 
 ***********************************************************************
 *                                                                     *
 *                                                                     *
 *                                                                     *
 *              ******  ********    **    ******** ********            *
 *             ******** ********   ****   ******** ********            *
 *             **          **     **  **     **    **                  *
 *              ***        **    ********    **    ******              *
 *                ***      **   **********   **    ******              *
 *                  **     **  **        **  **    **                  *
 *             ********    ** **          ** **    ********            *
 *              ******     ** VERSION 5.4.1  **    ********            *
 *                                                                     *
 *                   RELEASED BY RICS-AIST, APR. 2002                  *
 *                                                                     *
 ***********************************************************************
 
 PROGRAM STATE STARTED AT: Dec  6  8:09:59 2012

 THIS JOB RUNS ON           :khoavatly                       
 THE CURRENT DIRECTORY IS   :/home/user22/Desktop/ACMD/STATE/state-se
 THE PROCESS ID IS          :     17960
 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    1.91335    1.91335    3.70000   0.2500  0.2500  0.1209  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 =     18.356730378618518529
 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:         18.3014
              ........     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 0.88D+00    3 0.86D+00    4 0.86D+00    5 0.86D+00
                      Fermi level =  0.809205520652044     
              ........     Total Charge Density =   25.0000000000250     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -13.9141198      -0.1391412D+02
       FREE ENERGY for   1-th iter=  -13.9140880      -0.1391409D+02
        ki=     16.3094501 ha=     24.0673217 xc=     -6.3442627
        lo=    -66.3214226 nl=      0.0180633 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000319
ETOT:   1    -13.91411985  0.1391E+02  0.1213E-01
FTOT:   1    -13.91408797  0.1391E+02  0.1213E-01

