAL ENERGY     =           0.76222727 A.U.
                  EWALD ENERGY     =          16.18218403 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00025597 A.U.

                                         FERMI ENERGY =      -0.06053637
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61445 -0.42143 -0.33999 -0.24460 -0.19455 -0.18500 -0.17383 -0.16178
 -0.16111 -0.09615 -0.09610 -0.06736 -0.01994 -0.01031  0.02068  0.03695
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00001  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61254 -0.38099 -0.30325 -0.30022 -0.23910 -0.21532 -0.18257 -0.16706
 -0.14149 -0.13831 -0.07782 -0.06474 -0.06052 -0.02879  0.01540  0.02235
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00565  0.49434  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61254 -0.38099 -0.30325 -0.30022 -0.23910 -0.21532 -0.18257 -0.16706
 -0.14149 -0.13831 -0.07782 -0.06474 -0.06052 -0.02879  0.01540  0.02235
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00565  0.49434  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61445 -0.42143 -0.33999 -0.24460 -0.19455 -0.18500 -0.17383 -0.16178
 -0.16111 -0.09615 -0.09610 -0.06736 -0.01994 -0.01031  0.02068  0.03695
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00001  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61254 -0.38099 -0.30325 -0.30022 -0.23910 -0.21532 -0.18257 -0.16706
 -0.14149 -0.13831 -0.07782 -0.06474 -0.06052 -0.02879  0.01540  0.02235
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00565  0.49434  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61038 -0.34080 -0.27046 -0.26156 -0.25840 -0.22434 -0.19756 -0.19015
 -0.17819 -0.16431 -0.15779 -0.11182 -0.09662 -0.05154 -0.02808  0.00111
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61038 -0.34080 -0.27046 -0.26156 -0.25840 -0.22434 -0.19756 -0.19015
 -0.17819 -0.16431 -0.15779 -0.11182 -0.09662 -0.05154 -0.02808  0.00111
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61254 -0.38099 -0.30325 -0.30022 -0.23910 -0.21532 -0.18257 -0.16706
 -0.14149 -0.13831 -0.07782 -0.06474 -0.06052 -0.02879  0.01540  0.02235
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00565  0.49434  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4134531032399        24.9999999999999     
   FTOT(Q) + SM_energy =  -27.4137090705478        24.9999999999999     
 Force on atoms:          21 -TH iterations
     ia=    1   0.0000000116   0.0000000004  -0.0016925542
     ia=    2   0.0000000307  -0.0000000762   0.0015450343
     ia=    3  -0.0000000570   0.0000001214  -0.0050901616
     ia=    4   0.0000000301   0.0000000566   0.0023948663
     ia=    5  -0.0000000198  -0.0000000774   0.0023948638
     ia=    6   0.0000000383  -0.0000000991  -0.0009149520
     ia=    7  -0.0000000394   0.0000000909   0.0013764726
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      3:21           TOTAL CPU TIME =    500.85 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     3    -27.41345310  0.005090  0.003223

    ATOM              COORDINATES                        FORCES
MD:   3
MD:     1 Cl   -0.000001    3.826701    4.063862   0.00000  0.00000 -0.00169
MD:     2 Al   -0.000001    3.826703   -0.069265   0.00000 -0.00000  0.00155
MD:     3 Al    3.826701   -0.000003   -0.076754  -0.00000  0.00000 -0.00509
MD:     4 Al    0.000000    0.000000   -3.826700   0.00000  0.00000  0.00239
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00000 -0.00000  0.00239
MD:     6 Al    0.000000    3.826700   -7.653400   0.00000 -0.00000 -0.00091
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00000  0.00000  0.00138
GDIIS:F.D.C=    0.000000 ABSF.=    0.005582
GDIIS:   3
GDIIS:   1   -0.000000    3.826701    4.012368    0.000000 -0.000000  0.000102
GDIIS:   2   -0.000000    3.826700   -0.023701    0.000000 -0.000001  0.000100
GDIIS:   3    3.826699    0.000002   -0.269685   -0.000000  0.000001 -0.000008
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.204817

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.691445079209618285

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        502.3145
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.23D-01    2 0.26D-01    3 0.20D-01    4 0.20D-01    5 0.22D-01
Residual:    1 0.16D-02    2 0.29D-02    3 0.34D-02    4 0.26D-02    5 0.30D-02
                      Fermi level = -6.054111486539948E-002
              ........     Total Charge Density =   24.9999999999878     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4134774      -0.2741348D+02
       FREE ENERGY for   1-th iter=  -27.4137598      -0.2741376D+02
        ki=     10.2212590 ha=     42.5735078 xc=     -7.5547479
        lo=    -90.1006578 nl=      0.7557164 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:   1    -27.41347738  0.2428E-04  0.1068E-02
FTOT:   1    -27.41375977  0.5070E-04  0.1068E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   20      -27.41347738   0.24278E-04   0.10676E-02    1     11.02
CPU:        513.3447
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-02    2 0.66D-02    3 0.11D-01    4 0.12D-01    5 0.13D-01
                      Fermi level = -8.747505359718602E-002
              ........     Total Charge Density =   25.0000000000896     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.2659496      -0.2726595D+02
       FREE ENERGY for   2-th iter=  -27.2658527      -0.2726585D+02
        ki=     10.1028642 ha=     43.5829122 xc=     -7.5326162
        lo=    -90.8623423 nl=      0.7517875 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=      0.0000969
ETOT:   2    -27.26594955  0.1475E+00  0.1853E-02
FTOT:   2    -27.26585269  0.1479E+00  0.1853E-02
     2    1      -27.26594955   0.14753E+00   0.18529E-02    0      6.39
CPU:        519.7452
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-02    2 0.24D-02    3 0.45D-02    4 0.53D-02    5 0.61D-02
                      Fermi level = -8.854624331830592E-002
              ........     Total Charge Density =   25.0000000000572     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.2282658      -0.2722827D+02
       FREE ENERGY for   3-th iter=  -27.2282027      -0.2722820D+02
        ki=     10.0546109 ha=     43.6416602 xc=     -7.5193077
        lo=    -90.8445798 nl=      0.7479056 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=      0.0000631
ETOT:   3    -27.22826577  0.3768E-01  0.2203E-02
FTOT:   3    -27.22820269  0.3765E-01  0.2203E-02
     3    2      -27.22826577   0.37684E-01   0.22034E-02    1      6.47
CPU:        526.2220
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-02    2 0.54D-02    3 0.66D-02    4 0.74D-02    5 0.77D-02
                      Fermi level = -7.915734549538556E-002
              ........     Total Charge Density =   24.9999999999234     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3866858      -0.2738669D+02
       FREE ENERGY for   4-th iter=  -27.3869046      -0.2738690D+02
        ki=     10.0930072 ha=     42.9033243 xc=     -7.5195391
        lo=    -90.3053365 nl=      0.7504132 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002188
ETOT:   4    -27.38668581  0.1584E+00  0.1242E-02
FTOT:   4    -27.38690460  0.1587E+00  0.1242E-02
     4    3      -27.38668581   0.15842E+00   0.12421E-02    0      6.51
CPU:        532.7391
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-02    2 0.59D-02    3 0.79D-02    4 0.67D-02    5 0.53D-02
                      Fermi level = -7.374610402871568E-002
              ........     Total Charge Density =   24.9999999999887     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4116032      -0.2741160D+02
       FREE ENERGY for   5-th iter=  -27.4118739      -0.2741187D+02
        ki=     10.2353352 ha=     42.5268133 xc=     -7.5583959
        lo=    -90.0639068 nl=      0.7571060 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002707
ETOT:   5    -27.41160318  0.2492E-01  0.3495E-03
FTOT:   5    -27.41187389  0.2497E-01  0.3495E-03
     5    4      -27.41160318   0.24917E-01   0.34947E-03    2      6.73
CPU:        539.4876
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-02    2 0.18D-02    3 0.23D-02    4 0.19D-02    5 0.18D-02
                      Fermi level = -7.289838629239496E-002
              ........     Total Charge Density =   25.0000000000064     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4115560      -0.2741156D+02
       FREE ENERGY for   6-th iter=  -27.4118200      -0.2741182D+02
        ki=     10.2099521 ha=     42.6720894 xc=     -7.5524842
        lo=    -90.1887848 nl=      0.7562264 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002640
ETOT:   6    -27.41155600  0.4718E-04  0.1925E-03
FTOT:   6    -27.41181999  0.5390E-04  0.1925E-03
     6    5      -27.41155600   0.47185E-04   0.19254E-03    2      7.06
CPU:        546.5587
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.47D-03    2 0.62D-03    3 0.63D-03    4 0.60D-03    5 0.74D-03
                      Fermi level = -7.135595719544123E-002
              ........     Total Charge Density =   25.0000000000347     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4121012      -0.2741210D+02
       FREE ENERGY for   7-th iter=  -27.4123710      -0.2741237D+02
        ki=     10.2137677 ha=     42.6653971 xc=     -7.5536886
        lo=    -90.1848391 nl=      0.7558167 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002698
ETOT:   7    -27.41210122  0.5452E-03  0.1649E-03
FTOT:   7    -27.41237101  0.5510E-03  0.1649E-03
     7    6      -27.41210122   0.54523E-03   0.16494E-03    2      6.23
CPU:        552.8018
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-03    2 0.11D-02    3 0.14D-02    4 0.13D-02    5 0.13D-02
                      Fermi level = -6.618548704811228E-002
              ........     Total Charge Density =   25.0000000000637     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4134407      -0.2741344D+02
       FREE ENERGY for   8-th iter=  -27.4137218      -0.2741372D+02
        ki=     10.2211991 ha=     42.6077686 xc=     -7.5555213
        lo=    -90.1336236 nl=      0.7552914 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002810
ETOT:   8    -27.41344073  0.1340E-02  0.9174E-04
FTOT:   8    -27.41372176  0.1351E-02  0.9174E-04
     8    7      -27.41344073   0.13395E-02   0.91735E-04    3      6.18
CPU:        559.0001
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-03    2 0.48D-03    3 0.61D-03    4 0.67D-03    5 0.79D-03
                      Fermi level = -6.453891249837038E-002
              ........     Total Charge Density =   24.9999999999947     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4135175      -0.2741352D+02
       FREE ENERGY for   9-th iter=  -27.4137995      -0.2741380D+02
        ki=     10.2276807 ha=     42.6043701 xc=     -7.5570901
        lo=    -90.1355489 nl=      0.7556255 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:   9    -27.41351755  0.7682E-04  0.5647E-04
FTOT:   9    -27.41379947  0.7771E-04  0.5647E-04
     9    8      -27.41351755   0.76819E-04   0.56468E-04    3      6.60
CPU:        565.6220
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-03    2 0.20D-03    3 0.23D-03    4 0.28D-03    5 0.41D-03
                      Fermi level = -6.388701294829470E-002
              ........     Total Charge Density =   24.9999999999762     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4135250      -0.2741352D+02
       FREE ENERGY for  10-th iter=  -27.4138069      -0.2741381D+02
        ki=     10.2242999 ha=     42.5960673 xc=     -7.5560486
        lo=    -90.1248358 nl=      0.7555470 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  10    -27.41352500  0.7450E-05  0.3864E-04
FTOT:  10    -27.41380690  0.7432E-05  0.3864E-04
    10    9      -27.41352500   0.74501E-05   0.38643E-04    3      6.67
CPU:        572.3107
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-03    2 0.26D-03    3 0.27D-03    4 0.28D-03    5 0.41D-03
                      Fermi level = -6.201851964193111E-002
              ........     Total Charge Density =   25.0000000000356     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4135416      -0.2741354D+02
       FREE ENERGY for  11-th iter=  -27.4138237      -0.2741382D+02
        ki=     10.2230109 ha=     42.5842336 xc=     -7.5555082
        lo=    -90.1121582 nl=      0.7554353 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002821
ETOT:  11    -27.41354162  0.1662E-04  0.2581E-04
FTOT:  11    -27.41382374  0.1684E-04  0.2581E-04
    11   10      -27.41354162   0.16623E-04   0.25805E-04    3      6.78
CPU:        579.1064
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.66D-04    2 0.14D-03    3 0.16D-03    4 0.13D-03    5 0.22D-03
                      Fermi level = -6.146963663018834E-002
              ........     Total Charge Density =   25.0000000000361     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4135496      -0.2741355D+02
       FREE ENERGY for  12-th iter=  -27.4138318      -0.2741383D+02
        ki=     10.2235711 ha=     42.5750859 xc=     -7.5555898
        lo=    -90.1035142 nl=      0.7554523 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  12    -27.41354960  0.7977E-05  0.1535E-04
FTOT:  12    -27.41383178  0.8037E-05  0.1535E-04
    12   11      -27.41354960   0.79770E-05   0.15347E-04    3      5.80
CPU:        584.9214
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-04    2 0.88D-04    3 0.96D-04    4 0.12D-03    5 0.22D-03
                      Fermi level = -6.097944664909360E-002
              ........     Total Charge Density =   25.0000000000209     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4135543      -0.2741355D+02
       FREE ENERGY for  13-th iter=  -27.4138365      -0.2741384D+02
        ki=     10.2229139 ha=     42.5679368 xc=     -7.5553327
        lo=    -90.0959512 nl=      0.7554339 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  13    -27.41355430  0.4698E-05  0.1140E-04
FTOT:  13    -27.41383651  0.4737E-05  0.1140E-04
    13   12      -27.41355430   0.46978E-05   0.11402E-04    3      6.34
CPU:        591.2858
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.43D-04    2 0.98D-04    3 0.11D-03    4 0.12D-03    5 0.16D-03
                      Fermi level = -6.068487931177059E-002
              ........     Total Charge Density =   25.0000000000618     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4135586      -0.2741356D+02
       FREE ENERGY for  14-th iter=  -27.4138409      -0.2741384D+02
        ki=     10.2220850 ha=     42.5598263 xc=     -7.5550192
        lo=    -90.0873152 nl=      0.7554194 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  14    -27.41355862  0.4320E-05  0.7268E-05
FTOT:  14    -27.41384087  0.4359E-05  0.7268E-05
    14   13      -27.41355862   0.43199E-05   0.72685E-05    3      6.50
CPU:        597.7960
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-04    2 0.53D-04    3 0.62D-04    4 0.92D-04    5 0.16D-03
                      Fermi level = -6.030710709362992E-002
              ........     Total Charge Density =   25.0000000000929     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4135605      -0.2741356D+02
       FREE ENERGY for  15-th iter=  -27.4138429      -0.2741384D+02
        ki=     10.2215879 ha=     42.5511240 xc=     -7.5548003
        lo=    -90.0783253 nl=      0.7554080 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  15    -27.41356055  0.1930E-05  0.4131E-05
FTOT:  15    -27.41384286  0.1984E-05  0.4131E-05
    15   14      -27.41356055   0.19295E-05   0.41314E-05    3      6.36
CPU:        604.1751
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.27D-04    3 0.28D-04    4 0.40D-04    5 0.86D-04
                      Fermi level = -6.028590222020722E-002
              ........     Total Charge Density =   24.9999999999542     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4135607      -0.2741356D+02
       FREE ENERGY for  16-th iter=  -27.4138430      -0.2741384D+02
        ki=     10.2216597 ha=     42.5498759 xc=     -7.5548085
        lo=    -90.0771431 nl=      0.7554103 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  16    -27.41356071  0.1602E-06  0.1953E-05
FTOT:  16    -27.41384303  0.1696E-06  0.1953E-05
    16   15      -27.41356071   0.16018E-06   0.19533E-05    3      6.36
CPU:        610.5458
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.25D-04    3 0.23D-04    4 0.31D-04    5 0.86D-04
                      Fermi level = -6.023796739413018E-002
              ........     Total Charge Density =   24.9999999999131     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4135608      -0.2741356D+02
       FREE ENERGY for  17-th iter=  -27.4138431      -0.2741384D+02
        ki=     10.2216219 ha=     42.5488647 xc=     -7.5547870
        lo=    -90.0761157 nl=      0.7554103 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  17    -27.41356076  0.5569E-07  0.7066E-06
FTOT:  17    -27.41384309  0.6217E-07  0.7066E-06
    17   16      -27.41356076   0.55686E-07   0.70658E-06    3      6.39
CPU:        616.9594
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.34D-05    2 0.58D-05    3 0.59D-05    4 0.90D-05    5 0.51D-04
                      Fermi level = -6.022931147801529E-002
              ........     Total Charge Density =   24.9999999999588     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4135608      -0.2741356D+02
       FREE ENERGY for  18-th iter=  -27.4138431      -0.2741384D+02
        ki=     10.2215726 ha=     42.5482879 xc=     -7.5547694
        lo=    -90.0755062 nl=      0.7554092 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  18    -27.41356078  0.1441E-07  0.4011E-06
FTOT:  18    -27.41384310  0.1427E-07  0.4011E-06
    18   17      -27.41356078   0.14409E-07   0.40110E-06    3      6.35
CPU:        623.3303
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.53D-05    2 0.46D-05    3 0.69D-05    4 0.13D-04    5 0.55D-04
                      Fermi level = -6.023352858513037E-002
              ........     Total Charge Density =   24.9999999999671     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4135608      -0.2741356D+02
       FREE ENERGY for  19-th iter=  -27.4138431      -0.2741384D+02
        ki=     10.2215605 ha=     42.5483724 xc=     -7.5547660
        lo=    -90.0755808 nl=      0.7554080 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  19    -27.41356079  0.1069E-07  0.1786E-06
FTOT:  19    -27.41384311  0.1009E-07  0.1786E-06
    19   18      -27.41356079   0.10687E-07   0.17859E-06    3      4.86
CPU:        628.2224
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.21D-05    2 0.22D-05    3 0.30D-05    4 0.46D-05    5 0.31D-04
                      Fermi level = -6.023253695846778E-002
              ........     Total Charge Density =   24.9999999999070     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4135608      -0.2741356D+02
       FREE ENERGY for  20-th iter=  -27.4138431      -0.2741384D+02
        ki=     10.2215542 ha=     42.5483200 xc=     -7.5547635
        lo=    -90.0755244 nl=      0.7554078 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  20    -27.41356079  0.8564E-09  0.8336E-07
FTOT:  20    -27.41384311  0.1062E-08  0.8336E-07
    20   19      -27.41356079   0.85638E-09   0.83356E-07    4      6.58
CPU:        634.8163
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-06    2 0.60D-06    3 0.75D-06    4 0.11D-05    5 0.32D-04
                      Fermi level = -6.023156525864946E-002
              ........     Total Charge Density =   25.0000000000902     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4135608      -0.2741356D+02
       FREE ENERGY for  21-th iter=  -27.4138431      -0.2741384D+02
        ki=     10.2215533 ha=     42.5482634 xc=     -7.5547630
        lo=    -90.0754674 nl=      0.7554079 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  21    -27.41356079  0.2026E-10  0.4562E-07
FTOT:  21    -27.41384311  0.2327E-09  0.4562E-07
    21   20      -27.41356079   0.20265E-10   0.45617E-07    5      6.89
CPU:        641.7107
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.56D-06    2 0.59D-06    3 0.62D-06    4 0.76D-06    5 0.22D-04
                      Fermi level = -6.023149992340415E-002
              ........     Total Charge Density =   24.9999999999268     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4135608      -0.2741356D+02
       FREE ENERGY for  22-th iter=  -27.4138431      -0.2741384D+02
        ki=     10.2215550 ha=     42.5482527 xc=     -7.5547634
        lo=    -90.0754582 nl=      0.7554080 ew=     16.6914451
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  22    -27.41356079  0.1409E-09  0.2736E-07
FTOT:  22    -27.41384311  0.5739E-10  0.2736E-07
    22    1      -27.41356079   0.14094E-09   0.27361E-07    6      6.31
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41356079 A.U.
                   FREE ENERGY     =         -27.41384311 A.U.
                KINETIC ENERGY     =          10.22155500 A.U.
                HARTREE ENERGY     =          42.54825274 A.U.
                     XC ENERGY     =          -7.55476340 A.U.
                  LOCAL ENERGY     =         -90.07545823 A.U.
               NONLOCAL ENERGY     =           0.75540803 A.U.
                  EWALD ENERGY     =          16.69144508 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028233 A.U.

                                         FERMI ENERGY =      -0.06023150
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61875 -0.42394 -0.34031 -0.24754 -0.19559 -0.18771 -0.17642 -0.16417
 -0.16310 -0.09714 -0.09604 -0.06620 -0.02318 -0.01273  0.02279  0.03849
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00010  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61691 -0.38353 -0.30454 -0.30195 -0.24152 -0.21637 -0.18500 -0.16960
 -0.14246 -0.14045 -0.07692 -0.06744 -0.06023 -0.02740  0.01538  0.02013
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49995  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61691 -0.38353 -0.30454 -0.30195 -0.24152 -0.21637 -0.18500 -0.16960
 -0.14246 -0.14045 -0.07692 -0.06744 -0.06023 -0.02740  0.01538  0.02013
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49995  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61875 -0.42394 -0.34031 -0.24754 -0.19559 -0.18771 -0.17642 -0.16417
 -0.16310 -0.09714 -0.09604 -0.06620 -0.02318 -0.01273  0.02279  0.03849
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00010  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61691 -0.38353 -0.30454 -0.30195 -0.24152 -0.21637 -0.18500 -0.16960
 -0.14246 -0.14045 -0.07692 -0.06744 -0.06023 -0.02740  0.01538  0.02013
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49995  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61479 -0.34338 -0.27237 -0.26350 -0.26089 -0.22737 -0.19887 -0.19241
 -0.18016 -0.16500 -0.15966 -0.11174 -0.09624 -0.05097 -0.02660  0.00301
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61479 -0.34338 -0.27237 -0.26350 -0.26089 -0.22737 -0.19887 -0.19241
 -0.18016 -0.16500 -0.15966 -0.11174 -0.09624 -0.05097 -0.02660  0.00301
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61691 -0.38353 -0.30454 -0.30195 -0.24152 -0.21637 -0.18500 -0.16960
 -0.14246 -0.14045 -0.07692 -0.06744 -0.06023 -0.02740  0.01538  0.02013
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49995  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4135607879690        25.0000000000003     
   FTOT(Q) + SM_energy =  -27.4138431130366        25.0000000000003     
 Force on atoms:          22 -TH iterations
     ia=    1  -0.0000000596   0.0000000070   0.0084097886
     ia=    2  -0.0000000174   0.0000000215  -0.0078474357
     ia=    3   0.0000000406  -0.0000000707   0.0009009494
     ia=    4  -0.0000000236  -0.0000000115   0.0000108392
     ia=    5   0.0000000024   0.0000000519   0.0000108434
     ia=    6  -0.0000000035   0.0000000188  -0.0015662061
     ia=    7   0.0000000157  -0.0000000259   0.0000726250
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      4:22           TOTAL CPU TIME =    648.03 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     4    -27.41356079  0.008410  0.006661

    ATOM              COORDINATES                        FORCES
MD:   4
MD:     1 Cl   -0.000000    3.826701    4.012368  -0.00000  0.00000  0.00841
MD:     2 Al   -0.000000    3.826700   -0.023701  -0.00000  0.00000 -0.00785
MD:     3 Al    3.826699    0.000002   -0.269685   0.00000 -0.00000  0.00090
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000  0.00001
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000  0.00001
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00157
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000 -0.00000  0.00007
GDIIS:F.D.C=    0.000000 ABSF.=    0.011538
GDIIS:   4
GDIIS:   1    0.000000    3.826701    3.989698    0.000000 -0.000000  0.000000
GDIIS:   2    0.000000    3.826700   -0.003467    0.000001 -0.000001  0.000000
GDIIS:   3    3.826699    0.000003   -0.300104   -0.000001  0.000002 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.042996