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    0      -13.91411985   0.13914E+02   0.12125E-01    0      5.73
CPU:         24.0411
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.48D+00    2 0.43D+00    3 0.41D+00    4 0.41D+00    5 0.40D+00
                      Fermi level =  0.114297816345171     
              ........     Total Charge Density =   25.0000000000949     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -26.3984263      -0.2639843D+02
       FREE ENERGY for   2-th iter=  -26.3983915      -0.2639839D+02
        ki=     11.4419712 ha=     46.2693222 xc=     -7.7178577
        lo=    -95.6640703 nl=      0.9154780 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000348
ETOT:   2    -26.39842629  0.1248E+02  0.9057E-02
FTOT:   2    -26.39839149  0.1248E+02  0.9057E-02
     2    1      -26.39842629   0.12484E+02   0.90570E-02    0      3.36
CPU:         27.4071
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D+00    2 0.12D+00    3 0.12D+00    4 0.13D+00    5 0.15D+00
                      Fermi level = -8.379314871857091E-002
              ........     Total Charge Density =   24.9999999999920     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.1384786      -0.2713848D+02
       FREE ENERGY for   3-th iter=  -27.1385979      -0.2713860D+02
        ki=     11.2832257 ha=     46.6950460 xc=     -7.8435687
        lo=    -96.4844617 nl=      0.8545496 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001193
ETOT:   3    -27.13847860  0.7401E+00  0.6982E-02
FTOT:   3    -27.13859795  0.7402E+00  0.6982E-02
     3    2      -27.13847860   0.74005E+00   0.69816E-02    0      3.36
CPU:         30.7764
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-01    2 0.47D-01    3 0.64D-01    4 0.73D-01    5 0.88D-01
                      Fermi level = -8.388437275453819E-002
              ........     Total Charge Density =   24.9999999999313     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -26.7696261      -0.2676963D+02
       FREE ENERGY for   4-th iter=  -26.7695979      -0.2676960D+02
        ki=      9.1100447 ha=     45.9940228 xc=     -7.2507423
        lo=    -93.6757641 nl=      0.6960824 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000282
ETOT:   4    -26.76962610  0.3689E+00  0.9160E-02
FTOT:   4    -26.76959785  0.3690E+00  0.9160E-02
     4    3      -26.76962610   0.36885E+00   0.91597E-02    0      3.36
CPU:         34.1429
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.33D-01    2 0.39D-01    3 0.37D-01    4 0.29D-01    5 0.37D-01
                      Fermi level = -0.101410740472058     
              ........     Total Charge Density =   24.9999999999079     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.3755204      -0.2737552D+02
       FREE ENERGY for   5-th iter=  -27.3757649      -0.2737576D+02
        ki=     10.2606242 ha=     45.9347376 xc=     -7.5792110
        lo=    -95.1008218 nl=      0.7524202 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002444
ETOT:   5    -27.37552045  0.6059E+00  0.1306E-02
FTOT:   5    -27.37576487  0.6062E+00  0.1306E-02
     5    4      -27.37552045   0.60589E+00   0.13061E-02    0      3.36
CPU:         37.5106
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.93D-02    2 0.12D-01    3 0.10D-01    4 0.87D-02    5 0.16D-01
                      Fermi level = -9.494801266575070E-002
              ........     Total Charge Density =   24.9999999999906     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4014749      -0.2740147D+02
       FREE ENERGY for   6-th iter=  -27.4016966      -0.2740170D+02
        ki=     10.2174930 ha=     45.2435321 xc=     -7.5623892
        lo=    -94.4206342 nl=      0.7637931 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=     -0.0002218
ETOT:   6    -27.40147486  0.2595E-01  0.6275E-03
FTOT:   6    -27.40169664  0.2593E-01  0.6275E-03
     6    5      -27.40147486   0.25954E-01   0.62749E-03    2      3.36
CPU:         40.8797
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.39D-02    2 0.41D-02    3 0.38D-02    4 0.35D-02    5 0.77D-02
                      Fermi level = -8.824624286600807E-002
              ........     Total Charge Density =   24.9999999999118     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4077417      -0.2740774D+02
       FREE ENERGY for   7-th iter=  -27.4078020      -0.2740780D+02
        ki=     10.2903169 ha=     45.0897886 xc=     -7.5803558
        lo=    -94.3364734 nl=      0.7722516 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000603
ETOT:   7    -27.40774170  0.6267E-02  0.5087E-03
FTOT:   7    -27.40780200  0.6105E-02  0.5087E-03
     7    6      -27.40774170   0.62668E-02   0.50865E-03    2      3.36
CPU:         44.2479
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-02    2 0.13D-02    3 0.14D-02    4 0.15D-02    5 0.45D-02
                      Fermi level = -8.363018845422629E-002
              ........     Total Charge Density =   25.0000000000174     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4098276      -0.2740983D+02
       FREE ENERGY for   8-th iter=  -27.4098570      -0.2740986D+02
        ki=     10.2672156 ha=     44.9729486 xc=     -7.5730335
        lo=    -94.2051478 nl=      0.7714591 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000295
ETOT:   8    -27.40982757  0.2086E-02  0.3923E-03
FTOT:   8    -27.40985703  0.2055E-02  0.3923E-03
     8    7      -27.40982757   0.20859E-02   0.39225E-03    2      3.36
CPU:         47.6155
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-02    2 0.20D-02    3 0.24D-02    4 0.28D-02    5 0.39D-02
                      Fermi level = -6.452181368568111E-002
              ........     Total Charge Density =   24.9999999999848     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4146555      -0.2741466D+02
       FREE ENERGY for   9-th iter=  -27.4146298      -0.2741463D+02
        ki=     10.2256889 ha=     44.4922900 xc=     -7.5570450
        lo=    -93.7022088 nl=      0.7698890 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000257
ETOT:   9    -27.41465546  0.4828E-02  0.3395E-03
FTOT:   9    -27.41462978  0.4773E-02  0.3395E-03
     9    8      -27.41465546   0.48279E-02   0.33949E-03    2      3.42
CPU:         51.0418
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-02    2 0.15D-02    3 0.14D-02    4 0.14D-02    5 0.24D-02
                      Fermi level = -5.899012714598009E-002
              ........     Total Charge Density =   24.9999999999897     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4151519      -0.2741515D+02
       FREE ENERGY for  10-th iter=  -27.4150745      -0.2741507D+02
        ki=     10.1980026 ha=     44.3612006 xc=     -7.5490043
        lo=    -93.5498706 nl=      0.7677894 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000773
ETOT:  10    -27.41515186  0.4964E-03  0.1768E-03
FTOT:  10    -27.41507451  0.4447E-03  0.1768E-03
    10    9      -27.41515186   0.49640E-03   0.17683E-03    2      3.40
CPU:         54.4495
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.49D-03    2 0.82D-03    3 0.80D-03    4 0.97D-03    5 0.17D-02
                      Fermi level = -5.513268117726768E-002
              ........     Total Charge Density =   24.9999999999926     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4153663      -0.2741537D+02
       FREE ENERGY for  11-th iter=  -27.4152915      -0.2741529D+02
        ki=     10.1865054 ha=     44.3167091 xc=     -7.5448994
        lo=    -93.4975359 nl=      0.7671241 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000748
ETOT:  11    -27.41536630  0.2144E-03  0.1044E-03
FTOT:  11    -27.41529153  0.2170E-03  0.1044E-03
    11   10      -27.41536630   0.21444E-03   0.10441E-03    2      3.38
CPU:         57.8443
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.33D-03    2 0.61D-03    3 0.79D-03    4 0.11D-02    5 0.15D-02
                      Fermi level = -5.200942245279686E-002
              ........     Total Charge Density =   25.0000000000073     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4154569      -0.2741546D+02
       FREE ENERGY for  12-th iter=  -27.4153654      -0.2741537D+02
        ki=     10.1819095 ha=     44.2848542 xc=     -7.5430550
        lo=    -93.4629018 nl=      0.7670059 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000915
ETOT:  12    -27.41545694  0.9063E-04  0.5579E-04
FTOT:  12    -27.41536541  0.7388E-04  0.5579E-04
    12   11      -27.41545694   0.90632E-04   0.55791E-04    3      3.41
CPU:         61.2675
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.31D-03    2 0.41D-03    3 0.47D-03    4 0.58D-03    5 0.93D-03
                      Fermi level = -4.963874670426810E-002
              ........     Total Charge Density =   25.0000000000130     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4154834      -0.2741548D+02
       FREE ENERGY for  13-th iter=  -27.4153912      -0.2741539D+02
        ki=     10.1709923 ha=     44.2357668 xc=     -7.5394811
        lo=    -93.4058992 nl=      0.7664076 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000922
ETOT:  13    -27.41548337  0.2644E-04  0.4191E-04
FTOT:  13    -27.41539122  0.2581E-04  0.4191E-04
    13   12      -27.41548337   0.26438E-04   0.41907E-04    3      3.36
CPU:         64.6407
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-03    2 0.23D-03    3 0.24D-03    4 0.30D-03    5 0.54D-03
                      Fermi level = -5.067040379018928E-002
              ........     Total Charge Density =   24.9999999999192     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4154961      -0.2741550D+02
       FREE ENERGY for  14-th iter=  -27.4154039      -0.2741540D+02
        ki=     10.1771846 ha=     44.2597088 xc=     -7.5414085
        lo=    -93.4344737 nl=      0.7667623 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000922
ETOT:  14    -27.41549606  0.1268E-04  0.2162E-04
FTOT:  14    -27.41540389  0.1267E-04  0.2162E-04
    14   13      -27.41549606   0.12683E-04   0.21619E-04    3      3.36
CPU:         68.0166
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-04    2 0.91D-04    3 0.13D-03    4 0.20D-03    5 0.38D-03
                      Fermi level = -5.044617784937977E-002
              ........     Total Charge Density =   24.9999999999743     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4155043      -0.2741550D+02
       FREE ENERGY for  15-th iter=  -27.4154114      -0.2741541D+02
        ki=     10.1766316 ha=     44.2583052 xc=     -7.5411920
        lo=    -93.4327395 nl=      0.7667600 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000929
ETOT:  15    -27.41550431  0.8252E-05  0.1581E-04
FTOT:  15    -27.41541137  0.7489E-05  0.1581E-04
    15   14      -27.41550431   0.82518E-05   0.15806E-04    3      3.44
CPU:         71.4647
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.85D-04    2 0.12D-03    3 0.17D-03    4 0.29D-03    5 0.43D-03
                      Fermi level = -5.003036652942311E-002
              ........     Total Charge Density =   24.9999999999860     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4155137      -0.2741551D+02
       FREE ENERGY for  16-th iter=  -27.4154207      -0.2741542D+02
        ki=     10.1750682 ha=     44.2549237 xc=     -7.5406712
        lo=    -93.4282408 nl=      0.7666761 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000929
ETOT:  16    -27.41551365  0.9344E-05  0.8567E-05
FTOT:  16    -27.41542073  0.9356E-05  0.8567E-05
    16   15      -27.41551365   0.93445E-05   0.85674E-05    3      3.41
CPU:         74.8920
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-04    2 0.43D-04    3 0.58D-04    4 0.10D-03    5 0.25D-03
                      Fermi level = -5.004289287182857E-002
              ........     Total Charge Density =   24.9999999999925     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4155163      -0.2741552D+02
       FREE ENERGY for  17-th iter=  -27.4154230      -0.2741542D+02
        ki=     10.1751077 ha=     44.2547574 xc=     -7.5406886
        lo=    -93.4280874 nl=      0.7666643 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  17    -27.41551628  0.2625E-05  0.5839E-05
FTOT:  17    -27.41542305  0.2318E-05  0.5839E-05
    17   16      -27.41551628   0.26250E-05   0.58392E-05    3      3.41
CPU:         78.3208
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.32D-04    2 0.57D-04    3 0.73D-04    4 0.13D-03    5 0.23D-03
                      Fermi level = -5.004085429855486E-002
              ........     Total Charge Density =   24.9999999999473     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4155182      -0.2741552D+02
       FREE ENERGY for  18-th iter=  -27.4154250      -0.2741542D+02
        ki=     10.1758304 ha=     44.2585250 xc=     -7.5409017
        lo=    -93.4323889 nl=      0.7666866 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  18    -27.41551825  0.1969E-05  0.2955E-05
FTOT:  18    -27.41542500  0.1951E-05  0.2955E-05
    18   17      -27.41551825   0.19689E-05   0.29553E-05    3      3.45
CPU:         81.7809
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-04    2 0.22D-04    3 0.23D-04    4 0.32D-04    5 0.14D-03
                      Fermi level = -4.997178604774938E-002
              ........     Total Charge Density =   24.9999999999927     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4155182      -0.2741552D+02
       FREE ENERGY for  19-th iter=  -27.4154251      -0.2741543D+02
        ki=     10.1756023 ha=     44.2568364 xc=     -7.5408235
        lo=    -93.4305369 nl=      0.7666730 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000931
ETOT:  19    -27.41551823  0.1242E-07  0.1389E-05
FTOT:  19    -27.41542510  0.9632E-07  0.1389E-05
    19   18      -27.41551823   0.12419E-07   0.13893E-05    3      3.40
CPU:         85.1987
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-04    2 0.12D-04    3 0.15D-04    4 0.22D-04    5 0.90D-04
                      Fermi level = -4.997237255507132E-002
              ........     Total Charge Density =   25.0000000000101     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4155184      -0.2741552D+02
       FREE ENERGY for  20-th iter=  -27.4154251      -0.2741543D+02
        ki=     10.1755482 ha=     44.2564709 xc=     -7.5408042
        lo=    -93.4301304 nl=      0.7666667 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  20    -27.41551837  0.1416E-06  0.4891E-06
FTOT:  20    -27.41542513  0.3323E-07  0.4891E-06
    20   19      -27.41551837   0.14158E-06   0.48909E-06    3      3.41
CPU:         88.6268
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.45D-05    2 0.50D-05    3 0.63D-05    4 0.91D-05    5 0.87D-04
                      Fermi level = -4.997866637009814E-002
              ........     Total Charge Density =   24.9999999999806     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4155184      -0.2741552D+02
       FREE ENERGY for  21-th iter=  -27.4154251      -0.2741543D+02
        ki=     10.1755999 ha=     44.2568972 xc=     -7.5408215
        lo=    -93.4305935 nl=      0.7666691 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  21    -27.41551836  0.1091E-07  0.2437E-06
FTOT:  21    -27.41542514  0.1019E-07  0.2437E-06
    21   20      -27.41551836   0.10914E-07   0.24367E-06    3      3.43
CPU:         92.0596
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.23D-05    2 0.28D-05    3 0.35D-05    4 0.50D-05    5 0.58D-04
                      Fermi level = -4.997817950694419E-002
              ........     Total Charge Density =   24.9999999999917     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4155184      -0.2741552D+02
       FREE ENERGY for  22-th iter=  -27.4154251      -0.2741543D+02
        ki=     10.1755848 ha=     44.2568038 xc=     -7.5408165
        lo=    -93.4304898 nl=      0.7666689 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  22    -27.41551836  0.4318E-09  0.1454E-06
FTOT:  22    -27.41542514  0.2624E-08  0.1454E-06
    22    1      -27.41551836   0.43184E-09   0.14544E-06    4      3.43
CPU:         95.4916
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-05    2 0.13D-05    3 0.16D-05    4 0.23D-05    5 0.55D-04
                      Fermi level = -4.997802081019549E-002
              ........     Total Charge Density =   24.9999999999547     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  23-th iter=  -27.4155184      -0.2741552D+02
       FREE ENERGY for  23-th iter=  -27.4154251      -0.2741543D+02
        ki=     10.1755872 ha=     44.2568596 xc=     -7.5408177
        lo=    -93.4305468 nl=      0.7666689 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  23    -27.41551837  0.3637E-08  0.9036E-07
FTOT:  23    -27.41542514  0.5053E-09  0.9036E-07
    23    2      -27.41551837   0.36373E-08   0.90362E-07    5      3.42
CPU:         98.9198
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.79D-06    2 0.79D-06    3 0.97D-06    4 0.14D-05    5 0.39D-04
                      Fermi level = -4.997770823649317E-002
              ........     Total Charge Density =   24.9999999999598     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  24-th iter=  -27.4155184      -0.2741552D+02
       FREE ENERGY for  24-th iter=  -27.4154251      -0.2741543D+02
        ki=     10.1755867 ha=     44.2568412 xc=     -7.5408174
        lo=    -93.4305283 nl=      0.7666690 ew=     18.3567304
        DP=      0.0000000vdW=      0.0000000 en=      0.0000932
ETOT:  24    -27.41551837  0.6506E-09  0.4381E-07
FTOT:  24    -27.41542514  0.2581E-09  0.4381E-07
    24    3      -27.41551837   0.65059E-09   0.43805E-07    6      3.72
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41551837 A.U.
                   FREE ENERGY     =         -27.41542514 A.U.
                KINETIC ENERGY     =          10.17558667 A.U.
                HARTREE ENERGY     =          44.25684120 A.U.
                     XC ENERGY     =          -7.54081735 A.U.
                  LOCAL ENERGY     =         -93.43052830 A.U.
               NONLOCAL ENERGY     =           0.76666904 A.U.
                  EWALD ENERGY     =          18.35673038 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00009323 A.U.