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.866540225046719570

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        648.9836
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.87D-02    2 0.99D-02    3 0.73D-02    4 0.56D-02    5 0.49D-02
Residual:    1 0.73D-03    2 0.13D-02    3 0.12D-02    4 0.80D-03    5 0.67D-03
                      Fermi level = -6.002754949028893E-002
              ........     Total Charge Density =   25.0000000000017     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4130098      -0.2741301D+02
       FREE ENERGY for   1-th iter=  -27.4132922      -0.2741329D+02
        ki=     10.2323504 ha=     42.7234897 xc=     -7.5589081
        lo=    -90.4301740 nl=      0.7536920 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:   1    -27.41300975  0.5510E-03  0.4355E-03
FTOT:   1    -27.41329218  0.5509E-03  0.4355E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    1      -27.41300975   0.55104E-03   0.43546E-03    2      9.67
CPU:        658.6560
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-02    2 0.30D-02    3 0.36D-02    4 0.27D-02    5 0.24D-02
                      Fermi level = -6.768149753811592E-002
              ........     Total Charge Density =   25.0000000000180     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.4081851      -0.2740819D+02
       FREE ENERGY for   2-th iter=  -27.4084618      -0.2740846D+02
        ki=     10.2296666 ha=     43.1849711 xc=     -7.5598518
        lo=    -90.8836945 nl=      0.7541832 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002767
ETOT:   2    -27.40818512  0.4825E-02  0.4673E-03
FTOT:   2    -27.40846182  0.4830E-02  0.4673E-03
     2    1      -27.40818512   0.48246E-02   0.46731E-03    2      5.24
CPU:        663.9005
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.48D-03    2 0.12D-02    3 0.15D-02    4 0.12D-02    5 0.12D-02
                      Fermi level = -6.790454547514717E-002
              ........     Total Charge Density =   24.9999999999555     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.4064024      -0.2740640D+02
       FREE ENERGY for   3-th iter=  -27.4066787      -0.2740668D+02
        ki=     10.2237279 ha=     43.2569714 xc=     -7.5584939
        lo=    -90.9486848 nl=      0.7535368 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002763
ETOT:   3    -27.40640239  0.1783E-02  0.5697E-03
FTOT:   3    -27.40667872  0.1783E-02  0.5697E-03
     3    2      -27.40640239   0.17827E-02   0.56966E-03    2      6.25
CPU:        670.1617
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-02    2 0.22D-02    3 0.25D-02    4 0.17D-02    5 0.16D-02
                      Fermi level = -6.589608564401545E-002
              ........     Total Charge Density =   25.0000000000234     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4116921      -0.2741169D+02
       FREE ENERGY for   4-th iter=  -27.4119719      -0.2741197D+02
        ki=     10.2261122 ha=     42.9362733 xc=     -7.5582431
        lo=    -90.6355671 nl=      0.7531925 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002798
ETOT:   4    -27.41169208  0.5290E-02  0.2610E-03
FTOT:   4    -27.41197185  0.5293E-02  0.2610E-03
     4    3      -27.41169208   0.52897E-02   0.26098E-03    2      6.43
CPU:        676.5976
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-03    2 0.15D-02    3 0.18D-02    4 0.13D-02    5 0.11D-02
                      Fermi level = -6.420238499106848E-002
              ........     Total Charge Density =   24.9999999999878     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4128758      -0.2741288D+02
       FREE ENERGY for   5-th iter=  -27.4131575      -0.2741316D+02
        ki=     10.2383221 ha=     42.7990965 xc=     -7.5610015
        lo=    -90.5098935 nl=      0.7540604 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002817
ETOT:   5    -27.41287580  0.1184E-02  0.6458E-04
FTOT:   5    -27.41315747  0.1186E-02  0.6458E-04
     5    4      -27.41287580   0.11837E-02   0.64578E-04    3      6.59
CPU:        683.1940
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.27D-03    2 0.38D-03    3 0.42D-03    4 0.30D-03    5 0.35D-03
                      Fermi level = -6.353152595423009E-002
              ........     Total Charge Density =   24.9999999999440     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4128624      -0.2741286D+02
       FREE ENERGY for   6-th iter=  -27.4131443      -0.2741314D+02
        ki=     10.2343011 ha=     42.7987017 xc=     -7.5599463
        lo=    -90.5062697 nl=      0.7538105 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:   6    -27.41286244  0.1336E-04  0.6868E-04
FTOT:   6    -27.41314435  0.1313E-04  0.6868E-04
     6    5      -27.41286244   0.13364E-04   0.68677E-04    3      7.05
CPU:        690.2694
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.67D-04    2 0.12D-03    3 0.14D-03    4 0.14D-03    5 0.17D-03
                      Fermi level = -6.302460738013367E-002
              ........     Total Charge Density =   25.0000000000108     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4129220      -0.2741292D+02
       FREE ENERGY for   7-th iter=  -27.4132041      -0.2741320D+02
        ki=     10.2351625 ha=     42.7861743 xc=     -7.5601357
        lo=    -90.4944134 nl=      0.7537501 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002821
ETOT:   7    -27.41292204  0.5960E-04  0.5816E-04
FTOT:   7    -27.41320412  0.5977E-04  0.5816E-04
     7    6      -27.41292204   0.59604E-04   0.58161E-04    3      6.74
CPU:        697.0184
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.23D-03    2 0.55D-03    3 0.66D-03    4 0.49D-03    5 0.42D-03
                      Fermi level = -6.092948756687341E-002
              ........     Total Charge Density =   25.0000000000219     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4130412      -0.2741304D+02
       FREE ENERGY for   8-th iter=  -27.4133236      -0.2741332D+02
        ki=     10.2355536 ha=     42.7242049 xc=     -7.5600134
        lo=    -90.4328560 nl=      0.7535294 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:   8    -27.41304123  0.1192E-03  0.2540E-04
FTOT:   8    -27.41332364  0.1195E-03  0.2540E-04
     8    7      -27.41304123   0.11919E-03   0.25403E-04    3      6.64
CPU:        703.6706
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.93D-04    2 0.19D-03    3 0.23D-03    4 0.19D-03    5 0.21D-03
                      Fermi level = -6.082975380917362E-002
              ........     Total Charge Density =   24.9999999999557     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4130384      -0.2741304D+02
       FREE ENERGY for   9-th iter=  -27.4133208      -0.2741332D+02
        ki=     10.2368361 ha=     42.7360766 xc=     -7.5603506
        lo=    -90.4457813 nl=      0.7536406 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:   9    -27.41303837  0.2856E-05  0.1688E-04
FTOT:   9    -27.41332079  0.2851E-05  0.1688E-04
     9    8      -27.41303837   0.28561E-05   0.16880E-04    3      6.06
CPU:        709.7416
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.43D-04    2 0.65D-04    3 0.67D-04    4 0.60D-04    5 0.94D-04
                      Fermi level = -6.058711340729314E-002
              ........     Total Charge Density =   25.0000000000563     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4130393      -0.2741304D+02
       FREE ENERGY for  10-th iter=  -27.4133217      -0.2741332D+02
        ki=     10.2359388 ha=     42.7339226 xc=     -7.5600755
        lo=    -90.4429463 nl=      0.7535810 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:  10    -27.41303926  0.8871E-06  0.1531E-04
FTOT:  10    -27.41332169  0.8924E-06  0.1531E-04
    10    9      -27.41303926   0.88710E-06   0.15308E-04    3      6.44
CPU:        716.2005
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.46D-04    2 0.93D-04    3 0.97D-04    4 0.10D-03    5 0.13D-03
                      Fermi level = -6.004341272089603E-002
              ........     Total Charge Density =   25.0000000000027     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4130421      -0.2741304D+02
       FREE ENERGY for  11-th iter=  -27.4133245      -0.2741332D+02
        ki=     10.2359139 ha=     42.7265917 xc=     -7.5600119
        lo=    -90.4356280 nl=      0.7535520 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  11    -27.41304209  0.2833E-05  0.8288E-05
FTOT:  11    -27.41332454  0.2858E-05  0.8288E-05
    11   10      -27.41304209   0.28332E-05   0.82882E-05    3      6.60
CPU:        722.8150
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-04    2 0.69D-04    3 0.79D-04    4 0.12D-03    5 0.17D-03
                      Fermi level = -5.964039096045576E-002
              ........     Total Charge Density =   25.0000000000968     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4130432      -0.2741304D+02
       FREE ENERGY for  12-th iter=  -27.4133257      -0.2741333D+02
        ki=     10.2353706 ha=     42.7218475 xc=     -7.5598123
        lo=    -90.4305160 nl=      0.7535267 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  12    -27.41304320  0.1113E-05  0.4462E-05
FTOT:  12    -27.41332567  0.1123E-05  0.4462E-05
    12   11      -27.41304320   0.11126E-05   0.44617E-05    3      6.39
CPU:        729.2224
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-04    2 0.34D-04    3 0.40D-04    4 0.59D-04    5 0.91D-04
                      Fermi level = -5.960431259838815E-002
              ........     Total Charge Density =   25.0000000000345     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4130436      -0.2741304D+02
       FREE ENERGY for  13-th iter=  -27.4133261      -0.2741333D+02
        ki=     10.2353425 ha=     42.7211234 xc=     -7.5597921
        lo=    -90.4297971 nl=      0.7535394 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  13    -27.41304364  0.4374E-06  0.3251E-05
FTOT:  13    -27.41332610  0.4380E-06  0.3251E-05
    13   12      -27.41304364   0.43739E-06   0.32508E-05    3      6.24
CPU:        735.4843
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-04    2 0.34D-04    3 0.39D-04    4 0.52D-04    5 0.73D-04
                      Fermi level = -5.950116179642851E-002
              ........     Total Charge Density =   25.0000000000008     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4130442      -0.2741304D+02
       FREE ENERGY for  14-th iter=  -27.4133267      -0.2741333D+02
        ki=     10.2351555 ha=     42.7184606 xc=     -7.5597142
        lo=    -90.4270377 nl=      0.7535514 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  14    -27.41304423  0.5889E-06  0.2285E-05
FTOT:  14    -27.41332670  0.5932E-06  0.2285E-05
    14   13      -27.41304423   0.58888E-06   0.22849E-05    3      6.63
CPU:        742.1282
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.69D-05    2 0.13D-04    3 0.13D-04    4 0.21D-04    5 0.32D-04
                      Fermi level = -5.947033633250881E-002
              ........     Total Charge Density =   24.9999999999800     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4130444      -0.2741304D+02
       FREE ENERGY for  15-th iter=  -27.4133269      -0.2741333D+02
        ki=     10.2351076 ha=     42.7164836 xc=     -7.5596895
        lo=    -90.4250350 nl=      0.7535487 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  15    -27.41304439  0.1595E-06  0.1171E-05
FTOT:  15    -27.41332686  0.1617E-06  0.1171E-05
    15   14      -27.41304439   0.15946E-06   0.11709E-05    3      6.49
CPU:        748.6335
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.45D-05    2 0.77D-05    3 0.78D-05    4 0.12D-04    5 0.24D-04
                      Fermi level = -5.945126762882112E-002
              ........     Total Charge Density =   25.0000000000185     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4130444      -0.2741304D+02
       FREE ENERGY for  16-th iter=  -27.4133269      -0.2741333D+02
        ki=     10.2350673 ha=     42.7160085 xc=     -7.5596745
        lo=    -90.4245316 nl=      0.7535457 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  16    -27.41304441  0.1978E-07  0.4752E-06
FTOT:  16    -27.41332688  0.2068E-07  0.4752E-06
    16   15      -27.41304441   0.19776E-07   0.47525E-06    3      6.77
CPU:        755.4151
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.75D-05    2 0.89D-05    3 0.11D-04    4 0.15D-04    5 0.25D-04
                      Fermi level = -5.944048573915672E-002
              ........     Total Charge Density =   24.9999999999140     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4130444      -0.2741304D+02
       FREE ENERGY for  17-th iter=  -27.4133269      -0.2741333D+02
        ki=     10.2350337 ha=     42.7156767 xc=     -7.5596615
        lo=    -90.4241780 nl=      0.7535445 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  17    -27.41304442  0.1252E-07  0.1835E-06
FTOT:  17    -27.41332689  0.1351E-07  0.1835E-06
    17   16      -27.41304442   0.12523E-07   0.18351E-06    3      6.22
CPU:        761.6457
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-05    2 0.18D-05    3 0.20D-05    4 0.32D-05    5 0.12D-04
                      Fermi level = -5.944105756459765E-002
              ........     Total Charge Density =   24.9999999999596     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4130444      -0.2741304D+02
       FREE ENERGY for  18-th iter=  -27.4133269      -0.2741333D+02
        ki=     10.2350276 ha=     42.7154708 xc=     -7.5596587
        lo=    -90.4239693 nl=      0.7535450 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  18    -27.41304442  0.7511E-09  0.9043E-07
FTOT:  18    -27.41332689  0.7987E-09  0.9043E-07
    18   17      -27.41304442   0.75110E-09   0.90434E-07    4      6.65
CPU:        768.3245
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.64D-06    2 0.89D-06    3 0.10D-05    4 0.16D-05    5 0.99D-05
                      Fermi level = -5.944208632361393E-002
              ........     Total Charge Density =   25.0000000000001     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4130444      -0.2741304D+02
       FREE ENERGY for  19-th iter=  -27.4133269      -0.2741333D+02
        ki=     10.2350320 ha=     42.7155126 xc=     -7.5596603
        lo=    -90.4240141 nl=      0.7535452 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  19    -27.41304442  0.3152E-09  0.4724E-07
FTOT:  19    -27.41332689  0.1665E-09  0.4724E-07
    19   18      -27.41304442   0.31516E-09   0.47245E-07    5      6.20
CPU:        774.5472
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.53D-06    2 0.65D-06    3 0.76D-06    4 0.90D-06    5 0.71D-05
                      Fermi level = -5.944255228775606E-002
              ........     Total Charge Density =   25.0000000000360     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4130444      -0.2741304D+02
       FREE ENERGY for  20-th iter=  -27.4133269      -0.2741333D+02
        ki=     10.2350342 ha=     42.7155417 xc=     -7.5596611
        lo=    -90.4240447 nl=      0.7535453 ew=     16.8665402
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:  20    -27.41304442  0.1462E-09  0.2063E-07
FTOT:  20    -27.41332689  0.8124E-10  0.2063E-07
    20   19      -27.41304442   0.14617E-09   0.20629E-07    6      6.98
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41304442 A.U.
                   FREE ENERGY     =         -27.41332689 A.U.
                KINETIC ENERGY     =          10.23503420 A.U.
                HARTREE ENERGY     =          42.71554168 A.U.
                     XC ENERGY     =          -7.55966106 A.U.
                  LOCAL ENERGY     =         -90.42404474 A.U.
               NONLOCAL ENERGY     =           0.75354528 A.U.
                  EWALD ENERGY     =          16.86654023 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028247 A.U.

                                         FERMI ENERGY =      -0.05944255
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62153 -0.42348 -0.33975 -0.24898 -0.19579 -0.18812 -0.17666 -0.16547
 -0.16436 -0.09655 -0.09533 -0.06562 -0.02279 -0.01229  0.02375  0.03928
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00006  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61970 -0.38310 -0.30423 -0.30154 -0.24270 -0.21694 -0.18608 -0.17148
 -0.14225 -0.14031 -0.07620 -0.06701 -0.05944 -0.02661  0.01610  0.02062
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49997  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61970 -0.38310 -0.30423 -0.30154 -0.24270 -0.21694 -0.18608 -0.17148
 -0.14225 -0.14031 -0.07620 -0.06701 -0.05944 -0.02661  0.01610  0.02062
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49997  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62153 -0.42348 -0.33975 -0.24898 -0.19579 -0.18812 -0.17666 -0.16547
 -0.16436 -0.09655 -0.09533 -0.06562 -0.02279 -0.01229  0.02375  0.03928
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00006  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61970 -0.38310 -0.30423 -0.30154 -0.24270 -0.21694 -0.18608 -0.17148
 -0.14225 -0.14031 -0.07620 -0.06701 -0.05944 -0.02661  0.01610  0.02062
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49997  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61759 -0.34298 -0.27267 -0.26315 -0.26054 -0.22862 -0.20001 -0.19363
 -0.17995 -0.16468 -0.15987 -0.11127 -0.09546 -0.05033 -0.02578  0.00388
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61759 -0.34298 -0.27267 -0.26315 -0.26054 -0.22862 -0.20001 -0.19363
 -0.17995 -0.16468 -0.15987 -0.11127 -0.09546 -0.05033 -0.02578  0.00388
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61970 -0.38310 -0.30423 -0.30154 -0.24270 -0.21694 -0.18608 -0.17148
 -0.14225 -0.14031 -0.07620 -0.06701 -0.05944 -0.02661  0.01610  0.02062
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.49997  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4130444223753        25.0000000000001     
   FTOT(Q) + SM_energy =  -27.4133268947871        25.0000000000001     
 Force on atoms:          20 -TH iterations
     ia=    1  -0.0000000157   0.0000000137   0.0145078428
     ia=    2  -0.0000000216   0.0000000382  -0.0139550507
     ia=    3   0.0000000602  -0.0000001119   0.0016111714
     ia=    4  -0.0000000420  -0.0000000229  -0.0002597350
     ia=    5   0.0000000083   0.0000000856  -0.0002597364
     ia=    6  -0.0000000201   0.0000000352  -0.0015537663
     ia=    7   0.0000000189  -0.0000000397  -0.0000944453
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      5:20           TOTAL CPU TIME =    781.53 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     5    -27.41304442  0.014508  0.011659

    ATOM              COORDINATES                        FORCES
MD:   5
MD:     1 Cl    0.000000    3.826701    3.989698  -0.00000  0.00000  0.01451
MD:     2 Al    0.000000    3.826700   -0.003467  -0.00000  0.00000 -0.01396
MD:     3 Al    3.826699    0.000003   -0.300104   0.00000 -0.00000  0.00161
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000 -0.00026
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000 -0.00026
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00155
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000 -0.00000 -0.00009
GDIIS:F.D.C=    0.000000 ABSF.=    0.020194
GDIIS:   5
GDIIS:   1   -0.000007    3.826701    3.866163   -0.000001  0.000000  0.000000
GDIIS:   2    0.000000    3.826697    0.145816    0.000000 -0.000001  0.000000
GDIIS:   3    3.826697    0.000007   -0.502319   -0.000001  0.000002 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.280067

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     17.859791774653931640

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        782.5342
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.51D-01    2 0.57D-01    3 0.41D-01    4 0.33D-01    5 0.31D-01
Residual:    1 0.55D-02    2 0.86D-02    3 0.78D-02    4 0.39D-02    5 0.40D-02
                      Fermi level = -5.779410350935958E-002
              ........     Total Charge Density =   24.9999999999916     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.3996929      -0.2739969D+02
       FREE ENERGY for   1-th iter=  -27.3999756      -0.2739998D+02
        ki=     10.3259917 ha=     43.7130672 xc=     -7.5914479
        lo=    -92.4484541 nl=      0.7413583 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   1    -27.39969293  0.1335E-01  0.2510E-02
FTOT:   1    -27.39997559  0.1335E-01  0.2510E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   19      -27.39969293   0.13351E-01   0.25099E-02    1     12.06
CPU:        794.5984
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.52D-02    2 0.15D-01    3 0.19D-01    4 0.16D-01    5 0.13D-01
                      Fermi level = -9.823501906661804E-002
              ........     Total Charge Density =   24.9999999999900     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.2761164      -0.2727612D+02
       FREE ENERGY for   2-th iter=  -27.2764882      -0.2727649D+02
        ki=     10.3437552 ha=     46.1225064 xc=     -7.6064763
        lo=    -94.7387984 nl=      0.7431050 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0003719
ETOT:   2    -27.27611635  0.1236E+00  0.2465E-02
FTOT:   2    -27.27648822  0.1235E+00  0.2465E-02
     2    1      -27.27611635   0.12358E+00   0.24653E-02    0      6.62
CPU:        801.2192
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-02    2 0.52D-02    3 0.76D-02    4 0.69D-02    5 0.63D-02
                      Fermi level = -9.888202688573419E-002
              ........     Total Charge Density =   24.9999999999615     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.2597669      -0.2725977D+02
       FREE ENERGY for   3-th iter=  -27.2601375      -0.2726014D+02
        ki=     10.3240086 ha=     46.2576772 xc=     -7.6019110
        lo=    -94.8383885 nl=      0.7390550 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0003706
ETOT:   3    -27.25976690  0.1635E-01  0.2706E-02
FTOT:   3    -27.26013750  0.1635E-01  0.2706E-02
     3    2      -27.25976690   0.16349E-01   0.27064E-02    1      4.46
CPU:        805.6889
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.38D-02    2 0.71D-02    3 0.79D-02    4 0.59D-02    5 0.50D-02
                      Fermi level = -9.007578483195616E-002
              ........     Total Charge Density =   24.9999999999711     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3373713      -0.2733737D+02
       FREE ENERGY for   4-th iter=  -27.3376315      -0.2733763D+02
        ki=     10.2477286 ha=     45.0989221 xc=     -7.5757123
        lo=    -93.6998483 nl=      0.7317468 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002602
ETOT:   4    -27.33737134  0.7760E-01  0.2191E-02
FTOT:   4    -27.33763153  0.7749E-01  0.2191E-02
     4    3      -27.33737134   0.77604E-01   0.21909E-02    1      6.51
CPU:        812.2084
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.49D-02    2 0.11D-01    3 0.12D-01    4 0.79D-02    5 0.65D-02
                      Fermi level = -7.893969866597161E-002
              ........     Total Charge Density =   25.0000000000279     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.3934543      -0.2739345D+02
       FREE ENERGY for   5-th iter=  -27.3937074      -0.2739371D+02
        ki=     10.3253175 ha=     44.0661841 xc=     -7.5943155
        lo=    -92.7875821 nl=      0.7371499 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002531
ETOT:   5    -27.39345435  0.5608E-01  0.1115E-02
FTOT:   5    -27.39370743  0.5608E-01  0.1115E-02
     5    4      -27.39345435   0.56083E-01   0.11148E-02    1      6.36
CPU:        818.5715
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-02    2 0.35D-02    3 0.37D-02    4 0.28D-02    5 0.26D-02
                      Fermi level = -7.593862106753367E-002
              ........     Total Charge Density =   25.0000000000051     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.3951781      -0.2739518D+02
       FREE ENERGY for   6-th iter=  -27.3954583      -0.2739546D+02
        ki=     10.3202131 ha=     44.1042831 xc=     -7.5924096
        lo=    -92.8263080 nl=      0.7392516 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002802
ETOT:   6    -27.39517813  0.1724E-02  0.6053E-03
FTOT:   6    -27.39545835  0.1751E-02  0.6053E-03
     6    5      -27.39517813   0.17238E-02   0.60526E-03    2      6.40
CPU:        824.9864
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.97D-03    2 0.17D-02    3 0.20D-02    4 0.19D-02    5 0.18D-02
                      Fermi level = -7.020431696148471E-002
              ........     Total Charge Density =   25.0000000000074     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.3992470      -0.2739925D+02
       FREE ENERGY for   7-th iter=  -27.3995295      -0.2739953D+02
        ki=     10.3349292 ha=     43.9270722 xc=     -7.5957969
        lo=    -92.6656535 nl=      0.7404102 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002825
ETOT:   7    -27.39924697  0.4069E-02  0.2927E-03
FTOT:   7    -27.39952949  0.4071E-02  0.2927E-03
     7    6      -27.39924697   0.40688E-02   0.29266E-03    2      6.66
CPU:        831.6557
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.92D-03    2 0.19D-02    3 0.20D-02    4 0.16D-02    5 0.14D-02
                      Fermi level = -6.443188623623891E-002
              ........     Total Charge Density =   25.0000000000081     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4009310      -0.2740093D+02
       FREE ENERGY for   8-th iter=  -27.4012137      -0.2740121D+02
        ki=     10.3403489 ha=     43.7768482 xc=     -7.5965664
        lo=    -92.5221353 nl=      0.7407818 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   8    -27.40093102  0.1684E-02  0.1149E-03
FTOT:   8    -27.40121367  0.1684E-02  0.1149E-03
     8    7      -27.40093102   0.16840E-02   0.11494E-03    2      6.37
CPU:        838.0319
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.38D-03    2 0.61D-03    3 0.60D-03    4 0.58D-03    5 0.69D-03
                      Fermi level = -6.251271429185407E-002
              ........     Total Charge Density =   24.9999999999737     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4008883      -0.2740089D+02
       FREE ENERGY for   9-th iter=  -27.4011709      -0.2740117D+02
        ki=     10.3420695 ha=     43.8045192 xc=     -7.5969187
        lo=    -92.5511358 nl=      0.7407858 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   9    -27.40088827  0.4275E-04  0.1061E-03
FTOT:   9    -27.40117092  0.4275E-04  0.1061E-03
     9    8      -27.40088827   0.42750E-04   0.10613E-03    2      3.40
CPU:        841.4424
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-03    2 0.59D-03    3 0.56D-03    4 0.50D-03    5 0.59D-03
                      Fermi level = -5.884448761255408E-002
              ........     Total Charge Density =   25.0000000000997     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4010828      -0.2740108D+02
       FREE ENERGY for  10-th iter=  -27.4013654      -0.2740137D+02
        ki=     10.3375954 ha=     43.7551036 xc=     -7.5953000
        lo=    -92.4984603 nl=      0.7401868 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  10    -27.40108277  0.1945E-03  0.8321E-04
FTOT:  10    -27.40136543  0.1945E-03  0.8321E-04
    10    9      -27.40108277   0.19451E-03   0.83215E-04    3      3.40
CPU:        844.8530
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-03    2 0.70D-03    3 0.72D-03    4 0.55D-03    5 0.63D-03
                      Fermi level = -5.506208764615889E-002
              ........     Total Charge Density =   25.0000000000284     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4011683      -0.2740117D+02
       FREE ENERGY for  11-th iter=  -27.4014510      -0.2740145D+02
        ki=     10.3381549 ha=     43.6952923 xc=     -7.5949962
        lo=    -92.4394924 nl=      0.7400813 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  11    -27.40116830  0.8552E-04  0.3895E-04
FTOT:  11    -27.40145096  0.8552E-04  0.3895E-04
    11   10      -27.40116830   0.85524E-04   0.38953E-04    3      3.47
CPU:        848.3311
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-03    2 0.34D-03    3 0.33D-03    4 0.27D-03    5 0.40D-03
                      Fermi level = -5.523479043616807E-002
              ........     Total Charge Density =   25.0000000000422     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4012032      -0.2740120D+02
       FREE ENERGY for  12-th iter=  -27.4014859      -0.2740149D+02
        ki=     10.3365907 ha=     43.6902764 xc=     -7.5944789
        lo=    -92.4335469 nl=      0.7401638 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  12    -27.40120319  0.3490E-04  0.3162E-04
FTOT:  12    -27.40148585  0.3490E-04  0.3162E-04
    12   11      -27.40120319   0.34897E-04   0.31622E-04    3      3.43
CPU:        851.7698
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-03    2 0.30D-03    3 0.28D-03    4 0.31D-03    5 0.39D-03
                      Fermi level = -5.442829740665944E-002
              ........     Total Charge Density =   25.0000000000394     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4012331      -0.2740123D+02
       FREE ENERGY for  13-th iter=  -27.4015157      -0.2740152D+02
        ki=     10.3349378 ha=     43.6747011 xc=     -7.5938261
        lo=    -92.4170813 nl=      0.7402436 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  13    -27.40123309  0.2989E-04  0.2265E-04
FTOT:  13    -27.40151574  0.2989E-04  0.2265E-04
    13   12      -27.40123309   0.29892E-04   0.22655E-04    3      3.44
CPU:        855.2189
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.67D-04    2 0.91D-04    3 0.92D-04    4 0.12D-03    5 0.21D-03
                      Fermi level = -5.407524355210314E-002
              ........     Total Charge Density =   24.9999999999284     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4012406      -0.2740124D+02
       FREE ENERGY for  14-th iter=  -27.4015233      -0.2740152D+02
        ki=     10.3347876 ha=     43.6636092 xc=     -7.5936708
        lo=    -92.4060946 nl=      0.7403363 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  14    -27.40124062  0.7535E-05  0.1100E-04
FTOT:  14    -27.40152328  0.7535E-05  0.1100E-04
    14   13      -27.40124062   0.75349E-05   0.10998E-04    3      3.42
CPU:        858.6531
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.34D-04    2 0.52D-04    3 0.55D-04    4 0.96D-04    5 0.18D-03
                      Fermi level = -5.388482440272171E-002
              ........     Total Charge Density =   24.9999999999817     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4012434      -0.2740124D+02
       FREE ENERGY for  15-th iter=  -27.4015260      -0.2740153D+02
        ki=     10.3342121 ha=     43.6581948 xc=     -7.5934660
        lo=    -92.4003244 nl=      0.7403483 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  15    -27.40124338  0.2756E-05  0.6655E-05
FTOT:  15    -27.40152603  0.2756E-05  0.6655E-05
    15   14      -27.40124338   0.27558E-05   0.66548E-05    3      3.41
CPU:        862.0715
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-04    2 0.30D-04    3 0.34D-04    4 0.51D-04    5 0.11D-03
                      Fermi level = -5.378966863760493E-002
              ........     Total Charge Density =   25.0000000000092     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4012437      -0.2740124D+02
       FREE ENERGY for  16-th iter=  -27.4015263      -0.2740153D+02
        ki=     10.3339085 ha=     43.6566005 xc=     -7.5933643
        lo=    -92.3985056 nl=      0.7403254 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  16    -27.40124368  0.3049E-06  0.4777E-05
FTOT:  16    -27.40152634  0.3048E-06  0.4777E-05
    16   15      -27.40124368   0.30489E-06   0.47774E-05    3      3.45
CPU:        865.5342
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.21D-04    2 0.34D-04    3 0.35D-04    4 0.45D-04    5 0.10D-03
                      Fermi level = -5.370221178083481E-002
              ........     Total Charge Density =   25.0000000000359     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4012443      -0.2740124D+02
       FREE ENERGY for  17-th iter=  -27.4015269      -0.2740153D+02
        ki=     10.3338049 ha=     43.6525290 xc=     -7.5933057
        lo=    -92.3943922 nl=      0.7403279 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  17    -27.40124427  0.5917E-06  0.1928E-05
FTOT:  17    -27.40152693  0.5916E-06  0.1928E-05
    17   16      -27.40124427   0.59171E-06   0.19276E-05    3      3.60
CPU:        869.1436
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.83D-05    2 0.16D-04    3 0.17D-04    4 0.18D-04    5 0.65D-04
                      Fermi level = -5.366499042771403E-002
              ........     Total Charge Density =   25.0000000000219     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4012444      -0.2740124D+02
       FREE ENERGY for  18-th iter=  -27.4015270      -0.2740153D+02
        ki=     10.3337952 ha=     43.6507253 xc=     -7.5932949
        lo=    -92.3925883 nl=      0.7403266 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  18    -27.40124436  0.8981E-07  0.5202E-06
FTOT:  18    -27.40152702  0.8978E-07  0.5202E-06
    18   17      -27.40124436   0.89807E-07   0.52023E-06    3      3.52
CPU:        872.6800
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.51D-05    2 0.72D-05    3 0.82D-05    4 0.11D-04    5 0.67D-04
                      Fermi level = -5.365386019710243E-002
              ........     Total Charge Density =   25.0000000000260     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4012444      -0.2740124D+02
       FREE ENERGY for  19-th iter=  -27.4015270      -0.2740153D+02
        ki=     10.3338125 ha=     43.6505373 xc=     -7.5932977
        lo=    -92.3924147 nl=      0.7403265 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  19    -27.40124437  0.9041E-08  0.1876E-06
FTOT:  19    -27.40152703  0.9037E-08  0.1876E-06
    19   18      -27.40124437   0.90412E-08   0.18761E-06    3      3.53
CPU:        876.2292
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-05    2 0.21D-05    3 0.24D-05    4 0.28D-05    5 0.40D-04
                      Fermi level = -5.365026267783665E-002
              ........     Total Charge Density =   24.9999999999874     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4012444      -0.2740124D+02
       FREE ENERGY for  20-th iter=  -27.4015270      -0.2740153D+02
        ki=     10.3338079 ha=     43.6503871 xc=     -7.5932953
        lo=    -92.3922626 nl=      0.7403267 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  20    -27.40124437  0.7706E-09  0.5220E-07
FTOT:  20    -27.40152703  0.7676E-09  0.5220E-07
    20   19      -27.40124437   0.77056E-09   0.52196E-07    4      3.63
CPU:        879.8723
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.59D-06    2 0.73D-06    3 0.81D-06    4 0.10D-05    5 0.44D-04
                      Fermi level = -5.365039329844201E-002
              ........     Total Charge Density =   25.0000000000945     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4012444      -0.2740124D+02
       FREE ENERGY for  21-th iter=  -27.4015270      -0.2740153D+02
        ki=     10.3338064 ha=     43.6503653 xc=     -7.5932948
        lo=    -92.3922398 nl=      0.7403267 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  21    -27.40124437  0.1332E-09  0.2649E-07
FTOT:  21    -27.40152703  0.1331E-09  0.2649E-07
    21   20      -27.40124437   0.13316E-09   0.26487E-07    5      3.60
CPU:        883.4755
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.48D-06    2 0.48D-06    3 0.49D-06    4 0.53D-06    5 0.29D-04
                      Fermi level = -5.365040222195057E-002
              ........     Total Charge Density =   24.9999999999866     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4012444      -0.2740124D+02
       FREE ENERGY for  22-th iter=  -27.4015270      -0.2740153D+02
        ki=     10.3338060 ha=     43.6503635 xc=     -7.5932946
        lo=    -92.3922377 nl=      0.7403266 ew=     17.8597918
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  22    -27.40124437  0.5942E-10  0.1592E-07
FTOT:  22    -27.40152703  0.5932E-10  0.1592E-07
    22    1      -27.40124437   0.59416E-10   0.15922E-07    6      3.97
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.40124437 A.U.
                   FREE ENERGY     =         -27.40152703 A.U.
                KINETIC ENERGY     =          10.33380604 A.U.
                HARTREE ENERGY     =          43.65036354 A.U.
                     XC ENERGY     =          -7.59329464 A.U.
                  LOCAL ENERGY     =         -92.39223772 A.U.
               NONLOCAL ENERGY     =           0.74032664 A.U.
                  EWALD ENERGY     =          17.85979177 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028266 A.U.

                                         FERMI ENERGY =      -0.05365040
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.64114 -0.41995 -0.33560 -0.25933 -0.20011 -0.19500 -0.17715 -0.17050
 -0.17039 -0.09191 -0.09003 -0.06187 -0.01943 -0.00889  0.02988  0.04452
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63943 -0.37979 -0.30224 -0.29842 -0.25091 -0.22184 -0.19226 -0.18481
 -0.13961 -0.13897 -0.07144 -0.06344 -0.05365 -0.02166  0.02130  0.02464
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63943 -0.37979 -0.30224 -0.29842 -0.25091 -0.22184 -0.19226 -0.18481
 -0.13961 -0.13897 -0.07144 -0.06344 -0.05365 -0.02166  0.02130  0.02464
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.64114 -0.41995 -0.33560 -0.25933 -0.20011 -0.19500 -0.17715 -0.17050
 -0.17039 -0.09191 -0.09003 -0.06187 -0.01943 -0.00889  0.02988  0.04452
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63943 -0.37979 -0.30224 -0.29842 -0.25091 -0.22184 -0.19226 -0.18481
 -0.13961 -0.13897 -0.07144 -0.06344 -0.05365 -0.02166  0.02130  0.02464
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63741 -0.33995 -0.27646 -0.26038 -0.25797 -0.23510 -0.20952 -0.20345
 -0.17737 -0.16085 -0.15931 -0.10786 -0.08977 -0.04605 -0.02030  0.00954
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63741 -0.33995 -0.27646 -0.26038 -0.25797 -0.23510 -0.20952 -0.20345
 -0.17737 -0.16085 -0.15931 -0.10786 -0.08977 -0.04605 -0.02030  0.00954
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63943 -0.37979 -0.30224 -0.29842 -0.25091 -0.22184 -0.19226 -0.18481
 -0.13961 -0.13897 -0.07144 -0.06344 -0.05365 -0.02166  0.02130  0.02464
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4012443732224        24.9999999999999     
   FTOT(Q) + SM_energy =  -27.4015270310220        24.9999999999999     
 Force on atoms:          22 -TH iterations
     ia=    1  -0.0000001553   0.0000001382   0.0714170186
     ia=    2   0.0000001111   0.0000000573  -0.0717721516
     ia=    3   0.0000001248  -0.0000003795   0.0079154498
     ia=    4  -0.0000001347  -0.0000000861  -0.0026196975
     ia=    5   0.0000000334   0.0000002861  -0.0026196995
     ia=    6  -0.0000000526   0.0000001139  -0.0013015055
     ia=    7   0.0000000629  -0.0000001225  -0.0010390233
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      6:22           TOTAL CPU TIME =    887.45 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     6    -27.40124437  0.071772  0.058635

    ATOM              COORDINATES                        FORCES
MD:   6
MD:     1 Cl   -0.000007    3.826701    3.866163  -0.00000  0.00000  0.07142
MD:     2 Al    0.000000    3.826697    0.145816   0.00000  0.00000 -0.07177
MD:     3 Al    3.826697    0.000007   -0.502319   0.00000 -0.00000  0.00792
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000 -0.00262
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000 -0.00262
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00130
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000 -0.00000 -0.00104
GDIIS:F.D.C=    0.000000 ABSF.=    0.101559
GDIIS:   6
GDIIS:   1   -0.000007    3.826701    4.206503   -0.000000 -0.000000  0.000000
GDIIS:   2   -0.000001    3.826703   -0.189033    0.000000 -0.000000  0.000000
GDIIS:   3    3.826702   -0.000005   -0.026077   -0.000000 -0.000000 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.674361

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     15.237027254086243033

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        888.3561
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D+00    2 0.87D-01    3 0.12D+00    4 0.12D+00    5 0.10D+00
Residual:    1 0.10D-01    2 0.21D-01    3 0.25D-01    4 0.13D-01    5 0.11D-01
                      Fermi level = -5.695679521664419E-002
              ........     Total Charge Density =   24.9999999999799     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4011567      -0.2740116D+02
       FREE ENERGY for   1-th iter=  -27.4013131      -0.2740131D+02
        ki=     10.1872438 ha=     41.0550806 xc=     -7.5359563
        lo=    -87.1122055 nl=      0.7676534 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001565
ETOT:   1    -27.40115667  0.8770E-04  0.6491E-02
FTOT:   1    -27.40131314  0.2139E-03  0.6491E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    1      -27.40115667   0.87701E-04   0.64912E-02    1      5.94
CPU:        894.2974
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.42D-01    2 0.61D-01    3 0.28D-01    4 0.31D-01    5 0.41D-01
                      Fermi level =  4.993907918202137E-002
              ........     Total Charge Density =   24.9999999999540     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -25.2092534      -0.2520925D+02
       FREE ENERGY for   2-th iter=  -25.2093958      -0.2520940D+02
        ki=      9.9376696 ha=     30.0221465 xc=     -7.3421747
        lo=    -73.8443530 nl=      0.7804310 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001424
ETOT:   2    -25.20925340  0.2192E+01  0.7222E-02
FTOT:   2    -25.20939580  0.2192E+01  0.7222E-02
     2    1      -25.20925340   0.21919E+01   0.72217E-02    0      3.44
CPU:        897.7385
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-01    2 0.20D-01    3 0.85D-02    4 0.11D-01    5 0.20D-01
                      Fermi level =  4.380355590109429E-002
              ........     Total Charge Density =   25.0000000000775     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -23.5060871      -0.2350609D+02
       FREE ENERGY for   3-th iter=  -23.5060187      -0.2350602D+02
        ki=      9.8466572 ha=     26.2125092 xc=     -7.2630756
        lo=    -68.3120770 nl=      0.7728717 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=      0.0000684
ETOT:   3    -23.50608712  0.1703E+01  0.8857E-02
FTOT:   3    -23.50601874  0.1703E+01  0.8857E-02
     3    2      -23.50608712   0.17032E+01   0.88566E-02    0      3.69
CPU:        901.4386
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.32D-01    2 0.42D-01    3 0.34D-01    4 0.31D-01    5 0.37D-01
                      Fermi level =  4.373744127988222E-002
              ........     Total Charge Density =   25.0000000000345     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -26.8335371      -0.2683354D+02
       FREE ENERGY for   4-th iter=  -26.8340155      -0.2683402D+02
        ki=      9.9189180 ha=     35.2715706 xc=     -7.3833555
        lo=    -80.6356019 nl=      0.7579044 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0004784
ETOT:   4    -26.83353715  0.3327E+01  0.2651E-02
FTOT:   4    -26.83401553  0.3328E+01  0.2651E-02
     4    3      -26.83353715   0.33275E+01   0.26508E-02    0      3.58
CPU:        905.0298
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.95D-02    2 0.17D-01    3 0.16D-01    4 0.18D-01    5 0.20D-01
                      Fermi level =  2.205998276176333E-002
              ........     Total Charge Density =   25.0000000000024     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.1645449      -0.2716454D+02
       FREE ENERGY for   5-th iter=  -27.1650925      -0.2716509D+02
        ki=      9.9677463 ha=     38.2443793 xc=     -7.4191612
        lo=    -83.9527568 nl=      0.7582203 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0005477
ETOT:   5    -27.16454487  0.3310E+00  0.1657E-02
FTOT:   5    -27.16509252  0.3311E+00  0.1657E-02
     5    4      -27.16454487   0.33101E+00   0.16575E-02    0      3.41
CPU:        908.4512
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-02    2 0.34D-02    3 0.40D-02    4 0.75D-02    5 0.10D-01
                      Fermi level =  2.676979382816877E-003
              ........     Total Charge Density =   25.0000000000061     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.3821101      -0.2738211D+02
       FREE ENERGY for   6-th iter=  -27.3823121      -0.2738231D+02
        ki=     10.0750871 ha=     40.2308005 xc=     -7.4958654
        lo=    -86.1885585 nl=      0.7593989 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002020
ETOT:   6    -27.38211008  0.2176E+00  0.1074E-02
FTOT:   6    -27.38231211  0.2172E+00  0.1074E-02
     6    5      -27.38211008   0.21757E+00   0.10742E-02    0      3.45
CPU:        911.9114
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-02    2 0.36D-02    3 0.47D-02    4 0.41D-02    5 0.18D-01
                      Fermi level = -1.217512268539406E-002
              ........     Total Charge Density =   25.0000000000005     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.3948079      -0.2739481D+02
       FREE ENERGY for   7-th iter=  -27.3949738      -0.2739497D+02
        ki=     10.0726300 ha=     40.5399326 xc=     -7.4949632
        lo=    -86.5132552 nl=      0.7638206 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001659
ETOT:   7    -27.39480790  0.1270E-01  0.6677E-03
FTOT:   7    -27.39497379  0.1266E-01  0.6677E-03
     7    6      -27.39480790   0.12698E-01   0.66766E-03    2      3.39
CPU:        915.3139
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-02    2 0.24D-02    3 0.31D-02    4 0.31D-02    5 0.16D-01
                      Fermi level = -2.750859451329667E-002
              ........     Total Charge Density =   24.9999999999890     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4050238      -0.2740502D+02
       FREE ENERGY for   8-th iter=  -27.4052150      -0.2740521D+02
        ki=     10.0866930 ha=     40.6401126 xc=     -7.5004194
        lo=    -86.6347824 nl=      0.7663451 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001912
ETOT:   8    -27.40502380  0.1022E-01  0.5036E-03
FTOT:   8    -27.40521497  0.1024E-01  0.5036E-03
     8    7      -27.40502380   0.10216E-01   0.50361E-03    2      3.55
CPU:        918.8694
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-02    2 0.18D-02    3 0.24D-02    4 0.26D-02    5 0.95D-02
                      Fermi level = -4.085008318688824E-002
              ........     Total Charge Density =   24.9999999999684     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4079455      -0.2740795D+02
       FREE ENERGY for   9-th iter=  -27.4081987      -0.2740820D+02
        ki=     10.0858708 ha=     40.8068047 xc=     -7.5015942
        lo=    -86.8039328 nl=      0.7678786 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002532
ETOT:   9    -27.40794555  0.2922E-02  0.4250E-03
FTOT:   9    -27.40819871  0.2984E-02  0.4250E-03
     9    8      -27.40794555   0.29217E-02   0.42503E-03    2      3.50
CPU:        922.3809
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.60D-03    2 0.95D-03    3 0.13D-02    4 0.14D-02    5 0.65D-02
                      Fermi level = -4.625123176821384E-002
              ........     Total Charge Density =   25.0000000000824     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4086037      -0.2740860D+02
       FREE ENERGY for  10-th iter=  -27.4088727      -0.2740887D+02
        ki=     10.1116469 ha=     40.9037525 xc=     -7.5104779
        lo=    -86.9189911 nl=      0.7684387 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002691
ETOT:  10    -27.40860368  0.6581E-03  0.3078E-03
FTOT:  10    -27.40887275  0.6740E-03  0.3078E-03
    10    9      -27.40860368   0.65813E-03   0.30784E-03    2      3.44
CPU:        925.8296
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.87D-03    2 0.11D-02    3 0.16D-02    4 0.17D-02    5 0.13D-01
                      Fermi level = -5.713172932772115E-002
              ........     Total Charge Density =   24.9999999999972     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4089991      -0.2740900D+02
       FREE ENERGY for  11-th iter=  -27.4092657      -0.2740927D+02
        ki=     10.1050194 ha=     40.9911297 xc=     -7.5101321
        lo=    -86.9998395 nl=      0.7677961 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002666
ETOT:  11    -27.40899909  0.3954E-03  0.1601E-03
FTOT:  11    -27.40926570  0.3930E-03  0.1601E-03
    11   10      -27.40899909   0.39542E-03   0.16010E-03    2      3.42
CPU:        929.2605
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.43D-03    2 0.57D-03    3 0.78D-03    4 0.99D-03    5 0.75D-02
                      Fermi level = -6.021175661274998E-002
              ........     Total Charge Density =   25.0000000000804     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4092827      -0.2740928D+02
       FREE ENERGY for  12-th iter=  -27.4095393      -0.2740954D+02
        ki=     10.1239696 ha=     41.0122949 xc=     -7.5161744
        lo=    -87.0349383 nl=      0.7685382 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002566
ETOT:  12    -27.40928274  0.2837E-03  0.9082E-04
FTOT:  12    -27.40953933  0.2736E-03  0.9082E-04
    12   11      -27.40928274   0.28365E-03   0.90823E-04    3      3.48
CPU:        932.7465
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.25D-03    2 0.26D-03    3 0.40D-03    4 0.44D-03    5 0.97D-02
                      Fermi level = -6.222131625224913E-002
              ........     Total Charge Density =   25.0000000000619     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4093383      -0.2740934D+02
       FREE ENERGY for  13-th iter=  -27.4095924      -0.2740959D+02
        ki=     10.1217196 ha=     41.0251353 xc=     -7.5158154
        lo=    -87.0457663 nl=      0.7683613 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002541
ETOT:  13    -27.40933826  0.5552E-04  0.7056E-04
FTOT:  13    -27.40959239  0.5306E-04  0.7056E-04
    13   12      -27.40933826   0.55517E-04   0.70558E-04    3      3.42
CPU:        936.1743
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-03    2 0.24D-03    3 0.32D-03    4 0.45D-03    5 0.20D-01
                      Fermi level = -6.394225695377106E-002
              ........     Total Charge Density =   25.0000000000806     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4095310      -0.2740953D+02
       FREE ENERGY for  14-th iter=  -27.4097861      -0.2740979D+02
        ki=     10.1267299 ha=     41.0727952 xc=     -7.5176509
        lo=    -87.0970316 nl=      0.7685992 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002551
ETOT:  14    -27.40953103  0.1928E-03  0.5236E-04
FTOT:  14    -27.40978613  0.1937E-03  0.5236E-04
    14   13      -27.40953103   0.19277E-03   0.52360E-04    3      3.42
CPU:        939.6078
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-03    2 0.27D-03    3 0.35D-03    4 0.52D-03    5 0.20D-01
                      Fermi level = -6.524913658381651E-002
              ........     Total Charge Density =   25.0000000000470     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4096376      -0.2740964D+02
       FREE ENERGY for  15-th iter=  -27.4098960      -0.2740990D+02
        ki=     10.1286368 ha=     41.1268982 xc=     -7.5186239
        lo=    -87.1521216 nl=      0.7685456 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002584
ETOT:  15    -27.40963761  0.1066E-03  0.2265E-04
FTOT:  15    -27.40989600  0.1099E-03  0.2265E-04
    15   14      -27.40963761   0.10658E-03   0.22649E-04    3      3.46
CPU:        943.0831
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.76D-04    2 0.15D-03    3 0.20D-03    4 0.37D-03    5 0.12D-01
                      Fermi level = -6.558691204530201E-002
              ........     Total Charge Density =   24.9999999999538     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4096529      -0.2740965D+02
       FREE ENERGY for  16-th iter=  -27.4099118      -0.2740991D+02
        ki=     10.1301150 ha=     41.1368281 xc=     -7.5191112
        lo=    -87.1630368 nl=      0.7685248 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002590
ETOT:  16    -27.40965285  0.1524E-04  0.1112E-04
FTOT:  16    -27.40991183  0.1582E-04  0.1112E-04
    16   15      -27.40965285   0.15245E-04   0.11119E-04    3      3.43
CPU:        946.5227
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.50D-04    2 0.11D-03    3 0.17D-03    4 0.24D-03    5 0.53D-02
                      Fermi level = -6.588189769421846E-002
              ........     Total Charge Density =   25.0000000000935     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4096554      -0.2740966D+02
       FREE ENERGY for  17-th iter=  -27.4099146      -0.2740991D+02
        ki=     10.1300729 ha=     41.1398570 xc=     -7.5190984
        lo=    -87.1660501 nl=      0.7685359 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002591
ETOT:  17    -27.40965542  0.2566E-05  0.4734E-05
FTOT:  17    -27.40991456  0.2730E-05  0.4734E-05
    17   16      -27.40965542   0.25656E-05   0.47340E-05    3      3.40
CPU:        949.9351
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.27D-04    2 0.47D-04    3 0.65D-04    4 0.79D-04    5 0.28D-02
                      Fermi level = -6.599075166976147E-002
              ........     Total Charge Density =   24.9999999999147     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4096559      -0.2740966D+02
       FREE ENERGY for  18-th iter=  -27.4099151      -0.2740992D+02
        ki=     10.1303097 ha=     41.1448681 xc=     -7.5191954
        lo=    -87.1712172 nl=      0.7685517 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002592
ETOT:  18    -27.40965590  0.4801E-06  0.2209E-05
FTOT:  18    -27.40991511  0.5530E-06  0.2209E-05
    18   17      -27.40965590   0.48006E-06   0.22089E-05    3      3.39
CPU:        953.3439
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.95D-05    2 0.18D-04    3 0.23D-04    4 0.31D-04    5 0.17D-02
                      Fermi level = -6.597132541130483E-002
              ........     Total Charge Density =   24.9999999999655     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4096560      -0.2740966D+02
       FREE ENERGY for  19-th iter=  -27.4099152      -0.2740992D+02
        ki=     10.1302672 ha=     41.1451092 xc=     -7.5191827
        lo=    -87.1714267 nl=      0.7685497 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002592
ETOT:  19    -27.40965601  0.1149E-06  0.1250E-05
FTOT:  19    -27.40991520  0.8806E-07  0.1250E-05
    19   18      -27.40965601   0.11487E-06   0.12496E-05    3      3.41
CPU:        956.7731
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.91D-05    2 0.17D-04    3 0.24D-04    4 0.26D-04    5 0.86D-03
                      Fermi level = -6.596499354683871E-002
              ........     Total Charge Density =   24.9999999999812     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4096561      -0.2740966D+02
       FREE ENERGY for  20-th iter=  -27.4099152      -0.2740992D+02
        ki=     10.1302664 ha=     41.1445838 xc=     -7.5191783
        lo=    -87.1709076 nl=      0.7685523 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002591
ETOT:  20    -27.40965612  0.1006E-06  0.6734E-06
FTOT:  20    -27.40991525  0.4834E-07  0.6734E-06
    20   19      -27.40965612   0.10062E-06   0.67343E-06    3      3.42
CPU:        960.2127
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-05    2 0.50D-05    3 0.72D-05    4 0.99D-05    5 0.36D-03
                      Fermi level = -6.597186978498734E-002
              ........     Total Charge Density =   24.9999999999955     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4096561      -0.2740966D+02
       FREE ENERGY for  21-th iter=  -27.4099153      -0.2740992D+02
        ki=     10.1302818 ha=     41.1447845 xc=     -7.5191839
        lo=    -87.1711192 nl=      0.7685535 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002591
ETOT:  21    -27.40965612  0.7158E-08  0.2827E-06
FTOT:  21    -27.40991526  0.9459E-08  0.2827E-06
    21   20      -27.40965612   0.71580E-08   0.28268E-06    3      3.45
CPU:        963.6638
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-05    2 0.15D-05    3 0.19D-05    4 0.29D-05    5 0.12D-03
                      Fermi level = -6.597201479849554E-002
              ........     Total Charge Density =   24.9999999999411     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4096561      -0.2740966D+02
       FREE ENERGY for  22-th iter=  -27.4099153      -0.2740992D+02
        ki=     10.1302815 ha=     41.1449787 xc=     -7.5191849
        lo=    -87.1713118 nl=      0.7685530 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002592
ETOT:  22    -27.40965611  0.1664E-07  0.1839E-06
FTOT:  22    -27.40991526  0.1839E-08  0.1839E-06
    22    1      -27.40965611   0.16643E-07   0.18392E-06    3      3.39
CPU:        967.0626
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-05    2 0.96D-06    3 0.12D-05    4 0.21D-05    5 0.77D-04
                      Fermi level = -6.597208637401755E-002
              ........     Total Charge Density =   25.0000000000636     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  23-th iter=  -27.4096561      -0.2740966D+02
       FREE ENERGY for  23-th iter=  -27.4099153      -0.2740992D+02
        ki=     10.1302866 ha=     41.1449865 xc=     -7.5191866
        lo=    -87.1713229 nl=      0.7685530 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002592
ETOT:  23    -27.40965611  0.1158E-08  0.1009E-06
FTOT:  23    -27.40991526  0.7155E-09  0.1009E-06
    23    2      -27.40965611   0.11575E-08   0.10091E-06    4      3.41
CPU:        970.4777
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.99D-06    2 0.97D-06    3 0.13D-05    4 0.23D-05    5 0.35D-04
                      Fermi level = -6.597208929526413E-002
              ........     Total Charge Density =   25.0000000000752     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  24-th iter=  -27.4096561      -0.2740966D+02
       FREE ENERGY for  24-th iter=  -27.4099153      -0.2740992D+02
        ki=     10.1302875 ha=     41.1450252 xc=     -7.5191872
        lo=    -87.1713617 nl=      0.7685529 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002592
ETOT:  24    -27.40965611  0.8777E-09  0.3519E-07
FTOT:  24    -27.40991526  0.3514E-09  0.3519E-07
    24    3      -27.40965611   0.87766E-09   0.35194E-07    5      3.39
CPU:        973.8748
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-06    2 0.43D-06    3 0.44D-06    4 0.56D-06    5 0.22D-04
                      Fermi level = -6.597200172417736E-002
              ........     Total Charge Density =   25.0000000000572     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  25-th iter=  -27.4096561      -0.2740966D+02
       FREE ENERGY for  25-th iter=  -27.4099153      -0.2740992D+02
        ki=     10.1302875 ha=     41.1450328 xc=     -7.5191872
        lo=    -87.1713694 nl=      0.7685529 ew=     15.2370273
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002591
ETOT:  25    -27.40965611  0.4889E-09  0.2557E-07
FTOT:  25    -27.40991526  0.9639E-11  0.2557E-07
    25    4      -27.40965611   0.48885E-09   0.25574E-07    6      3.70
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.40965611 A.U.
                   FREE ENERGY     =         -27.40991526 A.U.
                KINETIC ENERGY     =          10.13028753 A.U.
                HARTREE ENERGY     =          41.14503280 A.U.
                     XC ENERGY     =          -7.51918718 A.U.
                  LOCAL ENERGY     =         -87.17136945 A.U.
               NONLOCAL ENERGY     =           0.76855293 A.U.
                  EWALD ENERGY     =          15.23702725 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00025915 A.U.