                                         FERMI ENERGY =      -0.04997771
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63918 -0.40910 -0.33225 -0.24644 -0.22307 -0.19613 -0.16825 -0.16552
 -0.15648 -0.08883 -0.08687 -0.05182 -0.00883  0.00307  0.02255  0.04307
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01484  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63689 -0.36917 -0.29880 -0.29139 -0.24737 -0.22925 -0.19541 -0.18295
 -0.13410 -0.12470 -0.06673 -0.05241 -0.05088 -0.01685  0.02471  0.03460
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03544  0.84303  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63688 -0.36931 -0.29941 -0.29132 -0.24707 -0.22852 -0.19855 -0.17943
 -0.13405 -0.12528 -0.06708 -0.05228 -0.04869 -0.01517  0.02262  0.03557
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03452  0.06192  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63916 -0.40914 -0.33246 -0.24660 -0.22565 -0.19053 -0.17142 -0.16232
 -0.15897 -0.08779 -0.08699 -0.05248 -0.00595  0.00205  0.03476  0.03720
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03534  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63689 -0.36917 -0.29880 -0.29139 -0.24737 -0.22925 -0.19541 -0.18295
 -0.13410 -0.12470 -0.06673 -0.05241 -0.05088 -0.01685  0.02471  0.03460
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03544  0.84303  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63436 -0.32963 -0.27055 -0.26453 -0.24802 -0.23294 -0.22152 -0.20019
 -0.16564 -0.15452 -0.15280 -0.09932 -0.08147 -0.04257 -0.02317  0.01952
                               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 
 -0.63433 -0.33023 -0.27265 -0.26128 -0.24939 -0.23371 -0.21098 -0.21084
 -0.16648 -0.15161 -0.15139 -0.10045 -0.08316 -0.04045 -0.01949  0.01516
                               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 
 -0.63688 -0.36931 -0.29941 -0.29132 -0.24707 -0.22852 -0.19855 -0.17943
 -0.13405 -0.12528 -0.06708 -0.05228 -0.04869 -0.01517  0.02262  0.03557
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03452  0.06192  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4155183674924        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4154251423528        25.0000000000000     
 Force on atoms:          24 -TH iterations
     ia=    1  -0.0000000041   0.0000000279  -0.0009636122
     ia=    2  -0.0055029414   0.0055029195  -0.0029690974
     ia=    3   0.0055029370  -0.0055029338  -0.0029690907
     ia=    4   0.0026760820   0.0026760869   0.0035163931
     ia=    5  -0.0026760837  -0.0026760831   0.0035164200
     ia=    6   0.0035267079  -0.0035267165  -0.0000757513
     ia=    7  -0.0035267174   0.0035267060  -0.0000757392
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      1:24           TOTAL CPU TIME =    102.64 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     1    -27.41551837  0.008329  0.006824

    ATOM              COORDINATES                        FORCES
MD:   1
MD:     1 Cl    1.913350    1.913350    3.700000  -0.00000  0.00000 -0.00096
MD:     2 Al    0.000000    3.826700    0.000000  -0.00550  0.00550 -0.00297
MD:     3 Al    3.826700    0.000000    0.000000   0.00550 -0.00550 -0.00297
MD:     4 Al    0.000000    0.000000   -3.826700   0.00268  0.00268  0.00352
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00268 -0.00268  0.00352
MD:     6 Al    0.000000    3.826700   -7.653400   0.00353 -0.00353 -0.00008
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00353  0.00353 -0.00008
GDIIS:F.D.C=    0.000000 ABSF.=    0.011819
GDIIS:   1
GDIIS:   1    1.913350    1.913350    3.694218   -0.000000  0.000000 -0.000964
GDIIS:   2   -0.033018    3.859718   -0.017815   -0.005503  0.005503 -0.002969
GDIIS:   3    3.859718   -0.033018   -0.017815    0.005503 -0.005503 -0.002969
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    0.070914