                                         FERMI ENERGY =      -0.06597200
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59867 -0.42733 -0.34429 -0.23821 -0.19564 -0.18754 -0.17292 -0.15223
 -0.15214 -0.10114 -0.10105 -0.07076 -0.02568 -0.01607  0.01493  0.03990
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00182  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59674 -0.38678 -0.30729 -0.30482 -0.23443 -0.21155 -0.17592 -0.15844
 -0.14147 -0.14038 -0.08251 -0.07039 -0.06596 -0.03387  0.01027  0.01665
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00382  0.49527  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59674 -0.38678 -0.30729 -0.30482 -0.23443 -0.21155 -0.17592 -0.15844
 -0.14147 -0.14038 -0.08251 -0.07039 -0.06596 -0.03387  0.01027  0.01665
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00382  0.49527  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59867 -0.42733 -0.34429 -0.23821 -0.19564 -0.18754 -0.17292 -0.15223
 -0.15214 -0.10114 -0.10105 -0.07076 -0.02568 -0.01607  0.01493  0.04017
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00182  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59674 -0.38678 -0.30729 -0.30482 -0.23443 -0.21155 -0.17592 -0.15844
 -0.14147 -0.14038 -0.08251 -0.07039 -0.06596 -0.03387  0.01027  0.01665
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00382  0.49527  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59456 -0.34647 -0.27196 -0.26586 -0.26362 -0.21602 -0.19284 -0.18773
 -0.17985 -0.16399 -0.15560 -0.11489 -0.10195 -0.05599 -0.03281 -0.00385
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59456 -0.34647 -0.27196 -0.26586 -0.26362 -0.21602 -0.19284 -0.18773
 -0.17985 -0.16399 -0.15560 -0.11489 -0.10195 -0.05599 -0.03281 -0.00385
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59674 -0.38678 -0.30729 -0.30482 -0.23443 -0.21155 -0.17592 -0.15844
 -0.14147 -0.14038 -0.08251 -0.07039 -0.06596 -0.03387  0.01027  0.01665
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00382  0.49527  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4096561085294        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4099152581932        25.0000000000000     
 Force on atoms:          25 -TH iterations
     ia=    1   0.0000000635   0.0000000034  -0.0232622109
     ia=    2   0.0000000477  -0.0000001260   0.0237645296
     ia=    3  -0.0000000840   0.0000001716  -0.0027412147
     ia=    4   0.0000000329   0.0000000808   0.0011318608
     ia=    5  -0.0000000310  -0.0000001111   0.0011318651
     ia=    6   0.0000000380  -0.0000001290  -0.0016944013
     ia=    7  -0.0000000382   0.0000001224   0.0016547267
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      7:25           TOTAL CPU TIME =    977.58 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     7    -27.40965611  0.023765  0.019265

    ATOM              COORDINATES                        FORCES
MD:   7
MD:     1 Cl   -0.000007    3.826701    4.206503   0.00000  0.00000 -0.02326
MD:     2 Al   -0.000001    3.826703   -0.189033   0.00000 -0.00000  0.02376
MD:     3 Al    3.826702   -0.000005   -0.026077  -0.00000  0.00000 -0.00274
MD:     4 Al    0.000000    0.000000   -3.826700   0.00000  0.00000  0.00113
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00000 -0.00000  0.00113
MD:     6 Al    0.000000    3.826700   -7.653400   0.00000 -0.00000 -0.00169
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00000  0.00000  0.00165
GDIIS:F.D.C=    0.000000 ABSF.=    0.033368
GDIIS:   7
GDIIS:   1   -0.000013    3.826702    4.211816   -0.000000  0.000000  0.000000
GDIIS:   2   -0.000000    3.826702   -0.171537    0.000000 -0.000000  0.000000
GDIIS:   3    3.826702   -0.000004   -0.047733   -0.000000 -0.000000 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.028343

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     15.216277096971897009

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        978.4792
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-02    2 0.31D-02    3 0.24D-02    4 0.25D-02    5 0.29D-02
Residual:    1 0.15D-03    2 0.20D-03    3 0.20D-03    4 0.24D-03    5 0.34D-03
                      Fermi level = -6.591964981897352E-002
              ........     Total Charge Density =   25.0000000000814     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4099885      -0.2740999D+02
       FREE ENERGY for   1-th iter=  -27.4102539      -0.2741025D+02
        ki=     10.1332780 ha=     41.1225905 xc=     -7.5202984
        lo=    -87.1299235 nl=      0.7680878 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002654
ETOT:   1    -27.40998849  0.3324E-03  0.9778E-04
FTOT:   1    -27.41025392  0.3387E-03  0.9778E-04

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    4      -27.40998849   0.33238E-03   0.97783E-04    3      6.24
CPU:        984.7241
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-03    2 0.62D-03    3 0.80D-03    4 0.74D-03    5 0.88D-03
                      Fermi level = -6.476956084391322E-002
              ........     Total Charge Density =   24.9999999999170     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.4094727      -0.2740947D+02
       FREE ENERGY for   2-th iter=  -27.4097396      -0.2740974D+02
        ki=     10.1353683 ha=     41.0038432 xc=     -7.5207386
        lo=    -87.0118335 nl=      0.7676107 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002669
ETOT:   2    -27.40947268  0.5158E-03  0.1149E-03
FTOT:   2    -27.40973957  0.5144E-03  0.1149E-03
     2    1      -27.40947268   0.51581E-03   0.11487E-03    2      3.43
CPU:        988.1569
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-04    2 0.18D-03    3 0.28D-03    4 0.27D-03    5 0.36D-03
                      Fermi level = -6.476806435902319E-002
              ........     Total Charge Density =   24.9999999999351     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.4094536      -0.2740945D+02
       FREE ENERGY for   3-th iter=  -27.4097205      -0.2740972D+02
        ki=     10.1355547 ha=     41.0022364 xc=     -7.5207780
        lo=    -87.0103838 nl=      0.7676401 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002669
ETOT:   3    -27.40945362  0.1906E-04  0.1184E-03
FTOT:   3    -27.40972051  0.1906E-04  0.1184E-03
     3    2      -27.40945362   0.19060E-04   0.11835E-03    2      3.45
CPU:        991.6097
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.22D-03    3 0.20D-03    4 0.18D-03    5 0.22D-03
                      Fermi level = -6.491910648976940E-002
              ........     Total Charge Density =   25.0000000000848     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4096386      -0.2740964D+02
       FREE ENERGY for   4-th iter=  -27.4099023      -0.2740990D+02
        ki=     10.1331119 ha=     41.0164324 xc=     -7.5200434
        lo=    -87.0231801 nl=      0.7677636 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002637
ETOT:   4    -27.40963863  0.1850E-03  0.1381E-03
FTOT:   4    -27.40990233  0.1818E-03  0.1381E-03
     4    3      -27.40963863   0.18502E-03   0.13810E-03    2      3.45
CPU:        995.0634
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-03    2 0.23D-03    3 0.25D-03    4 0.24D-03    5 0.31D-03
                      Fermi level = -6.511330809148974E-002
              ........     Total Charge Density =   24.9999999999455     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4098501      -0.2740985D+02
       FREE ENERGY for   5-th iter=  -27.4101123      -0.2741011D+02
        ki=     10.1326062 ha=     41.0520276 xc=     -7.5199299
        lo=    -87.0587988 nl=      0.7679677 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002622
ETOT:   5    -27.40985009  0.2115E-03  0.1449E-03
FTOT:   5    -27.41011225  0.2099E-03  0.1449E-03
     5    4      -27.40985009   0.21146E-03   0.14488E-03    2      3.39
CPU:        998.4578
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-03    2 0.18D-03    3 0.23D-03    4 0.19D-03    5 0.20D-03
                      Fermi level = -6.520489496999854E-002
              ........     Total Charge Density =   25.0000000000452     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4099222      -0.2740992D+02
       FREE ENERGY for   6-th iter=  -27.4101856      -0.2741019D+02
        ki=     10.1314130 ha=     41.0708869 xc=     -7.5196573
        lo=    -87.0767361 nl=      0.7678942 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002634
ETOT:   6    -27.40992222  0.7213E-04  0.9795E-04
FTOT:   6    -27.41018560  0.7335E-04  0.9795E-04
     6    5      -27.40992222   0.72127E-04   0.97952E-04    3      3.93
CPU:       1002.3919
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-03    2 0.23D-03    3 0.31D-03    4 0.28D-03    5 0.33D-03
                      Fermi level = -6.542910451295281E-002
              ........     Total Charge Density =   25.0000000000273     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4099880      -0.2740999D+02
       FREE ENERGY for   7-th iter=  -27.4102536      -0.2741025D+02
        ki=     10.1338843 ha=     41.1143242 xc=     -7.5204458
        lo=    -87.1220520 nl=      0.7680242 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002656
ETOT:   7    -27.40998795  0.6574E-04  0.1842E-04
FTOT:   7    -27.41025359  0.6799E-04  0.1842E-04
     7    6      -27.40998795   0.65737E-04   0.18418E-04    3      3.62
CPU:       1006.0251
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.97D-04    2 0.11D-03    3 0.15D-03    4 0.13D-03    5 0.14D-03
                      Fermi level = -6.551088140096757E-002
              ........     Total Charge Density =   24.9999999999991     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4099909      -0.2740999D+02
       FREE ENERGY for   8-th iter=  -27.4102564      -0.2741026D+02
        ki=     10.1311132 ha=     41.1179460 xc=     -7.5196800
        lo=    -87.1235547 nl=      0.7679075 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:   8    -27.40999091  0.2954E-05  0.8252E-05
FTOT:   8    -27.41025642  0.2833E-05  0.8252E-05
     8    7      -27.40999091   0.29539E-05   0.82522E-05    3      3.52
CPU:       1009.5563
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-04    2 0.35D-04    3 0.52D-04    4 0.42D-04    5 0.47D-04
                      Fermi level = -6.552595488039553E-002
              ........     Total Charge Density =   25.0000000000099     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4099909      -0.2740999D+02
       FREE ENERGY for   9-th iter=  -27.4102564      -0.2741026D+02
        ki=     10.1322840 ha=     41.1175775 xc=     -7.5200055
        lo=    -87.1240783 nl=      0.7679544 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:   9    -27.40999090  0.1127E-07  0.4067E-05
FTOT:   9    -27.41025643  0.9206E-08  0.4067E-05
     9    8      -27.40999090   0.11269E-07   0.40669E-05    3      3.56
CPU:       1013.1229
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.13D-04    3 0.15D-04    4 0.15D-04    5 0.23D-04
                      Fermi level = -6.555661045145839E-002
              ........     Total Charge Density =   25.0000000000467     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4099910      -0.2740999D+02
       FREE ENERGY for  10-th iter=  -27.4102565      -0.2741026D+02
        ki=     10.1322388 ha=     41.1171682 xc=     -7.5199916
        lo=    -87.1236398 nl=      0.7679564 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  10    -27.40999097  0.7777E-07  0.3244E-05
FTOT:  10    -27.41025649  0.6164E-07  0.3244E-05
    10    9      -27.40999097   0.77767E-07   0.32440E-05    3      3.46
CPU:       1016.5995
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.24D-04    3 0.32D-04    4 0.34D-04    5 0.37D-04
                      Fermi level = -6.566231374591457E-002
              ........     Total Charge Density =   24.9999999999954     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4099913      -0.2740999D+02
       FREE ENERGY for  11-th iter=  -27.4102568      -0.2741026D+02
        ki=     10.1323536 ha=     41.1179027 xc=     -7.5200293
        lo=    -87.1244665 nl=      0.7679712 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  11    -27.40999128  0.3017E-06  0.2568E-05
FTOT:  11    -27.41025679  0.2955E-06  0.2568E-05
    11   10      -27.40999128   0.30171E-06   0.25683E-05    3      3.44
CPU:       1020.0486
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-04    2 0.40D-04    3 0.52D-04    4 0.55D-04    5 0.57D-04
                      Fermi level = -6.587412946668772E-002
              ........     Total Charge Density =   24.9999999999553     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4099917      -0.2740999D+02
       FREE ENERGY for  12-th iter=  -27.4102572      -0.2741026D+02
        ki=     10.1323548 ha=     41.1204146 xc=     -7.5200421
        lo=    -87.1269867 nl=      0.7679905 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  12    -27.40999173  0.4516E-06  0.1587E-05
FTOT:  12    -27.41025724  0.4508E-06  0.1587E-05
    12   11      -27.40999173   0.45156E-06   0.15866E-05    3      3.39
CPU:       1023.4546
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.77D-05    2 0.10D-04    3 0.15D-04    4 0.19D-04    5 0.24D-04
                      Fermi level = -6.592447690835712E-002
              ........     Total Charge Density =   25.0000000000144     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4099918      -0.2740999D+02
       FREE ENERGY for  13-th iter=  -27.4102573      -0.2741026D+02
        ki=     10.1323487 ha=     41.1210726 xc=     -7.5200442
        lo=    -87.1276382 nl=      0.7679921 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  13    -27.40999179  0.6538E-07  0.7802E-06
FTOT:  13    -27.41025729  0.5355E-07  0.7802E-06
    13   12      -27.40999179   0.65381E-07   0.78024E-06    3      3.38
CPU:       1026.8497
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.48D-05    2 0.48D-05    3 0.76D-05    4 0.12D-04    5 0.18D-04
                      Fermi level = -6.593590025351079E-002
              ........     Total Charge Density =   25.0000000000727     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4099918      -0.2740999D+02
       FREE ENERGY for  14-th iter=  -27.4102573      -0.2741026D+02
        ki=     10.1323768 ha=     41.1212538 xc=     -7.5200525
        lo=    -87.1278423 nl=      0.7679953 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  14    -27.40999183  0.4056E-07  0.4724E-06
FTOT:  14    -27.41025732  0.2055E-07  0.4724E-06
    14   13      -27.40999183   0.40562E-07   0.47235E-06    3      3.42
CPU:       1030.2861
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.49D-05    2 0.40D-05    3 0.76D-05    4 0.12D-04    5 0.20D-04
                      Fermi level = -6.594963724779143E-002
              ........     Total Charge Density =   25.0000000000854     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4099918      -0.2740999D+02
       FREE ENERGY for  15-th iter=  -27.4102573      -0.2741026D+02
        ki=     10.1323866 ha=     41.1215176 xc=     -7.5200561
        lo=    -87.1281136 nl=      0.7679966 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  15    -27.40999185  0.1579E-07  0.3766E-06
FTOT:  15    -27.41025733  0.1486E-07  0.3766E-06
    15   14      -27.40999185   0.15795E-07   0.37656E-06    3      3.41
CPU:       1033.7130
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-05    2 0.14D-05    3 0.22D-05    4 0.36D-05    5 0.69D-05
                      Fermi level = -6.595728471063535E-002
              ........     Total Charge Density =   25.0000000000778     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4099918      -0.2740999D+02
       FREE ENERGY for  16-th iter=  -27.4102573      -0.2741026D+02
        ki=     10.1323829 ha=     41.1216918 xc=     -7.5200562
        lo=    -87.1282837 nl=      0.7679963 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  16    -27.40999185  0.2149E-08  0.2130E-06
FTOT:  16    -27.41025733  0.2656E-08  0.2130E-06
    16   15      -27.40999185   0.21494E-08   0.21301E-06    4      3.43
CPU:       1037.1538
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.90D-06    2 0.13D-05    3 0.16D-05    4 0.23D-05    5 0.50D-05
                      Fermi level = -6.595780162198178E-002
              ........     Total Charge Density =   24.9999999999944     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4099919      -0.2740999D+02
       FREE ENERGY for  17-th iter=  -27.4102573      -0.2741026D+02
        ki=     10.1323914 ha=     41.1217237 xc=     -7.5200591
        lo=    -87.1283208 nl=      0.7679960 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  17    -27.40999185  0.3809E-08  0.1383E-06
FTOT:  17    -27.41025733  0.1783E-08  0.1383E-06
    17   16      -27.40999185   0.38090E-08   0.13835E-06    5      3.44
CPU:       1040.6038
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-05    2 0.14D-05    3 0.19D-05    4 0.29D-05    5 0.50D-05
                      Fermi level = -6.595933183990640E-002
              ........     Total Charge Density =   25.0000000000687     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4099919      -0.2740999D+02
       FREE ENERGY for  18-th iter=  -27.4102573      -0.2741026D+02
        ki=     10.1324021 ha=     41.1218360 xc=     -7.5200631
        lo=    -87.1284394 nl=      0.7679955 ew=     15.2162771
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002655
ETOT:  18    -27.40999186  0.4448E-08  0.9604E-07
FTOT:  18    -27.41025734  0.1531E-08  0.9604E-07
    18   17      -27.40999186   0.44485E-08   0.96037E-07    6      3.71
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.40999186 A.U.
                   FREE ENERGY     =         -27.41025734 A.U.
                KINETIC ENERGY     =          10.13240210 A.U.
                HARTREE ENERGY     =          41.12183600 A.U.
                     XC ENERGY     =          -7.52006314 A.U.
                  LOCAL ENERGY     =         -87.12843944 A.U.
               NONLOCAL ENERGY     =           0.76799553 A.U.
                  EWALD ENERGY     =          15.21627710 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00026548 A.U.

                                         FERMI ENERGY =      -0.06595933
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59886 -0.42748 -0.34437 -0.23843 -0.19566 -0.18766 -0.17325 -0.15226
 -0.15216 -0.10127 -0.10107 -0.07078 -0.02596 -0.01621  0.01506  0.03262
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00170  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59695 -0.38693 -0.30737 -0.30496 -0.23460 -0.21163 -0.17601 -0.15844
 -0.14166 -0.14055 -0.08256 -0.07060 -0.06595 -0.03391  0.01025  0.01650
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00249  0.49666  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59695 -0.38693 -0.30737 -0.30496 -0.23460 -0.21163 -0.17601 -0.15844
 -0.14166 -0.14055 -0.08256 -0.07060 -0.06595 -0.03391  0.01025  0.01650
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00249  0.49666  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59886 -0.42748 -0.34437 -0.23843 -0.19566 -0.18766 -0.17325 -0.15226
 -0.15216 -0.10127 -0.10107 -0.07078 -0.02596 -0.01621  0.01506  0.03267
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00170  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59695 -0.38693 -0.30737 -0.30496 -0.23460 -0.21163 -0.17601 -0.15844
 -0.14166 -0.14055 -0.08256 -0.07060 -0.06595 -0.03391  0.01025  0.01650
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00249  0.49666  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59477 -0.34660 -0.27205 -0.26601 -0.26376 -0.21632 -0.19283 -0.18787
 -0.17981 -0.16407 -0.15569 -0.11508 -0.10190 -0.05611 -0.03287 -0.00385
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59477 -0.34660 -0.27205 -0.26601 -0.26376 -0.21632 -0.19283 -0.18787
 -0.17981 -0.16407 -0.15569 -0.11508 -0.10190 -0.05611 -0.03287 -0.00385
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.59695 -0.38693 -0.30737 -0.30496 -0.23460 -0.21163 -0.17601 -0.15844
 -0.14166 -0.14055 -0.08256 -0.07060 -0.06595 -0.03391  0.01025  0.01650
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00249  0.49666  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4099918560471        25.0000000000001     
   FTOT(Q) + SM_energy =  -27.4102573360980        25.0000000000001     
 Force on atoms:          18 -TH iterations
     ia=    1   0.0000000347   0.0000000193  -0.0229073694
     ia=    2   0.0000000323  -0.0000000843   0.0231092606
     ia=    3  -0.0000000871   0.0000001489  -0.0023061354
     ia=    4   0.0000000081   0.0000000502   0.0011012408
     ia=    5  -0.0000000075  -0.0000000892   0.0011012262
     ia=    6   0.0000000123  -0.0000000976  -0.0016434121
     ia=    7  -0.0000000049   0.0000000928   0.0014997647
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      8:18           TOTAL CPU TIME =   1044.31 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     8    -27.40999186  0.023109  0.018834

    ATOM              COORDINATES                        FORCES
MD:   8
MD:     1 Cl   -0.000013    3.826702    4.211816   0.00000  0.00000 -0.02291
MD:     2 Al   -0.000000    3.826702   -0.171537   0.00000 -0.00000  0.02311
MD:     3 Al    3.826702   -0.000004   -0.047733  -0.00000  0.00000 -0.00231
MD:     4 Al    0.000000    0.000000   -3.826700   0.00000  0.00000  0.00110
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00000 -0.00000  0.00110
MD:     6 Al    0.000000    3.826700   -7.653400   0.00000 -0.00000 -0.00164
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00000  0.00000  0.00150
GDIIS:F.D.C=    0.000000 ABSF.=    0.032621
GDIIS:   8
GDIIS:   1   -0.000011    3.826702    4.080634    0.000000 -0.000000  0.000000
GDIIS:   2    0.000000    3.826699   -0.051990    0.000000  0.000000  0.000000
GDIIS:   3    3.826700    0.000000   -0.208810   -0.000000 -0.000000 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.239679