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     18.392827156703333458

 *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:        103.5306
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.60D-02    2 0.63D-02    3 0.57D-02    4 0.62D-02    5 0.73D-02
Residual:    1 0.40D-03    2 0.54D-03    3 0.55D-03    4 0.86D-03    5 0.14D-02
                      Fermi level = -5.031158450568462E-002
              ........     Total Charge Density =   24.9999999999846     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4161202      -0.2741612D+02
       FREE ENERGY for   1-th iter=  -27.4159214      -0.2741592D+02
        ki=     10.1752785 ha=     44.2824327 xc=     -7.5410879
        lo=    -93.4929541 nl=      0.7673835 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001988
ETOT:   1    -27.41612016  0.6018E-03  0.2766E-03
FTOT:   1    -27.41592140  0.4963E-03  0.2766E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    3      -27.41612016   0.60179E-03   0.27664E-03    2      5.81
CPU:        109.3442
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-03    2 0.12D-02    3 0.21D-02    4 0.30D-02    5 0.39D-02
                      Fermi level = -5.494530346648745E-002
              ........     Total Charge Density =   24.9999999999546     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.4091750      -0.2740918D+02
       FREE ENERGY for   2-th iter=  -27.4091545      -0.2740915D+02
        ki=     10.1343786 ha=     44.3666313 xc=     -7.5320753
        lo=    -93.5352679 nl=      0.7643311 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0000205
ETOT:   2    -27.40917504  0.6945E-02  0.3817E-03
FTOT:   2    -27.40915450  0.6767E-02  0.3817E-03
     2    1      -27.40917504   0.69451E-02   0.38168E-03    2      3.37
CPU:        112.7163
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-03    2 0.33D-03    3 0.63D-03    4 0.93D-03    5 0.15D-02
                      Fermi level = -5.489814424805706E-002
              ........     Total Charge Density =   25.0000000000062     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.4103836      -0.2741038D+02
       FREE ENERGY for   3-th iter=  -27.4103445      -0.2741034D+02
        ki=     10.1397804 ha=     44.3645464 xc=     -7.5332808
        lo=    -93.5386052 nl=      0.7643484 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0000391
ETOT:   3    -27.41038362  0.1209E-02  0.3353E-03
FTOT:   3    -27.41034454  0.1190E-02  0.3353E-03
     3    2      -27.41038362   0.12086E-02   0.33533E-03    2      3.41
CPU:        116.1353
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.77D-03    2 0.96D-03    3 0.17D-02    4 0.23D-02    5 0.27D-02
                      Fermi level = -5.388071909189985E-002
              ........     Total Charge Density =   24.9999999999115     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4160758      -0.2741608D+02
       FREE ENERGY for   4-th iter=  -27.4158970      -0.2741590D+02
        ki=     10.1653374 ha=     44.2954056 xc=     -7.5385813
        lo=    -93.4979289 nl=      0.7668642 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001788
ETOT:   4    -27.41607579  0.5692E-02  0.1127E-03
FTOT:   4    -27.41589696  0.5552E-02  0.1127E-03
     4    3      -27.41607579   0.56922E-02   0.11268E-03    2      3.39
CPU:        119.5275
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-03    2 0.46D-03    3 0.61D-03    4 0.83D-03    5 0.11D-02
                      Fermi level = -5.339230777198149E-002
              ........     Total Charge Density =   25.0000000000749     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4161478      -0.2741615D+02
       FREE ENERGY for   5-th iter=  -27.4159700      -0.2741597D+02
        ki=     10.1748475 ha=     44.3374537 xc=     -7.5414651
        lo=    -93.5472226 nl=      0.7674116 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001778
ETOT:   5    -27.41614782  0.7204E-04  0.4985E-04
FTOT:   5    -27.41597004  0.7308E-04  0.4985E-04
     5    4      -27.41614782   0.72035E-04   0.49848E-04    3      3.42
CPU:        122.9502
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-03    2 0.18D-03    3 0.20D-03    4 0.23D-03    5 0.33D-03
                      Fermi level = -5.308773391364173E-002
              ........     Total Charge Density =   24.9999999999542     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4162169      -0.2741622D+02
       FREE ENERGY for   6-th iter=  -27.4160321      -0.2741603D+02
        ki=     10.1710632 ha=     44.3155455 xc=     -7.5402957
        lo=    -93.5225135 nl=      0.7671565 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001847
ETOT:   6    -27.41621686  0.6903E-04  0.2938E-04
FTOT:   6    -27.41603211  0.6207E-04  0.2938E-04
     6    5      -27.41621686   0.69033E-04   0.29382E-04    3      3.39
CPU:        126.3460
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.79D-04    2 0.13D-03    3 0.16D-03    4 0.20D-03    5 0.28D-03
                      Fermi level = -5.255971352385368E-002
              ........     Total Charge Density =   25.0000000000293     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4162843      -0.2741628D+02
       FREE ENERGY for   7-th iter=  -27.4160957      -0.2741610D+02
        ki=     10.1726672 ha=     44.3099159 xc=     -7.5406492
        lo=    -93.5182539 nl=      0.7672085 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001886
ETOT:   7    -27.41628427  0.6742E-04  0.1747E-04
FTOT:   7    -27.41609571  0.6359E-04  0.1747E-04
     7    6      -27.41628427   0.67418E-04   0.17472E-04    3      3.39
CPU:        129.7454
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.65D-04    2 0.11D-03    3 0.11D-03    4 0.12D-03    5 0.19D-03
                      Fermi level = -5.213971127605681E-002
              ........     Total Charge Density =   24.9999999999653     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4162975      -0.2741630D+02
       FREE ENERGY for   8-th iter=  -27.4161073      -0.2741611D+02
        ki=     10.1723540 ha=     44.3063806 xc=     -7.5405276
        lo=    -93.5145129 nl=      0.7671811 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001902
ETOT:   8    -27.41629752  0.1324E-04  0.1300E-04
FTOT:   8    -27.41610732  0.1161E-04  0.1300E-04
     8    7      -27.41629752   0.13244E-04   0.13001E-04    3      4.70
CPU:        134.4571
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-04    2 0.74D-04    3 0.76D-04    4 0.86D-04    5 0.14D-03
                      Fermi level = -5.176869373178301E-002
              ........     Total Charge Density =   24.9999999999478     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4163022      -0.2741630D+02
       FREE ENERGY for   9-th iter=  -27.4161114      -0.2741611D+02
        ki=     10.1727379 ha=     44.3022307 xc=     -7.5405729
        lo=    -93.5107377 nl=      0.7672126 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001908
ETOT:   9    -27.41630219  0.4668E-05  0.8669E-05
FTOT:   9    -27.41611137  0.4055E-05  0.8669E-05
     9    8      -27.41630219   0.46679E-05   0.86687E-05    3      4.96
CPU:        139.4278
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-04    2 0.39D-04    3 0.37D-04    4 0.45D-04    5 0.91D-04
                      Fermi level = -5.164447395115033E-002
              ........     Total Charge Density =   24.9999999999355     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4163023      -0.2741630D+02
       FREE ENERGY for  10-th iter=  -27.4161115      -0.2741611D+02
        ki=     10.1721803 ha=     44.3016134 xc=     -7.5404102
        lo=    -93.5097018 nl=      0.7671889 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001909
ETOT:  10    -27.41630233  0.1406E-06  0.6081E-05
FTOT:  10    -27.41611146  0.8669E-07  0.6081E-05
    10    9      -27.41630233   0.14055E-06   0.60814E-05    3      4.74
CPU:        144.1752
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-04    2 0.55D-04    3 0.54D-04    4 0.66D-04    5 0.88D-04
                      Fermi level = -5.131391480773087E-002
              ........     Total Charge Density =   25.0000000000841     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4163033      -0.2741630D+02
       FREE ENERGY for  11-th iter=  -27.4161121      -0.2741611D+02
        ki=     10.1720927 ha=     44.2982065 xc=     -7.5403452
        lo=    -93.5062725 nl=      0.7671881 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001912
ETOT:  11    -27.41630328  0.9572E-06  0.3763E-05
FTOT:  11    -27.41611210  0.6432E-06  0.3763E-05
    11   10      -27.41630328   0.95723E-06   0.37633E-05    3      6.07
CPU:        150.2517
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-04    2 0.25D-04    3 0.32D-04    4 0.53D-04    5 0.91D-04
                      Fermi level = -5.124999325988225E-002
              ........     Total Charge Density =   25.0000000000823     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4163034      -0.2741630D+02
       FREE ENERGY for  12-th iter=  -27.4161121      -0.2741611D+02
        ki=     10.1720828 ha=     44.2978131 xc=     -7.5403338
        lo=    -93.5058812 nl=      0.7671885 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001912
ETOT:  12    -27.41630337  0.8996E-07  0.2675E-05
FTOT:  12    -27.41611215  0.4122E-07  0.2675E-05
    12   11      -27.41630337   0.89959E-07   0.26747E-05    3      6.36
CPU:        156.6279
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-04    2 0.18D-04    3 0.23D-04    4 0.39D-04    5 0.66D-04
                      Fermi level = -5.117799091805624E-002
              ........     Total Charge Density =   24.9999999999164     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4163036      -0.2741630D+02
       FREE ENERGY for  13-th iter=  -27.4161123      -0.2741611D+02
        ki=     10.1719315 ha=     44.2965338 xc=     -7.5402799
        lo=    -93.5044977 nl=      0.7671815 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001913
ETOT:  13    -27.41630362  0.2417E-06  0.1675E-05
FTOT:  13    -27.41611230  0.1549E-06  0.1675E-05
    13   12      -27.41630362   0.24170E-06   0.16750E-05    3      7.34
CPU:        164.0004
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-04    2 0.12D-04    3 0.15D-04    4 0.22D-04    5 0.34D-04
                      Fermi level = -5.112331187222169E-002
              ........     Total Charge Density =   25.0000000000966     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4163037      -0.2741630D+02
       FREE ENERGY for  14-th iter=  -27.4161124      -0.2741611D+02
        ki=     10.1718396 ha=     44.2956269 xc=     -7.5402477
        lo=    -93.5035262 nl=      0.7671766 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001913
ETOT:  14    -27.41630368  0.6046E-07  0.1263E-05
FTOT:  14    -27.41611236  0.6326E-07  0.1263E-05
    14   13      -27.41630368   0.60458E-07   0.12631E-05    3      6.30
CPU:        170.3176
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.60D-05    2 0.10D-04    3 0.11D-04    4 0.16D-04    5 0.23D-04
                      Fermi level = -5.108055266215179E-002
              ........     Total Charge Density =   25.0000000000558     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4163038      -0.2741630D+02
       FREE ENERGY for  15-th iter=  -27.4161124      -0.2741611D+02
        ki=     10.1717583 ha=     44.2947320 xc=     -7.5402155
        lo=    -93.5025791 nl=      0.7671734 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001914
ETOT:  15    -27.41630378  0.1067E-06  0.6723E-06
FTOT:  15    -27.41611242  0.5446E-07  0.6723E-06
    15   14      -27.41630378   0.10671E-06   0.67234E-06    3      6.61
CPU:        176.9426
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.66D-05    2 0.91D-05    3 0.11D-04    4 0.17D-04    5 0.23D-04
                      Fermi level = -5.106106002684107E-002
              ........     Total Charge Density =   24.9999999999794     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4163038      -0.2741630D+02
       FREE ENERGY for  16-th iter=  -27.4161124      -0.2741611D+02
        ki=     10.1717266 ha=     44.2938985 xc=     -7.5401996
        lo=    -93.5017320 nl=      0.7671755 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001914
ETOT:  16    -27.41630383  0.4637E-07  0.4029E-06
FTOT:  16    -27.41611245  0.3033E-07  0.4029E-06
    16   15      -27.41630383   0.46375E-07   0.40293E-06    3      6.55
CPU:        183.5121
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-05    2 0.22D-05    3 0.27D-05    4 0.42D-05    5 0.96D-05
                      Fermi level = -5.105314079234920E-002
              ........     Total Charge Density =   24.9999999999529     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4163038      -0.2741630D+02
       FREE ENERGY for  17-th iter=  -27.4161125      -0.2741611D+02
        ki=     10.1716962 ha=     44.2937595 xc=     -7.5401901
        lo=    -93.5015697 nl=      0.7671731 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001914
ETOT:  17    -27.41630383  0.9394E-10  0.1805E-06
FTOT:  17    -27.41611245  0.1584E-08  0.1805E-06
    17   16      -27.41630383   0.93941E-10   0.18050E-06    4      6.40
CPU:        189.9303
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-05    2 0.26D-05    3 0.45D-05    4 0.67D-05    5 0.12D-04
                      Fermi level = -5.105455581505846E-002
              ........     Total Charge Density =   24.9999999999902     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4163038      -0.2741630D+02
       FREE ENERGY for  18-th iter=  -27.4161125      -0.2741611D+02
        ki=     10.1716938 ha=     44.2937629 xc=     -7.5401892
        lo=    -93.5015710 nl=      0.7671726 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001914
ETOT:  18    -27.41630383  0.1889E-10  0.8644E-07
FTOT:  18    -27.41611245  0.2423E-08  0.8644E-07
    18   17      -27.41630383   0.18886E-10   0.86440E-07    5      5.24
CPU:        195.2019
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-05    2 0.92D-06    3 0.15D-05    4 0.21D-05    5 0.43D-05
                      Fermi level = -5.105306596192746E-002
              ........     Total Charge Density =   24.9999999999398     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4163038      -0.2741630D+02
       FREE ENERGY for  19-th iter=  -27.4161125      -0.2741611D+02
        ki=     10.1716898 ha=     44.2937053 xc=     -7.5401876
        lo=    -93.5015108 nl=      0.7671724 ew=     18.3928272
        DP=      0.0000000vdW=      0.0000000 en=      0.0001914
ETOT:  19    -27.41630383  0.1758E-08  0.2894E-07
FTOT:  19    -27.41611245  0.2245E-09  0.2894E-07
    19   18      -27.41630383   0.17584E-08   0.28938E-07    6      8.07
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41630383 A.U.
                   FREE ENERGY     =         -27.41611245 A.U.
                KINETIC ENERGY     =          10.17168977 A.U.
                HARTREE ENERGY     =          44.29370528 A.U.
                     XC ENERGY     =          -7.54018757 A.U.
                  LOCAL ENERGY     =         -93.50151084 A.U.
               NONLOCAL ENERGY     =           0.76717238 A.U.
                  EWALD ENERGY     =          18.39282716 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00019138 A.U.