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.186001291882874398

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:       1045.2242
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.47D-01    2 0.51D-01    3 0.44D-01    4 0.37D-01    5 0.30D-01
Residual:    1 0.36D-02    2 0.67D-02    3 0.72D-02    4 0.46D-02    5 0.36D-02
                      Fermi level = -6.496633529955348E-002
              ........     Total Charge Density =   24.9999999999937     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4128789      -0.2741288D+02
       FREE ENERGY for   1-th iter=  -27.4131597      -0.2741316D+02
        ki=     10.1698839 ha=     42.0880738 xc=     -7.5371211
        lo=    -89.0797641 nl=      0.7600474 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002808
ETOT:   1    -27.41287892  0.2887E-02  0.2437E-02
FTOT:   1    -27.41315968  0.2902E-02  0.2437E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   17      -27.41287892   0.28871E-02   0.24369E-02    1      5.90
CPU:       1051.1245
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.57D-02    2 0.14D-01    3 0.21D-01    4 0.20D-01    5 0.17D-01
                      Fermi level = -0.105777986661714     
              ........     Total Charge Density =   25.0000000000384     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.2166706      -0.2721667D+02
       FREE ENERGY for   2-th iter=  -27.2169626      -0.2721696D+02
        ki=     10.1383640 ha=     45.1132130 xc=     -7.5393725
        lo=    -91.8810108 nl=      0.7661345 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002921
ETOT:   2    -27.21667058  0.1962E+00  0.2796E-02
FTOT:   2    -27.21696264  0.1962E+00  0.2796E-02
     2    1      -27.21667058   0.19621E+00   0.27956E-02    0      3.46
CPU:       1054.5875
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-02    2 0.51D-02    3 0.91D-02    4 0.93D-02    5 0.92D-02
                      Fermi level = -0.107007514028107     
              ........     Total Charge Density =   24.9999999999900     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.1509474      -0.2715095D+02
       FREE ENERGY for   3-th iter=  -27.1512533      -0.2715125D+02
        ki=     10.0876812 ha=     45.5064055 xc=     -7.5259756
        lo=    -92.1653918 nl=      0.7603319 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0003059
ETOT:   3    -27.15094741  0.6572E-01  0.3393E-02
FTOT:   3    -27.15125332  0.6571E-01  0.3393E-02
     3    2      -27.15094741   0.65723E-01   0.33926E-02    1      3.58
CPU:       1058.1746
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-02    2 0.10D-01    3 0.13D-01    4 0.12D-01    5 0.10D-01
                      Fermi level = -9.586553675578952E-002
              ........     Total Charge Density =   25.0000000000116     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3538380      -0.2735384D+02
       FREE ENERGY for   4-th iter=  -27.3541634      -0.2735416D+02
        ki=     10.0569550 ha=     43.3262115 xc=     -7.5093466
        lo=    -90.1684149 nl=      0.7547557 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0003254
ETOT:   4    -27.35383797  0.2029E+00  0.1876E-02
FTOT:   4    -27.35416337  0.2029E+00  0.1876E-02
     4    3      -27.35383797   0.20289E+00   0.18759E-02    0      3.51
CPU:       1061.6954
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.52D-02    2 0.11D-01    3 0.13D-01    4 0.10D-01    5 0.85D-02
                      Fermi level = -8.646901741126301E-002
              ........     Total Charge Density =   24.9999999999287     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4108002      -0.2741080D+02
       FREE ENERGY for   5-th iter=  -27.4110210      -0.2741102D+02
        ki=     10.2367003 ha=     42.2800624 xc=     -7.5570648
        lo=    -89.3192139 nl=      0.7627145 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002209
ETOT:   5    -27.41080018  0.5696E-01  0.5341E-03
FTOT:   5    -27.41102104  0.5686E-01  0.5341E-03
     5    4      -27.41080018   0.56962E-01   0.53406E-03    2      3.45
CPU:       1065.1508
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-02    2 0.30D-02    3 0.40D-02    4 0.31D-02    5 0.28D-02
                      Fermi level = -8.515303932218203E-002
              ........     Total Charge Density =   25.0000000000746     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4091721      -0.2740917D+02
       FREE ENERGY for   6-th iter=  -27.4093915      -0.2740939D+02
        ki=     10.1811034 ha=     42.4230145 xc=     -7.5422945
        lo=    -89.4183600 nl=      0.7613632 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002194
ETOT:   6    -27.40917211  0.1628E-02  0.3091E-03
FTOT:   6    -27.40939153  0.1630E-02  0.3091E-03
     6    5      -27.40917211   0.16281E-02   0.30909E-03    2      3.44
CPU:       1068.5985
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-03    2 0.80D-03    3 0.86D-03    4 0.66D-03    5 0.83D-03
                      Fermi level = -8.317831493172494E-002
              ........     Total Charge Density =   25.0000000000785     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4098084      -0.2740981D+02
       FREE ENERGY for   7-th iter=  -27.4100328      -0.2741003D+02
        ki=     10.1844317 ha=     42.4262426 xc=     -7.5434585
        lo=    -89.4238495 nl=      0.7608238 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002244
ETOT:   7    -27.40980844  0.6363E-03  0.2960E-03
FTOT:   7    -27.41003285  0.6413E-03  0.2960E-03
     7    6      -27.40980844   0.63633E-03   0.29597E-03    2      3.45
CPU:       1072.0530
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.64D-03    2 0.15D-02    3 0.20D-02    4 0.17D-02    5 0.14D-02
                      Fermi level = -7.605839716292115E-002
              ........     Total Charge Density =   25.0000000000274     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4126801      -0.2741268D+02
       FREE ENERGY for   8-th iter=  -27.4129409      -0.2741294D+02
        ki=     10.1836804 ha=     42.2285560 xc=     -7.5428112
        lo=    -89.2276762 nl=      0.7595696 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002608
ETOT:   8    -27.41268006  0.2872E-02  0.1783E-03
FTOT:   8    -27.41294086  0.2908E-02  0.1783E-03
     8    7      -27.41268006   0.28716E-02   0.17832E-03    2      3.44
CPU:       1075.4969
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-03    2 0.13D-02    3 0.16D-02    4 0.16D-02    5 0.15D-02
                      Fermi level = -6.790200022137349E-002
              ........     Total Charge Density =   24.9999999999331     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4136337      -0.2741363D+02
       FREE ENERGY for   9-th iter=  -27.4139147      -0.2741391D+02
        ki=     10.2032750 ha=     42.1564660 xc=     -7.5477296
        lo=    -89.1713967 nl=      0.7597504 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002810
ETOT:   9    -27.41363374  0.9537E-03  0.1078E-03
FTOT:   9    -27.41391471  0.9738E-03  0.1078E-03
     9    8      -27.41363374   0.95368E-03   0.10783E-03    2      3.46
CPU:       1078.9651
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-03    2 0.48D-03    3 0.66D-03    4 0.62D-03    5 0.78D-03
                      Fermi level = -6.758376081657724E-002
              ........     Total Charge Density =   25.0000000000729     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4136506      -0.2741365D+02
       FREE ENERGY for  10-th iter=  -27.4139313      -0.2741393D+02
        ki=     10.1963033 ha=     42.1569563 xc=     -7.5456820
        lo=    -89.1668536 nl=      0.7596241 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002808
ETOT:  10    -27.41365058  0.1684E-04  0.7821E-04
FTOT:  10    -27.41393134  0.1663E-04  0.7821E-04
    10    9      -27.41365058   0.16839E-04   0.78211E-04    3      3.38
CPU:       1082.3514
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-03    2 0.26D-03    3 0.30D-03    4 0.32D-03    5 0.50D-03
                      Fermi level = -6.580559144773612E-002
              ........     Total Charge Density =   25.0000000000290     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4136956      -0.2741370D+02
       FREE ENERGY for  11-th iter=  -27.4139769      -0.2741398D+02
        ki=     10.1941522 ha=     42.1369605 xc=     -7.5448561
        lo=    -89.1453093 nl=      0.7593558 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002813
ETOT:  11    -27.41369560  0.4502E-04  0.6258E-04
FTOT:  11    -27.41397690  0.4557E-04  0.6258E-04
    11   10      -27.41369560   0.45022E-04   0.62576E-04    3      3.38
CPU:       1085.7402
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-03    2 0.35D-03    3 0.42D-03    4 0.39D-03    5 0.45D-03
                      Fermi level = -6.337952533714517E-002
              ........     Total Charge Density =   24.9999999999458     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4137539      -0.2741375D+02
       FREE ENERGY for  12-th iter=  -27.4140357      -0.2741404D+02
        ki=     10.1939814 ha=     42.0967227 xc=     -7.5444704
        lo=    -89.1053085 nl=      0.7593196 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002817
ETOT:  12    -27.41375393  0.5833E-04  0.2679E-04
FTOT:  12    -27.41403567  0.5876E-04  0.2679E-04
    12   11      -27.41375393   0.58328E-04   0.26787E-04    3      3.37
CPU:       1089.1259
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.81D-04    2 0.18D-03    3 0.22D-03    4 0.25D-03    5 0.37D-03
                      Fermi level = -6.255673772365433E-002
              ........     Total Charge Density =   24.9999999999165     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4137712      -0.2741377D+02
       FREE ENERGY for  13-th iter=  -27.4140530      -0.2741405D+02
        ki=     10.1929530 ha=     42.0868335 xc=     -7.5440367
        lo=    -89.0948807 nl=      0.7593584 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002818
ETOT:  13    -27.41377118  0.1724E-04  0.1832E-04
FTOT:  13    -27.41405296  0.1730E-04  0.1832E-04
    13   12      -27.41377118   0.17244E-04   0.18320E-04    3      3.38
CPU:       1092.5168
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-04    2 0.11D-03    3 0.12D-03    4 0.14D-03    5 0.24D-03
                      Fermi level = -6.245003802179089E-002
              ........     Total Charge Density =   25.0000000000788     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4137787      -0.2741378D+02
       FREE ENERGY for  14-th iter=  -27.4140605      -0.2741406D+02
        ki=     10.1920239 ha=     42.0826599 xc=     -7.5437116
        lo=    -89.0901312 nl=      0.7593789 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002818
ETOT:  14    -27.41377870  0.7524E-05  0.1424E-04
FTOT:  14    -27.41406048  0.7518E-05  0.1424E-04
    14   13      -27.41377870   0.75237E-05   0.14240E-04    3      3.38
CPU:       1095.9105
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.48D-04    2 0.94D-04    3 0.11D-03    4 0.14D-03    5 0.21D-03
                      Fermi level = -6.208102910505543E-002
              ........     Total Charge Density =   24.9999999999363     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4137868      -0.2741379D+02
       FREE ENERGY for  15-th iter=  -27.4140686      -0.2741407D+02
        ki=     10.1913323 ha=     42.0699653 xc=     -7.5434026
        lo=    -89.0770926 nl=      0.7594095 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002818
ETOT:  15    -27.41378679  0.8087E-05  0.8443E-05
FTOT:  15    -27.41406862  0.8143E-05  0.8443E-05
    15   14      -27.41378679   0.80867E-05   0.84434E-05    3      3.38
CPU:       1099.2987
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-04    2 0.45D-04    3 0.49D-04    4 0.72D-04    5 0.14D-03
                      Fermi level = -6.199323834182860E-002
              ........     Total Charge Density =   25.0000000000123     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4137885      -0.2741379D+02
       FREE ENERGY for  16-th iter=  -27.4140704      -0.2741407D+02
        ki=     10.1914542 ha=     42.0629737 xc=     -7.5433971
        lo=    -89.0702307 nl=      0.7594100 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  16    -27.41378854  0.1750E-05  0.2913E-05
FTOT:  16    -27.41407041  0.1782E-05  0.2913E-05
    16   15      -27.41378854   0.17495E-05   0.29135E-05    3      3.38
CPU:       1102.6874
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-04    2 0.26D-04    3 0.28D-04    4 0.37D-04    5 0.11D-03
                      Fermi level = -6.194911887993743E-002
              ........     Total Charge Density =   25.0000000000748     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4137887      -0.2741379D+02
       FREE ENERGY for  17-th iter=  -27.4140706      -0.2741407D+02
        ki=     10.1914998 ha=     42.0610664 xc=     -7.5433958
        lo=    -89.0683728 nl=      0.7594125 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  17    -27.41378867  0.1364E-06  0.8961E-06
FTOT:  17    -27.41407056  0.1525E-06  0.8961E-06
    17   16      -27.41378867   0.13640E-06   0.89608E-06    3      3.38
CPU:       1106.0812
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-05    2 0.12D-04    3 0.13D-04    4 0.19D-04    5 0.76D-04
                      Fermi level = -6.193112728074919E-002
              ........     Total Charge Density =   24.9999999999786     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4137887      -0.2741379D+02
       FREE ENERGY for  18-th iter=  -27.4140706      -0.2741407D+02
        ki=     10.1914443 ha=     42.0602545 xc=     -7.5433738
        lo=    -89.0675263 nl=      0.7594113 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  18    -27.41378870  0.2226E-07  0.2788E-06
FTOT:  18    -27.41407058  0.2550E-07  0.2788E-06
    18   17      -27.41378870   0.22264E-07   0.27883E-06    3      3.44
CPU:       1109.5308
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.31D-05    2 0.36D-05    3 0.48D-05    4 0.86D-05    5 0.68D-04
                      Fermi level = -6.193714861232496E-002
              ........     Total Charge Density =   25.0000000000152     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4137887      -0.2741379D+02
       FREE ENERGY for  19-th iter=  -27.4140706      -0.2741407D+02
        ki=     10.1914360 ha=     42.0603055 xc=     -7.5433717
        lo=    -89.0675705 nl=      0.7594107 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  19    -27.41378870  0.4340E-08  0.1462E-06
FTOT:  19    -27.41407059  0.3768E-08  0.1462E-06
    19   18      -27.41378870   0.43397E-08   0.14620E-06    4      3.38
CPU:       1112.9240
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-05    2 0.13D-05    3 0.17D-05    4 0.29D-05    5 0.47D-04
                      Fermi level = -6.193764450843002E-002
              ........     Total Charge Density =   24.9999999999649     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4137887      -0.2741379D+02
       FREE ENERGY for  20-th iter=  -27.4140706      -0.2741407D+02
        ki=     10.1914384 ha=     42.0603302 xc=     -7.5433723
        lo=    -89.0675972 nl=      0.7594110 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  20    -27.41378870  0.2641E-09  0.5501E-07
FTOT:  20    -27.41407059  0.3764E-09  0.5501E-07
    20   19      -27.41378870   0.26412E-09   0.55012E-07    5      3.38
CPU:       1116.3174
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.78D-06    2 0.88D-06    3 0.10D-05    4 0.13D-05    5 0.44D-04
                      Fermi level = -6.193641132186940E-002
              ........     Total Charge Density =   25.0000000000362     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4137887      -0.2741379D+02
       FREE ENERGY for  21-th iter=  -27.4140706      -0.2741407D+02
        ki=     10.1914352 ha=     42.0603173 xc=     -7.5433712
        lo=    -89.0675821 nl=      0.7594108 ew=     16.1860013
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002819
ETOT:  21    -27.41378870  0.1404E-10  0.1922E-07
FTOT:  21    -27.41407059  0.1236E-09  0.1922E-07
    21   20      -27.41378870   0.14040E-10   0.19217E-07    6      3.65
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41378870 A.U.
                   FREE ENERGY     =         -27.41407059 A.U.
                KINETIC ENERGY     =          10.19143523 A.U.
                HARTREE ENERGY     =          42.06031729 A.U.
                     XC ENERGY     =          -7.54337124 A.U.
                  LOCAL ENERGY     =         -89.06758207 A.U.
               NONLOCAL ENERGY     =           0.75941080 A.U.
                  EWALD ENERGY     =          16.18600129 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028189 A.U.

                                         FERMI ENERGY =      -0.06193641
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61251 -0.42487 -0.34153 -0.24453 -0.19515 -0.18704 -0.17587 -0.16077
 -0.15998 -0.09844 -0.09759 -0.06769 -0.02395 -0.01364  0.02045  0.03655
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00018  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61064 -0.38440 -0.30519 -0.30282 -0.23902 -0.21502 -0.18240 -0.16537
 -0.14266 -0.14090 -0.07873 -0.06830 -0.06194 -0.02946  0.01385  0.01914
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00003  0.49988  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61064 -0.38440 -0.30519 -0.30282 -0.23902 -0.21502 -0.18240 -0.16537
 -0.14266 -0.14090 -0.07873 -0.06830 -0.06194 -0.02946  0.01385  0.01914
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00003  0.49988  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61251 -0.42487 -0.34153 -0.24453 -0.19515 -0.18704 -0.17587 -0.16077
 -0.15998 -0.09844 -0.09759 -0.06769 -0.02395 -0.01364  0.02045  0.03655
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00018  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61064 -0.38440 -0.30519 -0.30282 -0.23902 -0.21502 -0.18240 -0.16537
 -0.14266 -0.14090 -0.07873 -0.06830 -0.06194 -0.02946  0.01385  0.01914
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00003  0.49988  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60851 -0.34418 -0.27180 -0.26422 -0.26156 -0.22433 -0.19640 -0.18991
 -0.18036 -0.16538 -0.15893 -0.11300 -0.09789 -0.05266 -0.02867  0.00082
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60851 -0.34418 -0.27180 -0.26422 -0.26156 -0.22433 -0.19640 -0.18991
 -0.18036 -0.16538 -0.15893 -0.11300 -0.09789 -0.05266 -0.02867  0.00082
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61064 -0.38440 -0.30519 -0.30282 -0.23902 -0.21502 -0.18240 -0.16537
 -0.14266 -0.14090 -0.07873 -0.06830 -0.06194 -0.02946  0.01385  0.01914
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00003  0.49988  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4137886997526        25.0000000000001     
   FTOT(Q) + SM_energy =  -27.4140705887661        25.0000000000001     
 Force on atoms:          21 -TH iterations
     ia=    1   0.0000000573   0.0000000200  -0.0033896840
     ia=    2   0.0000000252   0.0000000092   0.0035074556
     ia=    3  -0.0000000139  -0.0000000099  -0.0002949654
     ia=    4  -0.0000000341  -0.0000000144   0.0005937447
     ia=    5   0.0000000121   0.0000000145   0.0005937504
     ia=    6  -0.0000000325   0.0000000130  -0.0014520328
     ia=    7   0.0000000335  -0.0000000140   0.0004604990
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      9:21           TOTAL CPU TIME =   1119.97 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     9    -27.41378870  0.003507  0.002821

    ATOM              COORDINATES                        FORCES
MD:   9
MD:     1 Cl   -0.000011    3.826702    4.080634   0.00000  0.00000 -0.00339
MD:     2 Al    0.000000    3.826699   -0.051990   0.00000  0.00000  0.00351
MD:     3 Al    3.826700    0.000000   -0.208810  -0.00000 -0.00000 -0.00029
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000  0.00059
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000  0.00059
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00145
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000 -0.00000  0.00046
GDIIS:F.D.C=    0.000000 ABSF.=    0.004887
GDIIS:   9
GDIIS:   1   -0.000011    3.826702    4.093356    0.000000 -0.000000  0.000000
GDIIS:   2    0.000000    3.826700   -0.064496   -0.000000  0.000000  0.000000
GDIIS:   3    3.826700   -0.000000   -0.192792   -0.000000 -0.000000 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.023975

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.090776310200073596

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:       1120.8756
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.47D-02    2 0.54D-02    3 0.42D-02    4 0.33D-02    5 0.28D-02
Residual:    1 0.38D-03    2 0.76D-03    3 0.74D-03    4 0.47D-03    5 0.36D-03
                      Fermi level = -6.205403701635098E-002
              ........     Total Charge Density =   24.9999999999774     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4136512      -0.2741365D+02
       FREE ENERGY for   1-th iter=  -27.4139328      -0.2741393D+02
        ki=     10.1868962 ha=     41.9650256 xc=     -7.5414832
        lo=    -88.8751391 nl=      0.7602730 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:   1    -27.41365120  0.1375E-03  0.2418E-03
FTOT:   1    -27.41393278  0.1378E-03  0.2418E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   20      -27.41365120   0.13750E-03   0.24183E-03    2      5.82
CPU:       1126.7028
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.77D-03    2 0.17D-02    3 0.21D-02    4 0.14D-02    5 0.14D-02
                      Fermi level = -5.797286538034691E-002
              ........     Total Charge Density =   25.0000000000101     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.4119142      -0.2741191D+02
       FREE ENERGY for   2-th iter=  -27.4121941      -0.2741219D+02
        ki=     10.1878800 ha=     41.6899489 xc=     -7.5408143
        lo=    -88.5994875 nl=      0.7597824 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002799
ETOT:   2    -27.41191423  0.1737E-02  0.2649E-03
FTOT:   2    -27.41219413  0.1739E-02  0.2649E-03
     2    1      -27.41191423   0.17370E-02   0.26492E-03    2      3.46
CPU:       1130.1635
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-03    2 0.63D-03    3 0.87D-03    4 0.62D-03    5 0.67D-03
                      Fermi level = -5.786537468276528E-002
              ........     Total Charge Density =   25.0000000000553     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.4112901      -0.2741129D+02
       FREE ENERGY for   3-th iter=  -27.4115695      -0.2741157D+02
        ki=     10.1909651 ha=     41.6502305 xc=     -7.5415182
        lo=    -88.5617850 nl=      0.7600412 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002794
ETOT:   3    -27.41129008  0.6241E-03  0.3178E-03
FTOT:   3    -27.41156947  0.6247E-03  0.3178E-03
     3    2      -27.41129008   0.62415E-03   0.31775E-03    2      3.42
CPU:       1133.5878
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.66D-03    2 0.13D-02    3 0.15D-02    4 0.10D-02    5 0.11D-02
                      Fermi level = -5.896379865157947E-002
              ........     Total Charge Density =   24.9999999999867     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4132968      -0.2741330D+02
       FREE ENERGY for   4-th iter=  -27.4135781      -0.2741358D+02
        ki=     10.1895387 ha=     41.8538322 xc=     -7.5417243
        lo=    -88.7661698 nl=      0.7604501 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002813
ETOT:   4    -27.41329675  0.2007E-02  0.1359E-03
FTOT:   4    -27.41357808  0.2009E-02  0.1359E-03
     4    3      -27.41329675   0.20067E-02   0.13588E-03    2      3.43
CPU:       1137.0216
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.41D-03    2 0.90D-03    3 0.11D-02    4 0.80D-03    5 0.66D-03
                      Fermi level = -5.978256442059864E-002
              ........     Total Charge Density =   25.0000000000365     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4136239      -0.2741362D+02
       FREE ENERGY for   5-th iter=  -27.4139057      -0.2741391D+02
        ki=     10.1822620 ha=     41.9337299 xc=     -7.5400652
        lo=    -88.8402917 nl=      0.7599648 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002818
ETOT:   5    -27.41362388  0.3271E-03  0.3242E-04
FTOT:   5    -27.41390570  0.3276E-03  0.3242E-04
     5    4      -27.41362388   0.32713E-03   0.32420E-04    3      3.40
CPU:       1140.4254
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-03    2 0.27D-03    3 0.32D-03    4 0.21D-03    5 0.22D-03
                      Fermi level = -6.002807035658775E-002
              ........     Total Charge Density =   25.0000000000851     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4136037      -0.2741360D+02
       FREE ENERGY for   6-th iter=  -27.4138855      -0.2741389D+02
        ki=     10.1856592 ha=     41.9240812 xc=     -7.5409171
        lo=    -88.8333231 nl=      0.7601199 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002818
ETOT:   6    -27.41360368  0.2020E-04  0.3469E-04
FTOT:   6    -27.41388545  0.2024E-04  0.3469E-04
     6    5      -27.41360368   0.20200E-04   0.34686E-04    3      3.40
CPU:       1143.8289
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.47D-04    2 0.74D-04    3 0.81D-04    4 0.55D-04    5 0.70D-04
                      Fermi level = -6.015661882672194E-002
              ........     Total Charge Density =   24.9999999999253     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4136113      -0.2741361D+02
       FREE ENERGY for   7-th iter=  -27.4138930      -0.2741389D+02
        ki=     10.1852660 ha=     41.9261566 xc=     -7.5408175
        lo=    -88.8351416 nl=      0.7601489 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002818
ETOT:   7    -27.41361127  0.7585E-05  0.3333E-04
FTOT:   7    -27.41389303  0.7579E-05  0.3333E-04
     7    6      -27.41361127   0.75853E-05   0.33330E-04    3      3.38
CPU:       1147.2175
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-03    2 0.32D-03    3 0.41D-03    4 0.31D-03    5 0.25D-03
                      Fermi level = -6.130673893388934E-002
              ........     Total Charge Density =   24.9999999999843     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4136580      -0.2741366D+02
       FREE ENERGY for   8-th iter=  -27.4139397      -0.2741394D+02
        ki=     10.1856035 ha=     41.9639832 xc=     -7.5409963
        lo=    -88.8734184 nl=      0.7603938 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002817
ETOT:   8    -27.41365797  0.4670E-04  0.2223E-04
FTOT:   8    -27.41393967  0.4664E-04  0.2223E-04
     8    7      -27.41365797   0.46704E-04   0.22232E-04    3      3.37
CPU:       1150.5994
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.70D-04    2 0.13D-03    3 0.15D-03    4 0.14D-03    5 0.14D-03
                      Fermi level = -6.167298381712025E-002
              ........     Total Charge Density =   25.0000000000012     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4136604      -0.2741366D+02
       FREE ENERGY for   9-th iter=  -27.4139420      -0.2741394D+02
        ki=     10.1838020 ha=     41.9617487 xc=     -7.5405236
        lo=    -88.8697621 nl=      0.7602983 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:   9    -27.41366041  0.2431E-05  0.1190E-04
FTOT:   9    -27.41394201  0.2337E-05  0.1190E-04
     9    8      -27.41366041   0.24315E-05   0.11901E-04    3      3.38
CPU:       1153.9886
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-04    2 0.59D-04    3 0.66D-04    4 0.54D-04    5 0.68D-04
                      Fermi level = -6.170961030642581E-002
              ........     Total Charge Density =   25.0000000000850     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4136597      -0.2741366D+02
       FREE ENERGY for  10-th iter=  -27.4139413      -0.2741394D+02
        ki=     10.1844950 ha=     41.9585831 xc=     -7.5407157
        lo=    -88.8671248 nl=      0.7603264 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  10    -27.41365970  0.7039E-06  0.8964E-05
FTOT:  10    -27.41394131  0.6963E-06  0.8964E-05
    10    9      -27.41365970   0.70386E-06   0.89643E-05    3      3.38
CPU:       1157.3757
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-04    2 0.29D-04    3 0.31D-04    4 0.30D-04    5 0.43D-04
                      Fermi level = -6.184279765682865E-002
              ........     Total Charge Density =   25.0000000000103     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4136603      -0.2741366D+02
       FREE ENERGY for  11-th iter=  -27.4139419      -0.2741394D+02
        ki=     10.1844969 ha=     41.9602096 xc=     -7.5407259
        lo=    -88.8687572 nl=      0.7603400 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  11    -27.41366031  0.6118E-06  0.7600E-05
FTOT:  11    -27.41394191  0.5970E-06  0.7600E-05
    11   10      -27.41366031   0.61182E-06   0.76004E-05    3      3.38
CPU:       1160.7621
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-04    2 0.70D-04    3 0.77D-04    4 0.80D-04    5 0.85D-04
                      Fermi level = -6.218360286614849E-002
              ........     Total Charge Density =   24.9999999999531     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4136614      -0.2741366D+02
       FREE ENERGY for  12-th iter=  -27.4139430      -0.2741394D+02
        ki=     10.1845684 ha=     41.9647048 xc=     -7.5407783
        lo=    -88.8732896 nl=      0.7603571 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  12    -27.41366141  0.1101E-05  0.2783E-05
FTOT:  12    -27.41394298  0.1073E-05  0.2783E-05
    12   11      -27.41366141   0.11011E-05   0.27825E-05    3      3.38
CPU:       1164.1501
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-04    2 0.29D-04    3 0.31D-04    4 0.37D-04    5 0.45D-04
                      Fermi level = -6.227920253857809E-002
              ........     Total Charge Density =   25.0000000000132     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4136617      -0.2741366D+02
       FREE ENERGY for  13-th iter=  -27.4139432      -0.2741394D+02
        ki=     10.1846647 ha=     41.9654605 xc=     -7.5408140
        lo=    -88.8741047 nl=      0.7603555 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  13    -27.41366165  0.2397E-06  0.1902E-05
FTOT:  13    -27.41394322  0.2339E-06  0.1902E-05
    13   12      -27.41366165   0.23975E-06   0.19025E-05    3      3.38
CPU:       1167.5385
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.90D-05    2 0.12D-04    3 0.16D-04    4 0.31D-04    5 0.43D-04
                      Fermi level = -6.233320950125977E-002
              ........     Total Charge Density =   25.0000000000349     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4136619      -0.2741366D+02
       FREE ENERGY for  14-th iter=  -27.4139434      -0.2741394D+02
        ki=     10.1847584 ha=     41.9662722 xc=     -7.5408469
        lo=    -88.8749794 nl=      0.7603575 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  14    -27.41366185  0.1981E-06  0.1582E-05
FTOT:  14    -27.41394341  0.1931E-06  0.1582E-05
    14   13      -27.41366185   0.19813E-06   0.15823E-05    3      3.37
CPU:       1170.9242
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.94D-05    2 0.10D-04    3 0.16D-04    4 0.36D-04    5 0.54D-04
                      Fermi level = -6.236449958274712E-002
              ........     Total Charge Density =   25.0000000000117     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4136620      -0.2741366D+02
       FREE ENERGY for  15-th iter=  -27.4139436      -0.2741394D+02
        ki=     10.1847872 ha=     41.9674906 xc=     -7.5408612
        lo=    -88.8762096 nl=      0.7603546 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  15    -27.41366203  0.1779E-06  0.8688E-06
FTOT:  15    -27.41394358  0.1747E-06  0.8688E-06
    15   14      -27.41366203   0.17793E-06   0.86876E-06    3      3.39
CPU:       1174.3217
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.63D-05    2 0.76D-05    3 0.10D-04    4 0.19D-04    5 0.27D-04
                      Fermi level = -6.238121386639969E-002
              ........     Total Charge Density =   24.9999999999436     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4136621      -0.2741366D+02
       FREE ENERGY for  16-th iter=  -27.4139436      -0.2741394D+02
        ki=     10.1848220 ha=     41.9685555 xc=     -7.5408771
        lo=    -88.8772925 nl=      0.7603537 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  16    -27.41366207  0.4106E-07  0.3616E-06
FTOT:  16    -27.41394362  0.3953E-07  0.3616E-06
    16   15      -27.41366207   0.41063E-07   0.36158E-06    3      3.40
CPU:       1177.7323
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-05    2 0.26D-05    3 0.34D-05    4 0.72D-05    5 0.13D-04
                      Fermi level = -6.237989059531890E-002
              ........     Total Charge Density =   25.0000000000993     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4136621      -0.2741366D+02
       FREE ENERGY for  17-th iter=  -27.4139436      -0.2741394D+02
        ki=     10.1848272 ha=     41.9684952 xc=     -7.5408783
        lo=    -88.8772366 nl=      0.7603541 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  17    -27.41366207  0.1403E-08  0.1961E-06
FTOT:  17    -27.41394362  0.1559E-08  0.1961E-06
    17   16      -27.41366207   0.14031E-08   0.19613E-06    4      3.38
CPU:       1181.1238
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-05    2 0.17D-05    3 0.23D-05    4 0.37D-05    5 0.69D-05
                      Fermi level = -6.238175727582937E-002
              ........     Total Charge Density =   24.9999999999772     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4136621      -0.2741366D+02
       FREE ENERGY for  18-th iter=  -27.4139436      -0.2741394D+02
        ki=     10.1848298 ha=     41.9684672 xc=     -7.5408794
        lo=    -88.8772101 nl=      0.7603541 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  18    -27.41366207  0.8510E-09  0.5909E-07
FTOT:  18    -27.41394362  0.3131E-09  0.5909E-07
    18   17      -27.41366207   0.85097E-09   0.59085E-07    5      3.46
CPU:       1184.5997
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.59D-06    2 0.57D-06    3 0.67D-06    4 0.99D-06    5 0.46D-05
                      Fermi level = -6.238279154732455E-002
              ........     Total Charge Density =   25.0000000000770     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4136621      -0.2741366D+02
       FREE ENERGY for  19-th iter=  -27.4139436      -0.2741394D+02
        ki=     10.1848346 ha=     41.9685382 xc=     -7.5408812
        lo=    -88.8772843 nl=      0.7603543 ew=     16.0907763
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002816
ETOT:  19    -27.41366207  0.3676E-09  0.3077E-07
FTOT:  19    -27.41394362  0.2295E-09  0.3077E-07
    19   18      -27.41366207   0.36764E-09   0.30774E-07    6      3.72
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41366207 A.U.
                   FREE ENERGY     =         -27.41394362 A.U.
                KINETIC ENERGY     =          10.18483465 A.U.
                HARTREE ENERGY     =          41.96853818 A.U.
                     XC ENERGY     =          -7.54088120 A.U.
                  LOCAL ENERGY     =         -88.87728427 A.U.
               NONLOCAL ENERGY     =           0.76035425 A.U.
                  EWALD ENERGY     =          16.09077631 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028155 A.U.