                                         FERMI ENERGY =      -0.05105307
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63624 -0.41059 -0.33266 -0.24468 -0.22065 -0.19502 -0.16960 -0.16601
 -0.15666 -0.08973 -0.08776 -0.05299 -0.01038  0.00163  0.02213  0.04258
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02158  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63394 -0.37060 -0.29830 -0.29287 -0.24597 -0.22782 -0.19352 -0.18308
 -0.13534 -0.12546 -0.06777 -0.05309 -0.05238 -0.01795  0.02369  0.03333
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02682  0.94579  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63392 -0.37074 -0.29898 -0.29273 -0.24548 -0.22740 -0.19693 -0.17911
 -0.13530 -0.12611 -0.06793 -0.05429 -0.04909 -0.01612  0.02198  0.03397
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02210 -0.02308  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63622 -0.41063 -0.33287 -0.24485 -0.22340 -0.18885 -0.17279 -0.16321
 -0.15913 -0.08879 -0.08786 -0.05359 -0.00747  0.00060  0.03449  0.03698
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03515  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63394 -0.37060 -0.29830 -0.29287 -0.24597 -0.22782 -0.19352 -0.18308
 -0.13534 -0.12546 -0.06777 -0.05309 -0.05238 -0.01795  0.02369  0.03333
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02682  0.94579  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63139 -0.33092 -0.26877 -0.26425 -0.24967 -0.23257 -0.22036 -0.19934
 -0.16768 -0.15526 -0.15357 -0.10004 -0.08242 -0.04304 -0.02429  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  1.00000  1.00000 -0.00000  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63137 -0.33150 -0.27117 -0.26111 -0.25038 -0.23320 -0.21085 -0.20953
 -0.16857 -0.15234 -0.15195 -0.10131 -0.08394 -0.04141 -0.01993  0.01403
                               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 
 -0.63392 -0.37074 -0.29898 -0.29273 -0.24548 -0.22740 -0.19693 -0.17911
 -0.13530 -0.12611 -0.06793 -0.05429 -0.04909 -0.01612  0.02198  0.03397
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02210 -0.02308  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4163038309310        24.9999999999998     
   FTOT(Q) + SM_energy =  -27.4161124528244        24.9999999999998     
 Force on atoms:          19 -TH iterations
     ia=    1   0.0000000055   0.0000000071  -0.0036679546
     ia=    2  -0.0035409925   0.0035409921  -0.0008643324
     ia=    3   0.0035409989  -0.0035409932  -0.0008643285
     ia=    4   0.0032496424   0.0032496313   0.0030541500
     ia=    5  -0.0032496373  -0.0032496370   0.0030541505
     ia=    6   0.0044204632  -0.0044204635  -0.0003585276
     ia=    7  -0.0044204634   0.0044204652  -0.0003585262
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      2:19           TOTAL CPU TIME =    203.27 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     2    -27.41630383  0.005082  0.004658

    ATOM              COORDINATES                        FORCES
MD:   2
MD:     1 Cl    1.913350    1.913350    3.694218   0.00000  0.00000 -0.00367
MD:     2 Al   -0.033018    3.859718   -0.017815  -0.00354  0.00354 -0.00086
MD:     3 Al    3.859718   -0.033018   -0.017815   0.00354 -0.00354 -0.00086
MD:     4 Al    0.000000    0.000000   -3.826700   0.00325  0.00325  0.00305
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00325 -0.00325  0.00305
MD:     6 Al    0.000000    3.826700   -7.653400   0.00442 -0.00442 -0.00036
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00442  0.00442 -0.00036
GDIIS:F.D.C=    0.000000 ABSF.=    0.008069
GDIIS:   2
GDIIS:   1    1.913350    1.913350    3.657217    0.000000 -0.000000 -0.005510
GDIIS:   2   -0.068738    3.895438   -0.026534   -0.002204  0.002204  0.000570
GDIIS:   3    3.895438   -0.068738   -0.026534    0.002204 -0.002204  0.000570
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    0.081393

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     18.629722709251119284

 *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:        205.0891
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-01    2 0.15D-01    3 0.12D-01    4 0.97D-02    5 0.96D-02
Residual:    1 0.10D-02    2 0.18D-02    3 0.14D-02    4 0.13D-02    5 0.18D-02
                      Fermi level = -5.042153343006769E-002
              ........     Total Charge Density =   25.0000000000596     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4166747      -0.2741667D+02
       FREE ENERGY for   1-th iter=  -27.4165077      -0.2741651D+02
        ki=     10.1717885 ha=     44.4992344 xc=     -7.5410815
        lo=    -93.9433908 nl=      0.7670520 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001670
ETOT:   1    -27.41667469  0.3709E-03  0.6274E-03
FTOT:   1    -27.41650768  0.3952E-03  0.6274E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   18      -27.41667469   0.37086E-03   0.62738E-03    2     11.34
CPU:        216.4449
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-02    2 0.51D-02    3 0.59D-02    4 0.49D-02    5 0.48D-02
                      Fermi level = -6.340520841283573E-002
              ........     Total Charge Density =   24.9999999999585     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.4014714      -0.2740147D+02
       FREE ENERGY for   2-th iter=  -27.4013732      -0.2740137D+02
        ki=     10.1441810 ha=     45.3486135 xc=     -7.5377810
        lo=    -94.7526960 nl=      0.7664884 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0000982
ETOT:   2    -27.40147136  0.1520E-01  0.7689E-03
FTOT:   2    -27.40137320  0.1513E-01  0.7689E-03
     2    1      -27.40147136   0.15203E-01   0.76893E-03    2      6.91
CPU:        223.3694
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.63D-03    2 0.17D-02    3 0.20D-02    4 0.17D-02    5 0.19D-02
                      Fermi level = -6.364067739333501E-002
              ........     Total Charge Density =   24.9999999999219     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.3985849      -0.2739858D+02
       FREE ENERGY for   3-th iter=  -27.3984925      -0.2739849D+02
        ki=     10.1362546 ha=     45.4181015 xc=     -7.5359020
        lo=    -94.8121207 nl=      0.7653589 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0000924
ETOT:   3    -27.39858492  0.2886E-02  0.8653E-03
FTOT:   3    -27.39849254  0.2881E-02  0.8653E-03
     3    2      -27.39858492   0.28864E-02   0.86531E-03    2      6.92
CPU:        230.3053
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-02    2 0.31D-02    3 0.32D-02    4 0.25D-02    5 0.27D-02
                      Fermi level = -6.039703013693183E-002
              ........     Total Charge Density =   24.9999999999991     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4127704      -0.2741277D+02
       FREE ENERGY for   4-th iter=  -27.4126359      -0.2741264D+02
        ki=     10.1598723 ha=     44.8972856 xc=     -7.5403795
        lo=    -94.3249924 nl=      0.7657208 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001345
ETOT:   4    -27.41277042  0.1419E-01  0.4467E-03
FTOT:   4    -27.41263591  0.1414E-01  0.4467E-03
     4    3      -27.41277042   0.14186E-01   0.44675E-03    2      7.09
CPU:        237.4019
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-02    2 0.24D-02    3 0.25D-02    4 0.20D-02    5 0.20D-02
                      Fermi level = -5.780785857939875E-002
              ........     Total Charge Density =   25.0000000000052     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4164134      -0.2741641D+02
       FREE ENERGY for   5-th iter=  -27.4162339      -0.2741623D+02
        ki=     10.1736328 ha=     44.6332285 xc=     -7.5426468
        lo=    -94.0772386 nl=      0.7668880 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001796
ETOT:   5    -27.41641344  0.3643E-02  0.1522E-03
FTOT:   5    -27.41623386  0.3598E-02  0.1522E-03
     5    4      -27.41641344   0.36430E-02   0.15219E-03    2      6.43
CPU:        243.8441
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.36D-03    2 0.56D-03    3 0.58D-03    4 0.56D-03    5 0.70D-03
                      Fermi level = -5.680549011466289E-002
              ........     Total Charge Density =   25.0000000000474     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4164964      -0.2741650D+02
       FREE ENERGY for   6-th iter=  -27.4163146      -0.2741631D+02
        ki=     10.1779294 ha=     44.6339946 xc=     -7.5438461
        lo=    -94.0815341 nl=      0.7672371 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001817
ETOT:   6    -27.41649639  0.8295E-04  0.7975E-04
FTOT:   6    -27.41631464  0.8078E-04  0.7975E-04
     6    5      -27.41649639   0.82948E-04   0.79750E-04    3      6.97
CPU:        250.8271
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.33D-03    3 0.36D-03    4 0.37D-03    5 0.45D-03
                      Fermi level = -5.539028303268687E-002
              ........     Total Charge Density =   25.0000000000088     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4166723      -0.2741667D+02
       FREE ENERGY for   7-th iter=  -27.4164853      -0.2741649D+02
        ki=     10.1759879 ha=     44.6033333 xc=     -7.5430731
        lo=    -94.0497278 nl=      0.7670848 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001869
ETOT:   7    -27.41667225  0.1759E-03  0.5725E-04
FTOT:   7    -27.41648535  0.1707E-03  0.5725E-04
     7    6      -27.41667225   0.17586E-03   0.57251E-04    3      6.96
CPU:        257.7988
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-03    2 0.46D-03    3 0.47D-03    4 0.41D-03    5 0.45D-03
                      Fermi level = -5.363805664654540E-002
              ........     Total Charge Density =   24.9999999999477     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4167772      -0.2741678D+02
       FREE ENERGY for   8-th iter=  -27.4165910      -0.2741659D+02
        ki=     10.1785955 ha=     44.5638361 xc=     -7.5435395
        lo=    -94.0125310 nl=      0.7671390 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001862
ETOT:   8    -27.41677721  0.1050E-03  0.3258E-04
FTOT:   8    -27.41659100  0.1057E-03  0.3258E-04
     8    7      -27.41677721   0.10496E-03   0.32582E-04    3      7.06
CPU:        264.8735
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.98D-04    2 0.19D-03    3 0.19D-03    4 0.19D-03    5 0.24D-03
                      Fermi level = -5.302647171096265E-002
              ........     Total Charge Density =   24.9999999999150     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4167802      -0.2741678D+02
       FREE ENERGY for   9-th iter=  -27.4165947      -0.2741659D+02
        ki=     10.1763062 ha=     44.5595634 xc=     -7.5428131
        lo=    -94.0066253 nl=      0.7670659 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001855
ETOT:   9    -27.41678022  0.3007E-05  0.2660E-04
FTOT:   9    -27.41659468  0.3675E-05  0.2660E-04
     9    8      -27.41678022   0.30069E-05   0.26603E-04    3      5.20
CPU:        270.0806
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.94D-04    2 0.19D-03    3 0.18D-03    4 0.19D-03    5 0.22D-03
                      Fermi level = -5.184961080401425E-002
              ........     Total Charge Density =   24.9999999999645     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4167896      -0.2741679D+02
       FREE ENERGY for  10-th iter=  -27.4166062      -0.2741661D+02
        ki=     10.1763871 ha=     44.5435814 xc=     -7.5427053
        lo=    -93.9908091 nl=      0.7670336 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001834
ETOT:  10    -27.41678957  0.9353E-05  0.1579E-04
FTOT:  10    -27.41660621  0.1153E-04  0.1579E-04
    10    9      -27.41678957   0.93529E-05   0.15789E-04    3      6.57
CPU:        276.6647
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.51D-04    2 0.11D-03    3 0.11D-03    4 0.13D-03    5 0.18D-03
                      Fermi level = -5.123369168866588E-002
              ........     Total Charge Density =   25.0000000000902     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4167901      -0.2741679D+02
       FREE ENERGY for  11-th iter=  -27.4166072      -0.2741661D+02
        ki=     10.1760010 ha=     44.5361326 xc=     -7.5425166
        lo=    -93.9831609 nl=      0.7670311 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001829
ETOT:  11    -27.41679006  0.4877E-06  0.9532E-05
FTOT:  11    -27.41660720  0.9967E-06  0.9532E-05
    11   10      -27.41679006   0.48773E-06   0.95322E-05    3      6.82
CPU:        283.4998
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.39D-04    2 0.87D-04    3 0.86D-04    4 0.12D-03    5 0.18D-03
                      Fermi level = -5.122530715491502E-002
              ........     Total Charge Density =   24.9999999999538     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4167917      -0.2741679D+02
       FREE ENERGY for  12-th iter=  -27.4166089      -0.2741661D+02
        ki=     10.1757422 ha=     44.5359542 xc=     -7.5424288
        lo=    -93.9828330 nl=      0.7670509 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001829
ETOT:  12    -27.41679173  0.1666E-05  0.6118E-05
FTOT:  12    -27.41660886  0.1658E-05  0.6118E-05
    12   11      -27.41679173   0.16663E-05   0.61176E-05    3      6.37
CPU:        289.8906
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-04    2 0.62D-04    3 0.68D-04    4 0.10D-03    5 0.15D-03
                      Fermi level = -5.095941531653533E-002
              ........     Total Charge Density =   24.9999999999813     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4167923      -0.2741679D+02
       FREE ENERGY for  13-th iter=  -27.4166098      -0.2741661D+02
        ki=     10.1752255 ha=     44.5334592 xc=     -7.5422460
        lo=    -93.9799959 nl=      0.7670422 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001825
ETOT:  13    -27.41679232  0.5924E-06  0.5198E-05
FTOT:  13    -27.41660979  0.9280E-06  0.5198E-05
    13   12      -27.41679232   0.59241E-06   0.51981E-05    3      6.35
CPU:        296.2663
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.23D-04    3 0.25D-04    4 0.30D-04    5 0.51D-04
                      Fermi level = -5.089773015943837E-002
              ........     Total Charge Density =   24.9999999999912     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4167927      -0.2741679D+02
       FREE ENERGY for  14-th iter=  -27.4166103      -0.2741661D+02
        ki=     10.1751826 ha=     44.5303980 xc=     -7.5422153
        lo=    -93.9769193 nl=      0.7670386 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001824
ETOT:  14    -27.41679271  0.3937E-06  0.3253E-05
FTOT:  14    -27.41661029  0.5017E-06  0.3253E-05
    14   13      -27.41679271   0.39368E-06   0.32526E-05    3      5.34
CPU:        301.6187
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-04    2 0.33D-04    3 0.33D-04    4 0.46D-04    5 0.61D-04
                      Fermi level = -5.087069470937318E-002
              ........     Total Charge Density =   25.0000000000462     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4167929      -0.2741679D+02
       FREE ENERGY for  15-th iter=  -27.4166107      -0.2741661D+02
        ki=     10.1752532 ha=     44.5286066 xc=     -7.5422185
        lo=    -93.9752092 nl=      0.7670523 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001822
ETOT:  15    -27.41679287  0.1597E-06  0.1503E-05
FTOT:  15    -27.41661065  0.3590E-06  0.1503E-05
    15   14      -27.41679287   0.15967E-06   0.15027E-05    3      6.93
CPU:        308.5638
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.78D-05    2 0.10D-04    3 0.13D-04    4 0.24D-04    5 0.41D-04
                      Fermi level = -5.082344789880330E-002
              ........     Total Charge Density =   24.9999999999488     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4167929      -0.2741679D+02
       FREE ENERGY for  16-th iter=  -27.4166108      -0.2741661D+02
        ki=     10.1750634 ha=     44.5271335 xc=     -7.5421553
        lo=    -93.9736026 nl=      0.7670455 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001821
ETOT:  16    -27.41679287  0.6927E-08  0.7373E-06
FTOT:  16    -27.41661075  0.9924E-07  0.7373E-06
    16   15      -27.41679287   0.69269E-08   0.73735E-06    4      6.19
CPU:        314.7699
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.60D-05    2 0.69D-05    3 0.10D-04    4 0.16D-04    5 0.29D-04
                      Fermi level = -5.080902811801799E-002
              ........     Total Charge Density =   25.0000000000439     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4167929      -0.2741679D+02
       FREE ENERGY for  17-th iter=  -27.4166108      -0.2741661D+02
        ki=     10.1750661 ha=     44.5267423 xc=     -7.5421521
        lo=    -93.9732189 nl=      0.7670471 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001821
ETOT:  17    -27.41679285  0.1321E-07  0.2679E-06
FTOT:  17    -27.41661077  0.1745E-07  0.2679E-06
    17   16      -27.41679285   0.13207E-07   0.26794E-06    4      6.67
CPU:        321.4687
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.45D-05    2 0.36D-05    3 0.65D-05    4 0.10D-04    5 0.21D-04
                      Fermi level = -5.080752001918130E-002
              ........     Total Charge Density =   24.9999999999969     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4167929      -0.2741679D+02
       FREE ENERGY for  18-th iter=  -27.4166108      -0.2741661D+02
        ki=     10.1750645 ha=     44.5265506 xc=     -7.5421501
        lo=    -93.9730274 nl=      0.7670468 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001821
ETOT:  18    -27.41679286  0.1255E-07  0.1323E-06
FTOT:  18    -27.41661077  0.5919E-08  0.1323E-06
    18   17      -27.41679286   0.12550E-07   0.13231E-06    4      6.90
CPU:        328.4015
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.88D-06    2 0.11D-05    3 0.17D-05    4 0.28D-05    5 0.11D-04
                      Fermi level = -5.080994412142709E-002
              ........     Total Charge Density =   24.9999999999195     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4167929      -0.2741679D+02
       FREE ENERGY for  19-th iter=  -27.4166108      -0.2741661D+02
        ki=     10.1750663 ha=     44.5265982 xc=     -7.5421509
        lo=    -93.9730759 nl=      0.7670467 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001821
ETOT:  19    -27.41679287  0.5104E-08  0.7307E-07
FTOT:  19    -27.41661077  0.5492E-09  0.7307E-07
    19   18      -27.41679287   0.51038E-08   0.73070E-07    5      7.43
CPU:        335.8497
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.85D-06    2 0.84D-06    3 0.11D-05    4 0.19D-05    5 0.11D-04
                      Fermi level = -5.081013991164902E-002
              ........     Total Charge Density =   25.0000000000223     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4167929      -0.2741679D+02
       FREE ENERGY for  20-th iter=  -27.4166108      -0.2741661D+02
        ki=     10.1750655 ha=     44.5266191 xc=     -7.5421507
        lo=    -93.9730962 nl=      0.7670467 ew=     18.6297227
        DP=      0.0000000vdW=      0.0000000 en=      0.0001821
ETOT:  20    -27.41679287  0.6586E-09  0.2024E-07
FTOT:  20    -27.41661077  0.2042E-09  0.2024E-07
    20   19      -27.41679287   0.65863E-09   0.20240E-07    6      6.69
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41679287 A.U.
                   FREE ENERGY     =         -27.41661077 A.U.
                KINETIC ENERGY     =          10.17506552 A.U.
                HARTREE ENERGY     =          44.52661914 A.U.
                     XC ENERGY     =          -7.54215070 A.U.
                  LOCAL ENERGY     =         -93.97309621 A.U.
               NONLOCAL ENERGY     =           0.76704667 A.U.
                  EWALD ENERGY     =          18.62972271 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00018210 A.U.