                                         FERMI ENERGY =      -0.06238279
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61101 -0.42517 -0.34186 -0.24380 -0.19517 -0.18705 -0.17568 -0.15990
 -0.15918 -0.09877 -0.09799 -0.06801 -0.02421 -0.01393  0.01990  0.03610
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00025  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60914 -0.38469 -0.30542 -0.30307 -0.23845 -0.21471 -0.18175 -0.16446
 -0.14267 -0.14096 -0.07913 -0.06858 -0.06238 -0.02991  0.01345  0.01883
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00005  0.49982  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60914 -0.38469 -0.30542 -0.30307 -0.23845 -0.21471 -0.18175 -0.16446
 -0.14267 -0.14096 -0.07913 -0.06858 -0.06238 -0.02991  0.01345  0.01883
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00005  0.49982  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61101 -0.42517 -0.34186 -0.24380 -0.19517 -0.18705 -0.17568 -0.15990
 -0.15918 -0.09877 -0.09799 -0.06801 -0.02421 -0.01393  0.01990  0.03610
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00025  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60914 -0.38469 -0.30542 -0.30307 -0.23845 -0.21471 -0.18175 -0.16446
 -0.14267 -0.14096 -0.07913 -0.06858 -0.06238 -0.02991  0.01345  0.01883
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00005  0.49982  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60700 -0.34446 -0.27177 -0.26443 -0.26182 -0.22354 -0.19591 -0.18948
 -0.18040 -0.16542 -0.15869 -0.11324 -0.09833 -0.05302 -0.02911  0.00034
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60700 -0.34446 -0.27177 -0.26443 -0.26182 -0.22354 -0.19591 -0.18948
 -0.18040 -0.16542 -0.15869 -0.11324 -0.09833 -0.05302 -0.02911  0.00034
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.60914 -0.38469 -0.30542 -0.30307 -0.23845 -0.21471 -0.18175 -0.16446
 -0.14267 -0.14096 -0.07913 -0.06858 -0.06238 -0.02991  0.01345  0.01883
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00005  0.49982  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4136620741327        24.9999999999998     
   FTOT(Q) + SM_energy =  -27.4139436247370        24.9999999999998     
 Force on atoms:          19 -TH iterations
     ia=    1  -0.0000000044  -0.0000000102  -0.0059745967
     ia=    2   0.0000000196  -0.0000000010   0.0061284631
     ia=    3  -0.0000000208   0.0000000123  -0.0005472322
     ia=    4  -0.0000000283  -0.0000000004   0.0006726817
     ia=    5   0.0000000106  -0.0000000019   0.0006726848
     ia=    6  -0.0000000271   0.0000000005  -0.0014784361
     ia=    7   0.0000000205   0.0000000052   0.0005505360
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.     10:19           TOTAL CPU TIME =   1188.32 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
    10    -27.41366207  0.006128  0.004952

    ATOM              COORDINATES                        FORCES
MD:  10
MD:     1 Cl   -0.000011    3.826702    4.093356  -0.00000 -0.00000 -0.00597
MD:     2 Al    0.000000    3.826700   -0.064496   0.00000 -0.00000  0.00613
MD:     3 Al    3.826700   -0.000000   -0.192792  -0.00000  0.00000 -0.00055
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000  0.00067
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000 -0.00000  0.00067
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00148
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000  0.00000  0.00055
GDIIS:F.D.C=    0.000000 ABSF.=    0.008576
GDIIS:  10
GDIIS:   1    0.000016    3.826704    3.878258    0.000000 -0.000000  0.000000
GDIIS:   2   -0.000001    3.826702    0.070673    0.000000  0.000000  0.000000
GDIIS:   3    3.826698    0.000004   -0.393573   -0.000000 -0.000000 -0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.323807

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     17.698595003289597116

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:       1189.2361
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.76D-01    2 0.80D-01    3 0.70D-01    4 0.56D-01    5 0.44D-01
Residual:    1 0.72D-02    2 0.11D-01    3 0.10D-01    4 0.58D-02    5 0.47D-02
                      Fermi level = -6.079550503674305E-002
              ........     Total Charge Density =   24.9999999999881     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4044073      -0.2740441D+02
       FREE ENERGY for   1-th iter=  -27.4046899      -0.2740469D+02
        ki=     10.2737498 ha=     43.5867217 xc=     -7.5749517
        lo=    -92.1345673 nl=      0.7460452 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002826
ETOT:   1    -27.40440734  0.9255E-02  0.4005E-02
FTOT:   1    -27.40468994  0.9254E-02  0.4005E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   18      -27.40440734   0.92547E-02   0.40055E-02    1      5.84
CPU:       1195.0769
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.86D-02    2 0.19D-01    3 0.34D-01    4 0.31D-01    5 0.26D-01
                      Fermi level = -0.127619829208569     
              ........     Total Charge Density =   24.9999999999888     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -26.9739479      -0.2697395D+02
       FREE ENERGY for   2-th iter=  -26.9738326      -0.2697383D+02
        ki=     10.2852419 ha=     48.2679178 xc=     -7.5971233
        lo=    -96.3821899 nl=      0.7536107 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=      0.0001153
ETOT:   2    -26.97394785  0.4305E+00  0.4302E-02
FTOT:   2    -26.97383256  0.4309E+00  0.4302E-02
     2    1      -26.97394785   0.43046E+00   0.43020E-02    0      3.43
CPU:       1198.5106
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.33D-02    2 0.69D-02    3 0.14D-01    4 0.15D-01    5 0.14D-01
                      Fermi level = -0.129693129025622     
              ........     Total Charge Density =   25.0000000000471     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -26.8710106      -0.2687101D+02
       FREE ENERGY for   3-th iter=  -26.8709568      -0.2687096D+02
        ki=     10.2347665 ha=     48.7154542 xc=     -7.5839545
        lo=    -96.6783690 nl=      0.7424972 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=      0.0000538
ETOT:   3    -26.87101056  0.1029E+00  0.4989E-02
FTOT:   3    -26.87095680  0.1029E+00  0.4989E-02
     3    2      -26.87101056   0.10294E+00   0.49892E-02    0      3.42
CPU:       1201.9401
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.80D-02    2 0.15D-01    3 0.18D-01    4 0.16D-01    5 0.14D-01
                      Fermi level = -0.112092494470610     
              ........     Total Charge Density =   25.0000000000319     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.2388568      -0.2723886D+02
       FREE ENERGY for   4-th iter=  -27.2392300      -0.2723923D+02
        ki=     10.0971098 ha=     45.7124045 xc=     -7.5332835
        lo=    -93.9465881 nl=      0.7329056 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0003732
ETOT:   4    -27.23885678  0.3678E+00  0.3238E-02
FTOT:   4    -27.23923000  0.3683E+00  0.3238E-02
     4    3      -27.23885678   0.36785E+00   0.32385E-02    0      3.45
CPU:       1205.4000
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.88D-02    2 0.19D-01    3 0.22D-01    4 0.15D-01    5 0.13D-01
                      Fermi level = -9.524041933032196E-002
              ........     Total Charge Density =   24.9999999999585     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.3991443      -0.2739914D+02
       FREE ENERGY for   5-th iter=  -27.3993775      -0.2739938D+02
        ki=     10.3574400 ha=     43.9184319 xc=     -7.6002294
        lo=    -92.5221644 nl=      0.7487826 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002332
ETOT:   5    -27.39914427  0.1603E+00  0.1131E-02
FTOT:   5    -27.39937751  0.1601E+00  0.1131E-02
     5    4      -27.39914427   0.16029E+00   0.11315E-02    0      3.42
CPU:       1208.8280
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.31D-02    2 0.55D-02    3 0.69D-02    4 0.48D-02    5 0.46D-02
                      Fermi level = -9.305954701122067E-002
              ........     Total Charge Density =   25.0000000000044     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.3967689      -0.2739677D+02
       FREE ENERGY for   6-th iter=  -27.3969895      -0.2739699D+02
        ki=     10.2820816 ha=     43.9929638 xc=     -7.5801916
        lo=    -92.5377339 nl=      0.7475161 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002205
ETOT:   6    -27.39676895  0.2375E-02  0.5441E-03
FTOT:   6    -27.39698948  0.2388E-02  0.5441E-03
     6    5      -27.39676895   0.23753E-02   0.54412E-03    2      3.41
CPU:       1212.2495
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-02    2 0.13D-02    3 0.13D-02    4 0.12D-02    5 0.15D-02
                      Fermi level = -8.894712614069783E-002
              ........     Total Charge Density =   25.0000000000105     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.3987904      -0.2739879D+02
       FREE ENERGY for   7-th iter=  -27.3990243      -0.2739902D+02
        ki=     10.2949937 ha=     44.0423683 xc=     -7.5842698
        lo=    -92.5976947 nl=      0.7472170 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002338
ETOT:   7    -27.39879044  0.2021E-02  0.4435E-03
FTOT:   7    -27.39902426  0.2035E-02  0.4435E-03
     7    6      -27.39879044   0.20215E-02   0.44347E-03    2      3.51
CPU:       1215.7722
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.92D-03    2 0.21D-02    3 0.24D-02    4 0.19D-02    5 0.18D-02
                      Fermi level = -7.944997755538195E-002
              ........     Total Charge Density =   24.9999999999754     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4038656      -0.2740387D+02
       FREE ENERGY for   8-th iter=  -27.4041387      -0.2740414D+02
        ki=     10.2901627 ha=     43.8184798 xc=     -7.5823182
        lo=    -92.3745351 nl=      0.7457502 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002730
ETOT:   8    -27.40386562  0.5075E-02  0.3019E-03
FTOT:   8    -27.40413867  0.5114E-02  0.3019E-03
     8    7      -27.40386562   0.50752E-02   0.30194E-03    2      3.52
CPU:       1219.3055
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-02    2 0.24D-02    3 0.27D-02    4 0.24D-02    5 0.23D-02
                      Fermi level = -6.616444722901915E-002
              ........     Total Charge Density =   25.0000000000720     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4065598      -0.2740656D+02
       FREE ENERGY for   9-th iter=  -27.4068424      -0.2740684D+02
        ki=     10.3143452 ha=     43.7054286 xc=     -7.5879889
        lo=    -92.2828259 nl=      0.7458862 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002826
ETOT:   9    -27.40655982  0.2694E-02  0.1492E-03
FTOT:   9    -27.40684239  0.2704E-02  0.1492E-03
     9    8      -27.40655982   0.26942E-02   0.14923E-03    2      3.74
CPU:       1223.0566
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.45D-03    2 0.82D-03    3 0.10D-02    4 0.12D-02    5 0.14D-02
                      Fermi level = -6.378822381198609E-002
              ........     Total Charge Density =   25.0000000000661     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4067885      -0.2740679D+02
       FREE ENERGY for  10-th iter=  -27.4070711      -0.2740707D+02
        ki=     10.3066773 ha=     43.6611257 xc=     -7.5852931
        lo=    -92.2335149 nl=      0.7456216 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002826
ETOT:  10    -27.40678847  0.2286E-03  0.1178E-03
FTOT:  10    -27.40707109  0.2287E-03  0.1178E-03
    10    9      -27.40678847   0.22864E-03   0.11776E-03    2      3.57
CPU:       1226.6356
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.52D-03    2 0.91D-03    3 0.90D-03    4 0.86D-03    5 0.11D-02
                      Fermi level = -5.800153775893849E-002
              ........     Total Charge Density =   25.0000000000128     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4070394      -0.2740704D+02
       FREE ENERGY for  11-th iter=  -27.4073221      -0.2740732D+02
        ki=     10.3004438 ha=     43.5645023 xc=     -7.5827340
        lo=    -92.1328562 nl=      0.7450096 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  11    -27.40703944  0.2510E-03  0.7972E-04
FTOT:  11    -27.40732209  0.2510E-03  0.7972E-04
    11   10      -27.40703944   0.25097E-03   0.79717E-04    3      3.71
CPU:       1230.3530
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.24D-03    2 0.44D-03    3 0.43D-03    4 0.35D-03    5 0.64D-03
                      Fermi level = -5.655548584214000E-002
              ........     Total Charge Density =   25.0000000000024     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4070365      -0.2740704D+02
       FREE ENERGY for  12-th iter=  -27.4073192      -0.2740732D+02
        ki=     10.3023191 ha=     43.5493720 xc=     -7.5830299
        lo=    -92.1195977 nl=      0.7453051 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  12    -27.40703650  0.2935E-05  0.3866E-04
FTOT:  12    -27.40731916  0.2933E-05  0.3866E-04
    12   11      -27.40703650   0.29351E-05   0.38658E-04    3      3.49
CPU:       1233.8555
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-03    2 0.34D-03    3 0.34D-03    4 0.28D-03    5 0.54D-03
                      Fermi level = -5.671150102466141E-002
              ........     Total Charge Density =   24.9999999999345     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4070607      -0.2740706D+02
       FREE ENERGY for  13-th iter=  -27.4073434      -0.2740734D+02
        ki=     10.3007751 ha=     43.5610230 xc=     -7.5825807
        lo=    -92.1302897 nl=      0.7454165 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  13    -27.40706072  0.2422E-04  0.2983E-04
FTOT:  13    -27.40734338  0.2422E-04  0.2983E-04
    13   12      -27.40706072   0.24219E-04   0.29830E-04    3      3.47
CPU:       1237.3386
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.83D-04    2 0.19D-03    3 0.20D-03    4 0.22D-03    5 0.40D-03
                      Fermi level = -5.606911524839575E-002
              ........     Total Charge Density =   24.9999999999255     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4070841      -0.2740708D+02
       FREE ENERGY for  14-th iter=  -27.4073667      -0.2740737D+02
        ki=     10.2986889 ha=     43.5489041 xc=     -7.5818464
        lo=    -92.1168332 nl=      0.7454074 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  14    -27.40708409  0.2336E-04  0.2839E-04
FTOT:  14    -27.40736674  0.2337E-04  0.2839E-04
    14   13      -27.40708409   0.23364E-04   0.28389E-04    3      3.63
CPU:       1240.9834
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.57D-04    2 0.91D-04    3 0.96D-04    4 0.11D-03    5 0.32D-03
                      Fermi level = -5.582690556395750E-002
              ........     Total Charge Density =   25.0000000000130     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4070994      -0.2740710D+02
       FREE ENERGY for  15-th iter=  -27.4073821      -0.2740738D+02
        ki=     10.2984757 ha=     43.5326707 xc=     -7.5816847
        lo=    -92.1005940 nl=      0.7454379 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  15    -27.40709945  0.1536E-04  0.1497E-04
FTOT:  15    -27.40738210  0.1536E-04  0.1497E-04
    15   14      -27.40709945   0.15358E-04   0.14966E-04    3      3.64
CPU:       1244.6313
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.79D-04    2 0.13D-03    3 0.13D-03    4 0.15D-03    5 0.26D-03
                      Fermi level = -5.556061056959535E-002
              ........     Total Charge Density =   24.9999999999567     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4071082      -0.2740711D+02
       FREE ENERGY for  16-th iter=  -27.4073909      -0.2740739D+02
        ki=     10.2982266 ha=     43.5161501 xc=     -7.5814885
        lo=    -92.0841013 nl=      0.7455100 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  16    -27.40710820  0.8757E-05  0.5668E-05
FTOT:  16    -27.40739086  0.8758E-05  0.5668E-05
    16   15      -27.40710820   0.87572E-05   0.56683E-05    3      3.60
CPU:       1248.2488
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-04    2 0.31D-04    3 0.30D-04    4 0.60D-04    5 0.21D-03
                      Fermi level = -5.551262693676487E-002
              ........     Total Charge Density =   24.9999999999774     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4071086      -0.2740711D+02
       FREE ENERGY for  17-th iter=  -27.4073913      -0.2740739D+02
        ki=     10.2979626 ha=     43.5142736 xc=     -7.5814040
        lo=    -92.0820401 nl=      0.7455042 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  17    -27.40710863  0.4305E-06  0.2155E-05
FTOT:  17    -27.40739129  0.4306E-06  0.2155E-05
    17   16      -27.40710863   0.43054E-06   0.21549E-05    3      3.55
CPU:       1251.8112
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-04    2 0.22D-04    3 0.21D-04    4 0.29D-04    5 0.14D-03
                      Fermi level = -5.550753916366353E-002
              ........     Total Charge Density =   24.9999999999632     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4071087      -0.2740711D+02
       FREE ENERGY for  18-th iter=  -27.4073913      -0.2740739D+02
        ki=     10.2978980 ha=     43.5142937 xc=     -7.5813835
        lo=    -92.0820130 nl=      0.7455011 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  18    -27.40710868  0.4387E-07  0.8119E-06
FTOT:  18    -27.40739133  0.4394E-07  0.8119E-06
    18   17      -27.40710868   0.43872E-07   0.81187E-06    3      3.42
CPU:       1255.2479
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-05    2 0.96D-05    3 0.99D-05    4 0.14D-04    5 0.14D-03
                      Fermi level = -5.548508223826477E-002
              ........     Total Charge Density =   24.9999999999625     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4071087      -0.2740711D+02
       FREE ENERGY for  19-th iter=  -27.4073914      -0.2740739D+02
        ki=     10.2978563 ha=     43.5133261 xc=     -7.5813653
        lo=    -92.0810196 nl=      0.7454987 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  19    -27.40710870  0.1935E-07  0.2711E-06
FTOT:  19    -27.40739135  0.1940E-07  0.2711E-06
    19   18      -27.40710870   0.19351E-07   0.27107E-06    3      3.42
CPU:       1258.6815
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-05    2 0.25D-05    3 0.28D-05    4 0.49D-05    5 0.94D-04
                      Fermi level = -5.548702604591978E-002
              ........     Total Charge Density =   24.9999999999781     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4071087      -0.2740711D+02
       FREE ENERGY for  20-th iter=  -27.4073914      -0.2740739D+02
        ki=     10.2978637 ha=     43.5133458 xc=     -7.5813677
        lo=    -92.0810438 nl=      0.7454983 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  20    -27.40710870  0.1366E-08  0.1422E-06
FTOT:  20    -27.40739135  0.1362E-08  0.1422E-06
    20   19      -27.40710870   0.13659E-08   0.14220E-06    4      3.65
CPU:       1262.3517
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-05    2 0.14D-05    3 0.15D-05    4 0.24D-05    5 0.10D-03
                      Fermi level = -5.548742853867394E-002
              ........     Total Charge Density =   25.0000000000438     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4071087      -0.2740711D+02
       FREE ENERGY for  21-th iter=  -27.4073914      -0.2740739D+02
        ki=     10.2978676 ha=     43.5133861 xc=     -7.5813688
        lo=    -92.0810871 nl=      0.7454984 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  21    -27.40710870  0.4933E-09  0.6298E-07
FTOT:  21    -27.40739135  0.4941E-09  0.6298E-07
    21   20      -27.40710870   0.49334E-09   0.62981E-07    5      3.58
CPU:       1265.9360
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.65D-06    2 0.70D-06    3 0.71D-06    4 0.99D-06    5 0.70D-04
                      Fermi level = -5.548734793851336E-002
              ........     Total Charge Density =   25.0000000000045     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4071087      -0.2740711D+02
       FREE ENERGY for  22-th iter=  -27.4073914      -0.2740739D+02
        ki=     10.2978671 ha=     43.5133869 xc=     -7.5813686
        lo=    -92.0810873 nl=      0.7454983 ew=     17.6985950
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  22    -27.40710870  0.4412E-10  0.3374E-07
FTOT:  22    -27.40739135  0.4457E-10  0.3374E-07
    22    1      -27.40710870   0.44125E-10   0.33738E-07    6      3.94
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.40710870 A.U.
                   FREE ENERGY     =         -27.40739135 A.U.
                KINETIC ENERGY     =          10.29786708 A.U.
                HARTREE ENERGY     =          43.51338688 A.U.
                     XC ENERGY     =          -7.58136859 A.U.
                  LOCAL ENERGY     =         -92.08108735 A.U.
               NONLOCAL ENERGY     =           0.74549828 A.U.
                  EWALD ENERGY     =          17.69859500 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028266 A.U.

                                         FERMI ENERGY =      -0.05548735
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63507 -0.42051 -0.33689 -0.25576 -0.19860 -0.19225 -0.17643 -0.16931
 -0.16892 -0.09315 -0.09161 -0.06289 -0.01993 -0.00942  0.02814  0.04305
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63329 -0.38027 -0.30260 -0.29919 -0.24831 -0.22032 -0.19024 -0.18108
 -0.14028 -0.13866 -0.07260 -0.06410 -0.05549 -0.02285  0.01973  0.02371
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63329 -0.38027 -0.30260 -0.29919 -0.24831 -0.22032 -0.19024 -0.18108
 -0.14028 -0.13866 -0.07260 -0.06410 -0.05549 -0.02285  0.01973  0.02371
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63507 -0.42051 -0.33689 -0.25576 -0.19860 -0.19225 -0.17643 -0.16931
 -0.16892 -0.09315 -0.09161 -0.06289 -0.01993 -0.00942  0.02814  0.04305
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63329 -0.38027 -0.30260 -0.29919 -0.24831 -0.22032 -0.19024 -0.18108
 -0.14028 -0.13866 -0.07260 -0.06410 -0.05549 -0.02285  0.01973  0.02371
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63123 -0.34034 -0.27492 -0.26093 -0.25836 -0.23330 -0.20671 -0.20041
 -0.17779 -0.16218 -0.15940 -0.10856 -0.09164 -0.04703 -0.02178  0.00790
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63123 -0.34034 -0.27492 -0.26093 -0.25836 -0.23330 -0.20671 -0.20041
 -0.17779 -0.16218 -0.15940 -0.10856 -0.09164 -0.04703 -0.02178  0.00790
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63329 -0.38027 -0.30260 -0.29919 -0.24831 -0.22032 -0.19024 -0.18108
 -0.14028 -0.13866 -0.07260 -0.06410 -0.05549 -0.02285  0.01973  0.02371
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4071086990270        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4073913548216        25.0000000000000     
 Force on atoms:          22 -TH iterations
     ia=    1   0.0000001508   0.0000000521   0.0499335208
     ia=    2  -0.0000002900  -0.0000000057  -0.0493105928
     ia=    3   0.0000001612  -0.0000001249   0.0035065017
     ia=    4  -0.0000000294  -0.0000000024  -0.0010748565
     ia=    5  -0.0000000044   0.0000001130  -0.0010748594
     ia=    6   0.0000000135   0.0000000277  -0.0014428191
     ia=    7  -0.0000000112  -0.0000000347  -0.0005531144
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.     11:22           TOTAL CPU TIME =   1269.88 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
    11    -27.40710870  0.049934  0.040568

    ATOM              COORDINATES                        FORCES
MD:  11
MD:     1 Cl    0.000016    3.826704    3.878258   0.00000  0.00000  0.04993
MD:     2 Al   -0.000001    3.826702    0.070673  -0.00000 -0.00000 -0.04931
MD:     3 Al    3.826698    0.000004   -0.393573   0.00000 -0.00000  0.00351
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000 -0.00107
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00000  0.00000 -0.00107
MD:     6 Al    0.000000    3.826700   -7.653400   0.00000  0.00000 -0.00144
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00000 -0.00000 -0.00055
GDIIS:F.D.C=    0.000000 ABSF.=    0.070265
GDIIS:  11
GDIIS:   1    0.000006    3.826704    3.917086   -0.000000  0.000000 -0.000000
GDIIS:   2   -0.000000    3.826700    0.073197    0.000000  0.000000 -0.000000
GDIIS:   3    3.826698    0.000003   -0.382979    0.000000  0.000000  0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.040326

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     17.418114579128904040

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:       1270.7930
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-01    2 0.16D-01    3 0.11D-01    4 0.65D-02    5 0.50D-02
Residual:    1 0.98D-03    2 0.18D-02    3 0.14D-02    4 0.75D-03    5 0.61D-03
                      Fermi level = -5.555274282811486E-002
              ........     Total Charge Density =   24.9999999999983     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4087495      -0.2740875D+02
       FREE ENERGY for   1-th iter=  -27.4090321      -0.2740903D+02
        ki=     10.2876365 ha=     43.2329705 xc=     -7.5773733
        lo=    -91.5174388 nl=      0.7473410 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   1    -27.40874947  0.1641E-02  0.6897E-03
FTOT:   1    -27.40903213  0.1641E-02  0.6897E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    1      -27.40874947   0.16408E-02   0.68969E-03    2      6.38
CPU:       1277.1779
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.32D-02    2 0.57D-02    3 0.58D-02    4 0.36D-02    5 0.42D-02
                      Fermi level = -4.225782063209082E-002
              ........     Total Charge Density =   25.0000000000094     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.3932238      -0.2739322D+02
       FREE ENERGY for   2-th iter=  -27.3935058      -0.2739351D+02
        ki=     10.2900719 ha=     42.3942802 xc=     -7.5747298
        lo=    -90.6678249 nl=      0.7468642 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002820
ETOT:   2    -27.39322376  0.1553E-01  0.7898E-03
FTOT:   2    -27.39350581  0.1553E-01  0.7898E-03
     2    1      -27.39322376   0.15526E-01   0.78984E-03    2      3.45
CPU:       1280.6333
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-02    2 0.23D-02    3 0.25D-02    4 0.15D-02    5 0.20D-02
                      Fermi level = -4.178555576902126E-002
              ........     Total Charge Density =   25.0000000000235     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.3858798      -0.2738588D+02
       FREE ENERGY for   3-th iter=  -27.3861613      -0.2738616D+02
        ki=     10.2980291 ha=     42.2330014 xc=     -7.5762726
        lo=    -90.5065532 nl=      0.7478008 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002815
ETOT:   3    -27.38587983  0.7344E-02  0.9875E-03
FTOT:   3    -27.38616130  0.7345E-02  0.9875E-03
     3    2      -27.38587983   0.73439E-02   0.98754E-03    2      3.40
CPU:       1284.0443
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-02    2 0.47D-02    3 0.47D-02    4 0.28D-02    5 0.37D-02
                      Fermi level = -4.551465750546743E-002
              ........     Total Charge Density =   24.9999999999853     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4061120      -0.2740611D+02
       FREE ENERGY for   4-th iter=  -27.4063946      -0.2740639D+02
        ki=     10.2862907 ha=     42.9103239 xc=     -7.5754416
        lo=    -91.1927098 nl=      0.7473102 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002826
ETOT:   4    -27.40611199  0.2023E-01  0.3365E-03
FTOT:   4    -27.40639462  0.2023E-01  0.3365E-03
     4    3      -27.40611199   0.20232E-01   0.33648E-03    2      3.48
CPU:       1287.5278
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-02    2 0.26D-02    3 0.28D-02    4 0.18D-02    5 0.19D-02
                      Fermi level = -4.780177403973783E-002
              ........     Total Charge Density =   25.0000000000338     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4083470      -0.2740835D+02
       FREE ENERGY for   5-th iter=  -27.4086296      -0.2740863D+02
        ki=     10.2802717 ha=     43.1170903 xc=     -7.5745868
        lo=    -91.3954995 nl=      0.7462628 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   5    -27.40834697  0.2235E-02  0.8304E-04
FTOT:   5    -27.40862963  0.2235E-02  0.8304E-04
     5    4      -27.40834697   0.22350E-02   0.83037E-04    3      3.39
CPU:       1290.9258
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.50D-03    2 0.66D-03    3 0.65D-03    4 0.42D-03    5 0.62D-03
                      Fermi level = -4.882259133698763E-002
              ........     Total Charge Density =   24.9999999999994     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4082596      -0.2740826D+02
       FREE ENERGY for   6-th iter=  -27.4085422      -0.2740854D+02
        ki=     10.2813861 ha=     43.0893777 xc=     -7.5748031
        lo=    -91.3688399 nl=      0.7465050 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   6    -27.40825956  0.8741E-04  0.1096E-03
FTOT:   6    -27.40854222  0.8741E-04  0.1096E-03
     6    5      -27.40825956   0.87411E-04   0.10959E-03    2      3.55
CPU:       1294.4790
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.14D-03    2 0.21D-03    3 0.23D-03    4 0.15D-03    5 0.23D-03
                      Fermi level = -4.931613694029218E-002
              ........     Total Charge Density =   24.9999999999447     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4083497      -0.2740835D+02
       FREE ENERGY for   7-th iter=  -27.4086324      -0.2740863D+02
        ki=     10.2809504 ha=     43.1013348 xc=     -7.5747529
        lo=    -91.3805898 nl=      0.7465932 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   7    -27.40834971  0.9015E-04  0.1043E-03
FTOT:   7    -27.40863237  0.9015E-04  0.1043E-03
     7    6      -27.40834971   0.90152E-04   0.10431E-03    2      3.39
CPU:       1297.8778
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.56D-03    2 0.12D-02    3 0.13D-02    4 0.88D-03    5 0.83D-03
                      Fermi level = -5.320585896403027E-002
              ........     Total Charge Density =   25.0000000000331     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4087870      -0.2740879D+02
       FREE ENERGY for   8-th iter=  -27.4090696      -0.2740907D+02
        ki=     10.2814922 ha=     43.2255121 xc=     -7.5752999
        lo=    -91.5057391 nl=      0.7471332 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   8    -27.40878695  0.4372E-03  0.5443E-04
FTOT:   8    -27.40906961  0.4372E-03  0.5443E-04
     8    7      -27.40878695   0.43724E-03   0.54434E-04    3      3.40
CPU:       1301.2892
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.21D-03    2 0.36D-03    3 0.40D-03    4 0.32D-03    5 0.37D-03
                      Fermi level = -5.389859019980159E-002
              ........     Total Charge Density =   24.9999999999242     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4087929      -0.2740879D+02
       FREE ENERGY for   9-th iter=  -27.4090756      -0.2740908D+02
        ki=     10.2801866 ha=     43.2162516 xc=     -7.5750564
        lo=    -91.4953489 nl=      0.7470596 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:   9    -27.40879291  0.5956E-05  0.3137E-04
FTOT:   9    -27.40907557  0.5955E-05  0.3137E-04
     9    8      -27.40879291   0.59561E-05   0.31372E-04    3      3.38
CPU:       1304.6799
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.98D-04    2 0.14D-03    3 0.14D-03    4 0.10D-03    5 0.15D-03
                      Fermi level = -5.429673792366805E-002
              ........     Total Charge Density =   24.9999999999859     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4087899      -0.2740879D+02
       FREE ENERGY for  10-th iter=  -27.4090726      -0.2740907D+02
        ki=     10.2814527 ha=     43.2127124 xc=     -7.5754285
        lo=    -91.4928004 nl=      0.7471593 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  10    -27.40878990  0.3008E-05  0.2627E-04
FTOT:  10    -27.40907256  0.3008E-05  0.2627E-04
    10    9      -27.40878990   0.30075E-05   0.26272E-04    3      3.40
CPU:       1308.0914
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.50D-04    2 0.91D-04    3 0.93D-04    4 0.76D-04    5 0.11D-03
                      Fermi level = -5.481039511467276E-002
              ........     Total Charge Density =   24.9999999999383     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4087948      -0.2740879D+02
       FREE ENERGY for  11-th iter=  -27.4090775      -0.2740908D+02
        ki=     10.2812461 ha=     43.2189326 xc=     -7.5754310
        lo=    -91.4988075 nl=      0.7471504 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  11    -27.40879480  0.4897E-05  0.1824E-04
FTOT:  11    -27.40907746  0.4897E-05  0.1824E-04
    11   10      -27.40879480   0.48974E-05   0.18242E-04    3      3.64
CPU:       1311.7411
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.75D-04    2 0.14D-03    3 0.13D-03    4 0.14D-03    5 0.17D-03
                      Fermi level = -5.571762586309473E-002
              ........     Total Charge Density =   25.0000000000620     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4087995      -0.2740880D+02
       FREE ENERGY for  12-th iter=  -27.4090821      -0.2740908D+02
        ki=     10.2824199 ha=     43.2287060 xc=     -7.5758622
        lo=    -91.5093885 nl=      0.7472109 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  12    -27.40879946  0.4658E-05  0.7938E-05
FTOT:  12    -27.40908211  0.4657E-05  0.7938E-05
    12   11      -27.40879946   0.46579E-05   0.79383E-05    3      3.47
CPU:       1315.2178
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-04    2 0.50D-04    3 0.48D-04    4 0.58D-04    5 0.91D-04
                      Fermi level = -5.601707370339785E-002
              ........     Total Charge Density =   25.0000000000907     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4088011      -0.2740880D+02
       FREE ENERGY for  13-th iter=  -27.4090838      -0.2740908D+02
        ki=     10.2824221 ha=     43.2336861 xc=     -7.5759082
        lo=    -91.5143200 nl=      0.7472043 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  13    -27.40880115  0.1687E-05  0.5366E-05
FTOT:  13    -27.40908380  0.1687E-05  0.5366E-05
    13   12      -27.40880115   0.16871E-05   0.53662E-05    3      3.50
CPU:       1318.7296
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-04    2 0.27D-04    3 0.30D-04    4 0.49D-04    5 0.81D-04
                      Fermi level = -5.600978246110827E-002
              ........     Total Charge Density =   25.0000000000837     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4088023      -0.2740880D+02
       FREE ENERGY for  14-th iter=  -27.4090850      -0.2740908D+02
        ki=     10.2826209 ha=     43.2354820 xc=     -7.5759721
        lo=    -91.5162469 nl=      0.7471992 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  14    -27.40880231  0.1168E-05  0.4114E-05
FTOT:  14    -27.40908497  0.1168E-05  0.4114E-05
    14   13      -27.40880231   0.11676E-05   0.41143E-05    3      3.44
CPU:       1322.1829
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-04    2 0.46D-04    3 0.62D-04    4 0.12D-03    5 0.16D-03
                      Fermi level = -5.619073983339545E-002
              ........     Total Charge Density =   25.0000000000185     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4088038      -0.2740880D+02
       FREE ENERGY for  15-th iter=  -27.4090864      -0.2740909D+02
        ki=     10.2828668 ha=     43.2403984 xc=     -7.5760679
        lo=    -91.5213067 nl=      0.7471909 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  15    -27.40880376  0.1444E-05  0.2785E-05
FTOT:  15    -27.40908641  0.1443E-05  0.2785E-05
    15   14      -27.40880376   0.14436E-05   0.27849E-05    3      3.38
CPU:       1325.5773
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-04    2 0.21D-04    3 0.25D-04    4 0.40D-04    5 0.62D-04
                      Fermi level = -5.621235771579341E-002
              ........     Total Charge Density =   24.9999999999772     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4088038      -0.2740880D+02
       FREE ENERGY for  16-th iter=  -27.4090865      -0.2740909D+02
        ki=     10.2828395 ha=     43.2413487 xc=     -7.5760649
        lo=    -91.5222322 nl=      0.7471905 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  16    -27.40880385  0.9268E-07  0.1375E-05
FTOT:  16    -27.40908651  0.9265E-07  0.1375E-05
    16   15      -27.40880385   0.92675E-07   0.13752E-05    3      3.38
CPU:       1328.9656
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-04    2 0.14D-04    3 0.15D-04    4 0.24D-04    5 0.35D-04
                      Fermi level = -5.623068776895757E-002
              ........     Total Charge Density =   24.9999999999356     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4088039      -0.2740880D+02
       FREE ENERGY for  17-th iter=  -27.4090865      -0.2740909D+02
        ki=     10.2828286 ha=     43.2415399 xc=     -7.5760626
        lo=    -91.5224148 nl=      0.7471905 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  17    -27.40880387  0.1627E-07  0.5215E-06
FTOT:  17    -27.40908652  0.1626E-07  0.5215E-06
    17   16      -27.40880387   0.16275E-07   0.52147E-06    3      3.38
CPU:       1332.3556
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.54D-05    2 0.54D-05    3 0.59D-05    4 0.94D-05    5 0.16D-04
                      Fermi level = -5.623962556053708E-002
              ........     Total Charge Density =   24.9999999999160     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4088039      -0.2740880D+02
       FREE ENERGY for  18-th iter=  -27.4090865      -0.2740909D+02
        ki=     10.2828754 ha=     43.2418324 xc=     -7.5760783
        lo=    -91.5227404 nl=      0.7471924 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  18    -27.40880387  0.5877E-08  0.1521E-06
FTOT:  18    -27.40908653  0.5858E-08  0.1521E-06
    18   17      -27.40880387   0.58768E-08   0.15208E-06    4      3.37
CPU:       1335.7434
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-05    2 0.15D-05    3 0.17D-05    4 0.30D-05    5 0.79D-05
                      Fermi level = -5.623862788382884E-002
              ........     Total Charge Density =   24.9999999999944     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4088039      -0.2740880D+02
       FREE ENERGY for  19-th iter=  -27.4090865      -0.2740909D+02
        ki=     10.2828750 ha=     43.2419367 xc=     -7.5760786
        lo=    -91.5228433 nl=      0.7471917 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  19    -27.40880387  0.7368E-09  0.8336E-07
FTOT:  19    -27.40908653  0.7359E-09  0.8336E-07
    19   18      -27.40880387   0.73675E-09   0.83356E-07    5      3.43
CPU:       1339.1921
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.54D-06    2 0.67D-06    3 0.76D-06    4 0.14D-05    5 0.55D-05
                      Fermi level = -5.623693993430619E-002
              ........     Total Charge Density =   24.9999999999491     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4088039      -0.2740880D+02
       FREE ENERGY for  20-th iter=  -27.4090865      -0.2740909D+02
        ki=     10.2828728 ha=     43.2419205 xc=     -7.5760777
        lo=    -91.5228255 nl=      0.7471916 ew=     17.4181146
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002827
ETOT:  20    -27.40880387  0.7679E-10  0.4489E-07
FTOT:  20    -27.40908653  0.8059E-10  0.4489E-07
    20   19      -27.40880387   0.76788E-10   0.44887E-07    6      3.92
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.40880387 A.U.
                   FREE ENERGY     =         -27.40908653 A.U.
                KINETIC ENERGY     =          10.28287279 A.U.
                HARTREE ENERGY     =          43.24192045 A.U.
                     XC ENERGY     =          -7.57607775 A.U.
                  LOCAL ENERGY     =         -91.52282550 A.U.
               NONLOCAL ENERGY     =           0.74719155 A.U.
                  EWALD ENERGY     =          17.41811458 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028266 A.U.

                                         FERMI ENERGY =      -0.05623694
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63207 -0.42103 -0.33741 -0.25439 -0.19743 -0.19072 -0.17665 -0.16880
 -0.16824 -0.09384 -0.09236 -0.06363 -0.02043 -0.00992  0.02709  0.04209
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63029 -0.38075 -0.30272 -0.29960 -0.24712 -0.21931 -0.18943 -0.17886
 -0.14077 -0.13918 -0.07353 -0.06460 -0.05624 -0.02387  0.01906  0.02318
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63029 -0.38075 -0.30272 -0.29960 -0.24712 -0.21931 -0.18943 -0.17886
 -0.14077 -0.13918 -0.07353 -0.06460 -0.05624 -0.02387  0.01906  0.02318
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63207 -0.42103 -0.33741 -0.25439 -0.19743 -0.19072 -0.17665 -0.16880
 -0.16824 -0.09384 -0.09236 -0.06363 -0.02043 -0.00992  0.02709  0.04209
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63029 -0.38075 -0.30272 -0.29960 -0.24712 -0.21931 -0.18943 -0.17886
 -0.14077 -0.13918 -0.07353 -0.06460 -0.05624 -0.02387  0.01906  0.02318
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62822 -0.34077 -0.27415 -0.26132 -0.25862 -0.23240 -0.20497 -0.19875
 -0.17823 -0.16270 -0.15963 -0.10936 -0.09234 -0.04793 -0.02282  0.00687
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.62822 -0.34077 -0.27415 -0.26132 -0.25862 -0.23240 -0.20497 -0.19875
 -0.17823 -0.16270 -0.15963 -0.10936 -0.09234 -0.04793 -0.02282  0.00687
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63029 -0.38075 -0.30272 -0.29960 -0.24712 -0.21931 -0.18943 -0.17886
 -0.14077 -0.13918 -0.07353 -0.06460 -0.05624 -0.02387  0.01906  0.02318
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  0.50000  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4088038726890        25.0000000000002     
   FTOT(Q) + SM_energy =  -27.4090865281165        25.0000000000002     
 Force on atoms:          20 -TH iterations
     ia=    1   0.0000000595   0.0000000367   0.0415148935
     ia=    2  -0.0000001031  -0.0000000280  -0.0413609997
     ia=    3   0.0000001066  -0.0000000929   0.0033835879
     ia=    4  -0.0000000491  -0.0000000002  -0.0008878583
     ia=    5   0.0000000030   0.0000000865  -0.0008878555
     ia=    6  -0.0000000080   0.0000000295  -0.0013211713
     ia=    7   0.0000000063  -0.0000000328  -0.0004676111
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.     12:20           TOTAL CPU TIME =   1343.11 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
    12    -27.40880387  0.041515  0.033890

    ATOM              COORDINATES                        FORCES
MD:  12
MD:     1 Cl    0.000006    3.826704    3.917086   0.00000  0.00000  0.04151
MD:     2 Al   -0.000000    3.826700    0.073197  -0.00000 -0.00000 -0.04136
MD:     3 Al    3.826698    0.000003   -0.382979   0.00000 -0.00000  0.00338
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000 -0.00089
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000 -0.00089
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00132
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000 -0.00000 -0.00047
GDIIS:F.D.C=    0.000000 ABSF.=    0.058700
GDIIS:  12
GDIIS:   1   -0.000010    3.826703    4.070251   -0.000000 -0.000000 -0.000000
GDIIS:   2    0.000000    3.826699   -0.033814    0.000000  0.000000 -0.000000
GDIIS:   3    3.826699    0.000000   -0.228932    0.000000  0.000000  0.000000
GDIIS:   4    0.000000    0.000000   -3.826700    0.000000  0.000000  0.000000
GDIIS:   5    3.826700    3.826700   -3.826700    0.000000  0.000000  0.000000
GDIIS:   6    0.000000    3.826700   -7.653400    0.000000  0.000000  0.000000
GDIIS:   7    3.826700    0.000000   -7.653400    0.000000  0.000000  0.000000
GDIIS:Step, OutOfPlane, InPlane =      0.0000D+00    0.242160

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     16.267608582143122220

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n =           0 Dopping =  0.000000000000000E+000
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:       1344.0051
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-01    2 0.62D-01    3 0.51D-01    4 0.38D-01    5 0.29D-01
Residual:    1 0.51D-02    2 0.96D-02    3 0.92D-02    4 0.45D-02    5 0.40D-02
                      Fermi level = -5.752762545303637E-002
              ........     Total Charge Density =   24.9999999999820     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4122439      -0.2741224D+02
       FREE ENERGY for   1-th iter=  -27.4125250      -0.2741252D+02
        ki=     10.2221878 ha=     42.0984211 xc=     -7.5527668
        lo=    -89.2060937 nl=      0.7583991 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002811
ETOT:   1    -27.41224386  0.3440E-02  0.2883E-02
FTOT:   1    -27.41252497  0.3438E-02  0.2883E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   19      -27.41224386   0.34400E-02   0.28831E-02    1      5.92
CPU:       1349.9440
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-01    2 0.24D-01    3 0.20D-01    4 0.13D-01    5 0.15D-01
                      Fermi level = -6.099456108689508E-003
              ........     Total Charge Density =   24.9999999999834     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.1316295      -0.2713163D+02
       FREE ENERGY for   2-th iter=  -27.1320439      -0.2713204D+02
        ki=     10.2113342 ha=     38.4617634 xc=     -7.5312182
        lo=    -85.3021013 nl=      0.7609838 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0004144
ETOT:   2    -27.13162951  0.2806E+00  0.3222E-02
FTOT:   2    -27.13204391  0.2805E+00  0.3222E-02
     2    1      -27.13162951   0.28061E+00   0.32221E-02    0      3.48
CPU:       1353.4340
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.54D-02    2 0.98D-02    3 0.71D-02    4 0.52D-02    5 0.83D-02
                      Fermi level = -4.472802762231124E-003
              ........     Total Charge Density =   25.0000000000553     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.0138401      -0.2701384D+02
       FREE ENERGY for   3-th iter=  -27.0139226      -0.2701392D+02
        ki=     10.2263086 ha=     37.7584255 xc=     -7.5306596
        lo=    -84.5003497 nl=      0.7648264 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000825
ETOT:   3    -27.01384011  0.1178E+00  0.3916E-02
FTOT:   3    -27.01392259  0.1181E+00  0.3916E-02
     3    2      -27.01384011   0.11779E+00   0.39159E-02    0      3.76
CPU:       1357.2036
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-01    2 0.19D-01    3 0.17D-01    4 0.12D-01    5 0.15D-01
                      Fermi level = -1.652375057413033E-002
              ........     Total Charge Density =   24.9999999999544     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3343963      -0.2733440D+02
       FREE ENERGY for   4-th iter=  -27.3346470      -0.2733465D+02
        ki=     10.1695152 ha=     40.4838269 xc=     -7.5258575
        lo=    -87.4894618 nl=      0.7599722 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002507
ETOT:   4    -27.33439629  0.3206E+00  0.1537E-02
FTOT:   4    -27.33464697  0.3207E+00  0.1537E-02
     4    3      -27.33439629   0.32056E+00   0.15371E-02    0      3.50
CPU:       1360.7089
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-02    2 0.80D-02    3 0.96D-02    4 0.76D-02    5 0.86D-02
                      Fermi level = -2.664500289289360E-002
              ........     Total Charge Density =   25.0000000000149     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4046714      -0.2740467D+02
       FREE ENERGY for   5-th iter=  -27.4049502      -0.2740495D+02
        ki=     10.1968311 ha=     41.7003832 xc=     -7.5409436
        lo=    -88.7834701 nl=      0.7549194 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002788
ETOT:   5    -27.40467144  0.7028E-01  0.6168E-03
FTOT:   5    -27.40495020  0.7030E-01  0.6168E-03
     5    4      -27.40467144   0.70275E-01   0.61682E-03    2      3.49
CPU:       1364.2031
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-02    2 0.23D-02    3 0.23D-02    4 0.27D-02    5 0.31D-02
                      Fermi level = -3.246278802859894E-002
              ........     Total Charge Density =   25.0000000000668     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4057612      -0.2740576D+02
       FREE ENERGY for   6-th iter=  -27.4060065      -0.2740601D+02
        ki=     10.1695815 ha=     41.5357469 xc=     -7.5336949
        lo=    -88.6001496 nl=      0.7551463 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002452
ETOT:   6    -27.40576124  0.1090E-02  0.3317E-03
FTOT:   6    -27.40600646  0.1056E-02  0.3317E-03
     6    5      -27.40576124   0.10898E-02   0.33165E-03    2      3.45
CPU:       1367.6620
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.95D-03    2 0.11D-02    3 0.12D-02    4 0.11D-02    5 0.16D-02
                      Fermi level = -3.728456171204302E-002
              ........     Total Charge Density =   25.0000000000420     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4076892      -0.2740769D+02
       FREE ENERGY for   7-th iter=  -27.4079335      -0.2740793D+02
        ki=     10.1807509 ha=     41.5889794 xc=     -7.5373842
        lo=    -88.6640539 nl=      0.7564100 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002443
ETOT:   7    -27.40768921  0.1928E-02  0.3174E-03
FTOT:   7    -27.40793352  0.1927E-02  0.3174E-03
     7    6      -27.40768921   0.19280E-02   0.31737E-03    2      3.53
CPU:       1371.1985
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-03    2 0.18D-02    3 0.23D-02    4 0.19D-02    5 0.20D-02
                      Fermi level = -4.569648458542318E-002
              ........     Total Charge Density =   25.0000000000185     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4121968      -0.2741220D+02
       FREE ENERGY for   8-th iter=  -27.4124745      -0.2741247D+02
        ki=     10.1724299 ha=     41.8195138 xc=     -7.5360209
        lo=    -88.8926917 nl=      0.7569636 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002777
ETOT:   8    -27.41219678  0.4508E-02  0.1999E-03
FTOT:   8    -27.41247450  0.4541E-02  0.1999E-03
     8    7      -27.41219678   0.45076E-02   0.19993E-03    2      3.47
CPU:       1374.6802
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.87D-03    2 0.13D-02    3 0.18D-02    4 0.17D-02    5 0.18D-02
                      Fermi level = -5.255784850609575E-002
              ........     Total Charge Density =   24.9999999999318     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4135884      -0.2741359D+02
       FREE ENERGY for   9-th iter=  -27.4138708      -0.2741387D+02
        ki=     10.1939736 ha=     42.0103113 xc=     -7.5433716
        lo=    -89.1004162 nl=      0.7583059 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:   9    -27.41358836  0.1392E-02  0.1283E-03
FTOT:   9    -27.41387079  0.1396E-02  0.1283E-03
     9    8      -27.41358836   0.13916E-02   0.12828E-03    2      3.52
CPU:       1378.2056
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.25D-03    2 0.55D-03    3 0.71D-03    4 0.68D-03    5 0.91D-03
                      Fermi level = -5.432481190574072E-002
              ........     Total Charge Density =   25.0000000000216     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4136702      -0.2741367D+02
       FREE ENERGY for  10-th iter=  -27.4139527      -0.2741395D+02
        ki=     10.1879814 ha=     42.0244117 xc=     -7.5418858
        lo=    -89.1098246 nl=      0.7580384 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002824
ETOT:  10    -27.41367024  0.8188E-04  0.8461E-04
FTOT:  10    -27.41395266  0.8187E-04  0.8461E-04
    10    9      -27.41367024   0.81883E-04   0.84613E-04    3      3.55
CPU:       1381.7644
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.32D-03    2 0.43D-03    3 0.49D-03    4 0.46D-03    5 0.58D-03
                      Fermi level = -5.740993899947491E-002
              ........     Total Charge Density =   24.9999999999729     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4136915      -0.2741369D+02
       FREE ENERGY for  11-th iter=  -27.4139739      -0.2741397D+02
        ki=     10.1969842 ha=     42.0407508 xc=     -7.5447671
        lo=    -89.1327101 nl=      0.7584421 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  11    -27.41369153  0.2129E-04  0.7527E-04
FTOT:  11    -27.41397387  0.2121E-04  0.7527E-04
    11   10      -27.41369153   0.21290E-04   0.75267E-04    3      3.46
CPU:       1385.2371
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.37D-03    3 0.44D-03    4 0.48D-03    5 0.61D-03
                      Fermi level = -6.069273368565958E-002
              ........     Total Charge Density =   25.0000000000154     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4137757      -0.2741378D+02
       FREE ENERGY for  12-th iter=  -27.4140579      -0.2741406D+02
        ki=     10.1977322 ha=     42.0859645 xc=     -7.5454296
        lo=    -89.1781966 nl=      0.7585452 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  12    -27.41377569  0.8415E-04  0.4855E-04
FTOT:  12    -27.41405793  0.8405E-04  0.4855E-04
    12   11      -27.41377569   0.84153E-04   0.48545E-04    3      3.42
CPU:       1388.6689
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-03    2 0.24D-03    3 0.27D-03    4 0.22D-03    5 0.33D-03
                      Fermi level = -6.038497389365127E-002
              ........     Total Charge Density =   25.0000000000990     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4138056      -0.2741381D+02
       FREE ENERGY for  13-th iter=  -27.4140878      -0.2741409D+02
        ki=     10.1966339 ha=     42.0991812 xc=     -7.5451849
        lo=    -89.1904369 nl=      0.7583925 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002823
ETOT:  13    -27.41380557  0.2988E-04  0.2440E-04
FTOT:  13    -27.41408783  0.2990E-04  0.2440E-04
    13   12      -27.41380557   0.29882E-04   0.24405E-04    3      3.47
CPU:       1392.1475
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.54D-04    2 0.10D-03    3 0.12D-03    4 0.13D-03    5 0.23D-03
                      Fermi level = -6.056896274964439E-002
              ........     Total Charge Density =   25.0000000000256     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4138208      -0.2741382D+02
       FREE ENERGY for  14-th iter=  -27.4141030      -0.2741410D+02
        ki=     10.1973188 ha=     42.1067354 xc=     -7.5454711
        lo=    -89.1983539 nl=      0.7583415 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  14    -27.41382078  0.1521E-04  0.1826E-04
FTOT:  14    -27.41410303  0.1520E-04  0.1826E-04
    14   13      -27.41382078   0.15215E-04   0.18255E-04    3      3.43
CPU:       1395.5929
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.63D-04    2 0.13D-03    3 0.17D-03    4 0.27D-03    5 0.35D-03
                      Fermi level = -6.122580189344960E-002
              ........     Total Charge Density =   25.0000000000147     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4138416      -0.2741384D+02
       FREE ENERGY for  15-th iter=  -27.4141238      -0.2741412D+02
        ki=     10.1989487 ha=     42.1304166 xc=     -7.5460994
        lo=    -89.2230524 nl=      0.7583364 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  15    -27.41384160  0.2082E-04  0.1348E-04
FTOT:  15    -27.41412382  0.2079E-04  0.1348E-04
    15   14      -27.41384160   0.20819E-04   0.13484E-04    3      3.57
CPU:       1399.1796
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.34D-04    2 0.64D-04    3 0.90D-04    4 0.17D-03    5 0.26D-03
                      Fermi level = -6.129946101242845E-002
              ........     Total Charge Density =   25.0000000000298     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4138439      -0.2741384D+02
       FREE ENERGY for  16-th iter=  -27.4141261      -0.2741413D+02
        ki=     10.1984950 ha=     42.1323621 xc=     -7.5459623
        lo=    -89.2246664 nl=      0.7583191 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  16    -27.41384386  0.2262E-05  0.6888E-05
FTOT:  16    -27.41412608  0.2256E-05  0.6888E-05
    16   15      -27.41384386   0.22622E-05   0.68884E-05    3      3.41
CPU:       1402.6052
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-04    2 0.52D-04    3 0.66D-04    4 0.11D-03    5 0.16D-03
                      Fermi level = -6.140113222962203E-002
              ........     Total Charge Density =   24.9999999999525     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4138448      -0.2741384D+02
       FREE ENERGY for  17-th iter=  -27.4141270      -0.2741413D+02
        ki=     10.1986531 ha=     42.1364647 xc=     -7.5460273
        lo=    -89.2288596 nl=      0.7583157 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  17    -27.41384479  0.9277E-06  0.1883E-05
FTOT:  17    -27.41412699  0.9172E-06  0.1883E-05
    17   16      -27.41384479   0.92774E-06   0.18826E-05    3      3.58
CPU:       1406.1945
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-04    2 0.21D-04    3 0.28D-04    4 0.45D-04    5 0.11D-03
                      Fermi level = -6.142528110685169E-002
              ........     Total Charge Density =   24.9999999999254     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4138449      -0.2741384D+02
       FREE ENERGY for  18-th iter=  -27.4141271      -0.2741413D+02
        ki=     10.1987255 ha=     42.1380241 xc=     -7.5460555
        lo=    -89.2304648 nl=      0.7583173 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  18    -27.41384492  0.1305E-06  0.8229E-06
FTOT:  18    -27.41412712  0.1297E-06  0.8229E-06
    18   17      -27.41384492   0.13052E-06   0.82290E-06    3      3.57
CPU:       1409.7755
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-05    2 0.12D-04    3 0.14D-04    4 0.22D-04    5 0.71D-04
                      Fermi level = -6.142553368360320E-002
              ........     Total Charge Density =   24.9999999999303     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4138449      -0.2741384D+02
       FREE ENERGY for  19-th iter=  -27.4141271      -0.2741413D+02
        ki=     10.1987223 ha=     42.1380213 xc=     -7.5460533
        lo=    -89.2304621 nl=      0.7583183 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  19    -27.41384495  0.2430E-07  0.4083E-06
FTOT:  19    -27.41412715  0.2412E-07  0.4083E-06
    19   18      -27.41384495   0.24298E-07   0.40833E-06    3      3.83
CPU:       1413.6221
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-05    2 0.62D-05    3 0.78D-05    4 0.10D-04    5 0.60D-04
                      Fermi level = -6.142747104048464E-002
              ........     Total Charge Density =   24.9999999999728     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4138450      -0.2741384D+02
       FREE ENERGY for  20-th iter=  -27.4141272      -0.2741413D+02
        ki=     10.1987200 ha=     42.1380369 xc=     -7.5460532
        lo=    -89.2304756 nl=      0.7583184 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  20    -27.41384495  0.5711E-08  0.1132E-06
FTOT:  20    -27.41412715  0.5331E-08  0.1132E-06
    20   19      -27.41384495   0.57107E-08   0.11317E-06    4      3.63
CPU:       1417.2637
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-06    2 0.12D-05    3 0.15D-05    4 0.28D-05    5 0.40D-04
                      Fermi level = -6.142685437299765E-002
              ........     Total Charge Density =   24.9999999999850     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4138450      -0.2741384D+02
       FREE ENERGY for  21-th iter=  -27.4141272      -0.2741413D+02
        ki=     10.1987262 ha=     42.1381076 xc=     -7.5460553
        lo=    -89.2305504 nl=      0.7583183 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  21    -27.41384495  0.2979E-09  0.6211E-07
FTOT:  21    -27.41412715  0.4913E-09  0.6211E-07
    21   20      -27.41384495   0.29792E-09   0.62105E-07    5      3.62
CPU:       1420.8910
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-06    2 0.57D-06    3 0.66D-06    4 0.12D-05    5 0.39D-04
                      Fermi level = -6.142682244396734E-002
              ........     Total Charge Density =   25.0000000000822     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4138450      -0.2741384D+02
       FREE ENERGY for  22-th iter=  -27.4141272      -0.2741413D+02
        ki=     10.1987256 ha=     42.1381363 xc=     -7.5460553
        lo=    -89.2305785 nl=      0.7583183 ew=     16.2676086
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002822
ETOT:  22    -27.41384495  0.9597E-10  0.3543E-07
FTOT:  22    -27.41412715  0.7861E-10  0.3543E-07
    22    1      -27.41384495   0.95966E-10   0.35428E-07    6      3.72
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41384495 A.U.
                   FREE ENERGY     =         -27.41412715 A.U.
                KINETIC ENERGY     =          10.19872560 A.U.
                HARTREE ENERGY     =          42.13813630 A.U.
                     XC ENERGY     =          -7.54605525 A.U.
                  LOCAL ENERGY     =         -89.23057853 A.U.
               NONLOCAL ENERGY     =           0.75831835 A.U.
                  EWALD ENERGY     =          16.26760858 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =          -0.00028220 A.U.

                                         FERMI ENERGY =      -0.06142682
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61417 -0.42451 -0.34117 -0.24539 -0.19508 -0.18703 -0.17611 -0.16169
 -0.16084 -0.09806 -0.09714 -0.06738 -0.02365 -0.01329  0.02103  0.03697
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00011  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61417 -0.42451 -0.34117 -0.24539 -0.19508 -0.18703 -0.17611 -0.16169
 -0.16084 -0.09806 -0.09714 -0.06738 -0.02365 -0.01329  0.02103  0.03697
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00011  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61018 -0.34386 -0.27183 -0.26397 -0.26126 -0.22519 -0.19693 -0.19041
 -0.18028 -0.16528 -0.15916 -0.11278 -0.09738 -0.05232 -0.02822  0.00131
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61018 -0.34386 -0.27183 -0.26397 -0.26126 -0.22519 -0.19693 -0.19041
 -0.18028 -0.16528 -0.15916 -0.11278 -0.09738 -0.05232 -0.02822  0.00131
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8  NGP=      1949  K=(  0.71835  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4138449525955        24.9999999999999     
   FTOT(Q) + SM_energy =  -27.4141271533851        24.9999999999999     
 Force on atoms:          22 -TH iterations
     ia=    1   0.0000000312   0.0000000137  -0.0003037039
     ia=    2   0.0000000313  -0.0000000077   0.0002874694
     ia=    3  -0.0000000084   0.0000000034   0.0000672632
     ia=    4  -0.0000000409  -0.0000000040   0.0005039588
     ia=    5   0.0000000081   0.0000000129   0.0005039527
     ia=    6  -0.0000000335   0.0000000116  -0.0013909398
     ia=    7   0.0000000327  -0.0000000133   0.0003563003
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.     13:22           TOTAL CPU TIME =   1424.62 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
    13    -27.41384495  0.000304  0.000245

    ATOM              COORDINATES                        FORCES
MD:  13
MD:     1 Cl   -0.000010    3.826703    4.070251   0.00000  0.00000 -0.00030
MD:     2 Al    0.000000    3.826699   -0.033814   0.00000 -0.00000  0.00029
MD:     3 Al    3.826699    0.000000   -0.228932  -0.00000  0.00000  0.00007
MD:     4 Al    0.000000    0.000000   -3.826700  -0.00000 -0.00000  0.00050
MD:     5 Al    3.826700    3.826700   -3.826700   0.00000  0.00000  0.00050
MD:     6 Al    0.000000    3.826700   -7.653400  -0.00000  0.00000 -0.00139
MD:     7 Al    3.826700    0.000000   -7.653400   0.00000 -0.00000  0.00036
  out of Atom loop 
DPLFld:    -20.41085031     57.67989399   V/nm 
CHGPRO:      0.0000      0.0236129121     -0.5163436329     -0.1943640201
CHGPRO:      0.3189      0.0222161223     -0.5034120976     -0.1860985989
CHGPRO:      0.6378      0.0209640457     -0.4817558321     -0.1664319090
CHGPRO:      0.9567      0.0201127119     -0.4483819443     -0.1385318532
CHGPRO:      1.2756      0.0199728253     -0.4038863332     -0.1033499999
CHGPRO:      1.5945      0.0207746313     -0.3488293911     -0.0591230286
CHGPRO:      1.9134      0.0224946929     -0.2933906664     -0.0142094301
CHGPRO:      2.2322      0.0248551060     -0.2571070041      0.0157691081
CHGPRO:      2.5511      0.0275513882     -0.2534656830      0.0204960476
CHGPRO:      2.8700      0.0304072481     -0.2846560588     -0.0043809033
CHGPRO:      3.1889      0.0332195209     -0.3317185153     -0.0444237021
CHGPRO:      3.5078      0.0355399584     -0.3696385697     -0.0777652914
CHGPRO:      3.8267      0.0367564140     -0.3884596976     -0.0968232584
CHGPRO:      4.1456      0.0364072620     -0.3860717449     -0.0971141188
CHGPRO:      4.4645      0.0344110529     -0.3605271072     -0.0764256545
CHGPRO:      4.7834      0.0310753046     -0.3109071961     -0.0389998813
CHGPRO:      5.1023      0.0269108210     -0.2398329175      0.0128721909
CHGPRO:      5.4212      0.0223550357     -0.1600711588      0.0674626231
CHGPRO:      5.7401      0.0176510683     -0.0937327042      0.1055672196
CHGPRO:      6.0589      0.0130148386     -0.0462397360      0.1257908214
CHGPRO:      6.3778      0.0088203158     -0.0119552263      0.1366212613
CHGPRO:      6.6967      0.0054858220      0.0130652207      0.1420943689
CHGPRO:      7.0156      0.0031918384      0.0314984756      0.1446874095
CHGPRO:      7.3345      0.0017953386      0.0450138265      0.1455834120
CHGPRO:      7.6534      0.0010024647      0.0560363429      0.1456177968
CHGPRO:      7.9723      0.0005596442      0.0663548714      0.1451136081
CHGPRO:      8.2912      0.0003115850      0.0753971355      0.1443566136
CHGPRO:      8.6101      0.0001735980      0.0828674659      0.1434098491
CHGPRO:      8.9290      0.0000977009      0.0897740578      0.1423951417
CHGPRO:      9.2479      0.0000556413      0.0962789615      0.1413074384
CHGPRO:      9.5668      0.0000317705      0.1016666360      0.1402095190
CHGPRO:      9.8856      0.0000181014      0.1062595527      0.1390764615
CHGPRO:     10.2045      0.0000103948      0.1101061444      0.1379491324
CHGPRO:     10.5234      0.0000060930      0.1131958274      0.1368010160
CHGPRO:     10.8423      0.0000036281      0.1153970176      0.1356632327
CHGPRO:     11.1612      0.0000021715      0.1171632156      0.1345105776
CHGPRO:     11.4801      0.0000013316      0.1179819120      0.1333684556
CHGPRO:     11.7990      0.0000008867      0.1190860313      0.1322142829
CHGPRO:     12.1179      0.0000006805      0.1198421247      0.1310700015
CHGPRO:     12.4368      0.0000006196      0.1186873874      0.1299154322
CHGPRO:     12.7557      0.0000006802      0.1157488676      0.1287697247
CHGPRO:     13.0746      0.0000008838      0.1134123026      0.1276147242
CHGPRO:     13.3935      0.0000012695      0.1106732152      0.1264673503
CHGPRO:     13.7123      0.0000018952      0.1074032958      0.1253111617
CHGPRO:     14.0312      0.0000028672      0.1036971177      0.1241610616
CHGPRO:     14.3501      0.0000043785      0.0994623302      0.1230017673
CHGPRO:     14.6690      0.0000067392      0.0949941563      0.1218459395
CHGPRO:     14.9879      0.0000103962      0.0900788395      0.1206786308
CHGPRO:     15.3068      0.0000159953      0.0845987623      0.1195096915
CHGPRO:     15.6257      0.0000245463      0.0786208801      0.1183231535
CHGPRO:     15.9446      0.0000376813      0.0725546577      0.1171239491
CHGPRO:     16.2635      0.0000579322      0.0663707263      0.1158912302
CHGPRO:     16.5824      0.0000890300      0.0595200317      0.1146198958
CHGPRO:     16.9013      0.0001364980      0.0518822055      0.1132770847
CHGPRO:     17.2202      0.0002087974      0.0442964081      0.1118367726
CHGPRO:     17.5390      0.0003189877      0.0370795346      0.1102354507
CHGPRO:     17.8579      0.0004864600      0.0288009861      0.1083965901
CHGPRO:     18.1768      0.0007383631      0.0180991462      0.1061833467
CHGPRO:     18.4957      0.0011112631      0.0047264709      0.1034077761
CHGPRO:     18.8146      0.0016533392     -0.0119482629      0.0997669536
CHGPRO:     19.1335      0.0024246112     -0.0339167693      0.0948153354
CHGPRO:     19.4524      0.0034889751     -0.0624113875      0.0878677839
CHGPRO:     19.7713      0.0048925991     -0.0966433116      0.0779318887
CHGPRO:     20.0902      0.0066350385     -0.1367320481      0.0635809763
CHGPRO:     20.4091      0.0086547357     -0.1843747237      0.0428570655
CHGPRO:     20.7280      0.0108464305     -0.2410614634      0.0130603908
CHGPRO:     21.0469      0.0130992439     -0.3062497447     -0.0280117088
CHGPRO:     21.3657      0.0153243646     -0.3702198419     -0.0729199382
CHGPRO:     21.6846      0.0174574968     -0.4220459437     -0.1098746944
CHGPRO:     22.0035      0.0194472293     -0.4615144374     -0.1388819436
CHGPRO:     22.3224      0.0212439508     -0.4887464295     -0.1634365875
CHGPRO:     22.6413      0.0227987817     -0.5044544478     -0.1804331782
CHGPRO:     22.9602      0.0240802954     -0.5117275558     -0.1866724518
CHGPRO:     23.2791      0.0250987663     -0.5121494117     -0.1819659337
CHGPRO:     23.5980      0.0259047332     -0.5073891938     -0.1685383676
CHGPRO:     23.9169      0.0265488790     -0.4989004570     -0.1519791978
CHGPRO:     24.2358      0.0270406629     -0.4885472926     -0.1383590681
CHGPRO:     24.5547      0.0273492156     -0.4793208971     -0.1278383429
CHGPRO:     24.8735      0.0274420360     -0.4755169422     -0.1233459403
CHGPRO:     25.1924      0.0273248967     -0.4810141145     -0.1295202616
CHGPRO:     25.5113      0.0270587361     -0.4919225958     -0.1417591022
CHGPRO:     25.8302      0.0267474553     -0.5040308461     -0.1570994706
CHGPRO:     26.1491      0.0264993558     -0.5139335091     -0.1752658132
CHGPRO:     26.4680      0.0263855766     -0.5200744891     -0.1901126940
CHGPRO:     26.7869      0.0264312246     -0.5227566004     -0.1962074096
CHGPRO:     27.1058      0.0266395131     -0.5221406757     -0.1920269240
CHGPRO:     27.4247      0.0270051070     -0.5186027531     -0.1792121705
CHGPRO:     27.7436      0.0274927071     -0.5123236851     -0.1634165428
CHGPRO:     28.0625      0.0280141477     -0.5048725013     -0.1510679384
CHGPRO:     28.3814      0.0284418852     -0.4995827681     -0.1428626460
CHGPRO:     28.7003      0.0286487797     -0.4972219723     -0.1386654715
CHGPRO:     29.0191      0.0285429117     -0.4990351143     -0.1402933599
CHGPRO:     29.3380      0.0280865052     -0.5050235522     -0.1479062326
CHGPRO:     29.6569      0.0272991894     -0.5129387640     -0.1615547767
CHGPRO:     29.9758      0.0262417587     -0.5193114908     -0.1782661324
CHGPRO:     30.2947      0.0249880440     -0.5217742858     -0.1909227683
DPL :
DPL2: Minimum Charge Density in the Vacuum 
DPL2:CHG_MIN1:     12.43677500      0.6196D-06
DPL2:CHG_MIN2:     12.75566667      0.6802D-06
DPL2:CHG_MIN3:     12.11788333      0.6805D-06
DPL :
 *I* wavefunction data written in zaj.data
 *I* writing eko_l
   
                        <<< THE EIGEN VALUES >>> 
 NKP=    1    K=(     0.1026208     0.1026208     0.0000000)
 -0.61417 -0.42451 -0.34117 -0.24539 -0.19508 -0.18703 -0.17611 -0.16169
 -0.16084 -0.09806 -0.09714 -0.06738 -0.02365 -0.01329  0.02103  0.03697
 NKP=    2    K=(     0.3078625     0.1026208     0.0000000)
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
 NKP=    3    K=(     0.5131041     0.1026208     0.0000000)
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
 NKP=    4    K=(     0.7183457     0.1026208     0.0000000)
 -0.61417 -0.42451 -0.34117 -0.24539 -0.19508 -0.18703 -0.17611 -0.16169
 -0.16084 -0.09806 -0.09714 -0.06738 -0.02365 -0.01329  0.02103  0.03697
 NKP=    5    K=(     0.1026208     0.3078625     0.0000000)
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
 NKP=    6    K=(     0.3078625     0.3078625     0.0000000)
 -0.61018 -0.34386 -0.27183 -0.26397 -0.26126 -0.22519 -0.19693 -0.19041
 -0.18028 -0.16528 -0.15916 -0.11278 -0.09738 -0.05232 -0.02822  0.00131
 NKP=    7    K=(     0.5131041     0.3078625     0.0000000)
 -0.61018 -0.34386 -0.27183 -0.26397 -0.26126 -0.22519 -0.19693 -0.19041
 -0.18028 -0.16528 -0.15916 -0.11278 -0.09738 -0.05232 -0.02822  0.00131
 NKP=    8    K=(     0.7183457     0.3078625     0.0000000)
 -0.61231 -0.38406 -0.30490 -0.30254 -0.23968 -0.21533 -0.18311 -0.16637
 -0.14260 -0.14088 -0.07832 -0.06798 -0.06143 -0.02902  0.01432  0.01950
   
                           <<< THE OCCUP_L >>> 
 NKP=    1    K=(     0.1026208     0.1026208     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00011  0.00000  0.00000  0.00000  0.00000
 NKP=    2    K=(     0.3078625     0.1026208     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 NKP=    3    K=(     0.5131041     0.1026208     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 NKP=    4    K=(     0.7183457     0.1026208     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00011  0.00000  0.00000  0.00000  0.00000
 NKP=    5    K=(     0.1026208     0.3078625     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000
 NKP=    6    K=(     0.3078625     0.3078625     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7    K=(     0.5131041     0.3078625     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    8    K=(     0.7183457     0.3078625     0.0000000)
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00002  0.49993  0.00000  0.00000  0.00000

 *I* writing fsr_l, fsi_l
 *I* potential data written in potential.data 
           <<<  Atomic Charge >>>
 ia: ispin: rd: d_rd:  Charge
    1 1 2.20 0.20    5.067518  5.668704  6.152979
    2 1 2.60 0.10    1.849456  2.099702  2.370752
    3 1 2.60 0.10    1.730501  1.927755  2.133454
    4 1 2.60 0.10    1.826318  2.056189  2.300642
    5 1 2.60 0.10    1.826318  2.056189  2.300642
    6 1 2.60 0.10    1.685233  1.877146  2.077201
    7 1 2.60 0.10    1.656473  1.845193  2.042123

 ***********************************************************************
 *                                                                     *
 *                               TIMING                                *
 *                                                                     *
 ***********************************************************************
      SUBROUTINE        CALLS        TOTAL CPU TIME           <CPU TIME>
              main_00            1             1425.3817            1425.3817
              main_04            1             1401.9049            1401.9049
               scf_00           13             1395.6495             107.3577
               scf_03          279             1037.7883               3.7197
            scf_03_01          279             1037.7859               3.7197
               WF_Dav          292             1037.7830               3.5541
             dav_hphi         7008              724.1391               0.1033
              fftw3c3       260539              656.8889               0.0025
               swffft       147840              397.1471               0.0027
         xc_gga_chg_0          558              234.4167               0.4201
               scf_04          266              174.6375               0.6565
               scf_02          279              164.7666               0.5906
            scf_02_01          279              160.8786               0.5766
            scf_04_02          279              103.2978               0.3702
               Chgfft          279              103.2872               0.3702
                  FFT         6028               90.1733               0.0150
            fftw3_mpi         6028               87.5786               0.0145
           dav_nonloc         7008               76.2057               0.0109
            scf_04_06          279               74.3067               0.2663
              dav_hij         7008               72.4973               0.0103
            dav_mgs_1         4776               66.3099               0.0139
           dav_sumset         4672               55.5112               0.0119
       xc_1st_grad_ch         1674               35.7468               0.0214
         dav_residual         4672               34.8844               0.0075
              main_01            1               23.1744              23.1744
         diagonalize2         7008               20.7656               0.0030
      dav_refresh_phi         2336               18.5603               0.0079
           main_01_15            1               12.3368              12.3368
                Pspot            1               12.3365              12.3365
              xc_chgq          558               12.2760               0.0220
           main_01_25            1               10.2274              10.2274
                Kbint            1               10.2221              10.2221
       dav_g2band_phi         7112                8.5413               0.0012
      dav_band2g_hphi         7008                8.3310               0.0012
                psloc            2                6.5382               3.2691
         my_allreduce        22536                6.4634               0.0003
               scf_05           13                6.3386               0.4876
           xc_vxc_r2g          292                6.0623               0.0208
          ft_atom_chg           26                4.7325               0.1820
            scf_04_04          279                4.3528               0.0156
          fdchgq0_fft          279                4.3434               0.0156
                Force           13                3.8492               0.2961
            scf_02_02          279                3.8310               0.0137
                fd_vq          279                3.8183               0.0137
             fftw3c3p          639                3.7626               0.0059
       dav_band2g_phi         2440                3.3079               0.0014
            scf_04_12          266                3.2174               0.0121
           Charge_mix          266                3.1416               0.0118
              sumsetF         4368                2.7201               0.0006
                  Dos           14                2.6650               0.1904
            dav_mgs_2         4776                2.3321               0.0005
       my_allreduce_k       233656                1.4837               0.0000
 ***********************************************************************

 TOTAL CPU TIME:  00 HOURS 23 MINUTES 45.38 SECONDS

 PROGRAM STATE ENDED AT: Dec  6  8:35:55 2012
  
  
  
  
  
 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
                           _______________________
     __________   _______/______v______v______v___]
    D          | |                                 |
    D   A A    | | Congratulations!                |  C( > < )D
  --  =(^.^)=  | |  The calculation has converged. |    = o =
 |     @@@@@   | |                                 |    (    )~
 /--=O=-+-=O=---+--=O=--+--==O==--+--==O==--+--=O=-+--=O=---=O=-/
  
 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
  
                                         