                                         FERMI ENERGY =      -0.05081014
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63581 -0.41132 -0.33264 -0.24368 -0.22118 -0.19555 -0.17023 -0.16665
 -0.15623 -0.08999 -0.08780 -0.05357 -0.01112  0.00090  0.02234  0.04246
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03249  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63348 -0.37136 -0.29786 -0.29398 -0.24609 -0.22746 -0.19359 -0.18302
 -0.13611 -0.12535 -0.06821 -0.05369 -0.05231 -0.01821  0.02334  0.03287
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03016  0.97599  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63346 -0.37151 -0.29875 -0.29368 -0.24540 -0.22721 -0.19697 -0.17899
 -0.13610 -0.12606 -0.06810 -0.05568 -0.04852 -0.01613  0.02179  0.03321
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00154 -0.03442  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63579 -0.41136 -0.33286 -0.24387 -0.22394 -0.18900 -0.17387 -0.16366
 -0.15877 -0.08896 -0.08802 -0.05410 -0.00812 -0.00018  0.03517  0.03707
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02096  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63348 -0.37136 -0.29786 -0.29398 -0.24609 -0.22746 -0.19359 -0.18302
 -0.13611 -0.12535 -0.06821 -0.05369 -0.05231 -0.01821  0.02334  0.03287
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03016  0.97599  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63091 -0.33163 -0.26756 -0.26508 -0.25126 -0.23306 -0.21999 -0.19934
 -0.16919 -0.15520 -0.15347 -0.09995 -0.08251 -0.04256 -0.02506  0.01919
                               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 
 -0.63089 -0.33225 -0.27051 -0.26188 -0.25113 -0.23353 -0.21088 -0.20969
 -0.17009 -0.15234 -0.15159 -0.10143 -0.08383 -0.04165 -0.01961  0.01370
                               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 
 -0.63346 -0.37151 -0.29875 -0.29368 -0.24540 -0.22721 -0.19697 -0.17899
 -0.13610 -0.12606 -0.06810 -0.05568 -0.04852 -0.01613  0.02179  0.03321
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00154 -0.03442  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4167928704412        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4166107746042        25.0000000000000     
 Force on atoms:          20 -TH iterations
     ia=    1   0.0000000144  -0.0000000011  -0.0038294155
     ia=    2  -0.0012448514   0.0012448577   0.0002064933
     ia=    3   0.0012448571  -0.0012448590   0.0002064993
     ia=    4   0.0040652064   0.0040652007   0.0026745710
     ia=    5  -0.0040652104  -0.0040652007   0.0026745611
     ia=    6   0.0047870497  -0.0047870444  -0.0009542337
     ia=    7  -0.0047870532   0.0047870443  -0.0009542236
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      3:20           TOTAL CPU TIME =    342.54 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     3    -27.41679287  0.003829  0.002642

    ATOM              COORDINATES                        FORCES
MD:   3
MD:     1 Cl    1.913350    1.913350    3.657217   0.00000 -0.00000 -0.00383
MD:     2 Al   -0.068738    3.895438   -0.026534  -0.00124  0.00124  0.00021
MD:     3 Al    3.895438   -0.068738   -0.026534   0.00124 -0.00124  0.00021
MD:     4 Al    0.000000    0.000000   -3.826700   0.00407  0.00407  0.00267
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00407 -0.00407  0.00267
MD:     6 Al    0.000000    3.826700   -7.653400   0.00479 -0.00479 -0.00095
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00479  0.00479 -0.00095
GDIIS:F.D.C=    0.000000 ABSF.=    0.004577
GDIIS:   3
GDIIS:   1    1.913350    1.913350    3.597811    0.000000  0.000000 -0.000626
GDIIS:   2   -0.086292    3.912992   -0.022535    0.000146 -0.000146 -0.000675
GDIIS:   3    3.912992   -0.086292   -0.022535   -0.000146  0.000146 -0.000675
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    0.069236

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     19.017378662147585544

 *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:        343.8690
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-01    2 0.23D-01    3 0.18D-01    4 0.12D-01    5 0.10D-01
Residual:    1 0.15D-02    2 0.24D-02    3 0.19D-02    4 0.12D-02    5 0.15D-02
                      Fermi level = -5.015441971943728E-002
              ........     Total Charge Density =   24.9999999999561     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4168771      -0.2741688D+02
       FREE ENERGY for   1-th iter=  -27.4167165      -0.2741672D+02
        ki=     10.1747259 ha=     44.8866916 xc=     -7.5434755
        lo=    -94.7181379 nl=      0.7659402 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001606
ETOT:   1    -27.41687714  0.8427E-04  0.1001E-02
FTOT:   1    -27.41671652  0.1057E-03  0.1001E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1   19      -27.41687714   0.84266E-04   0.10012E-02    1     11.58
CPU:        355.4524
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.33D-02    2 0.84D-02    3 0.85D-02    4 0.66D-02    5 0.74D-02
                      Fermi level = -6.795728114788861E-002
              ........     Total Charge Density =   24.9999999999898     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.3771008      -0.2737710D+02
       FREE ENERGY for   2-th iter=  -27.3769459      -0.2737695D+02
        ki=     10.1801779 ha=     46.3201407 xc=     -7.5506429
        lo=    -96.1123477 nl=      0.7681925 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001548
ETOT:   2    -27.37710076  0.3978E-01  0.1177E-02
FTOT:   2    -27.37694593  0.3977E-01  0.1177E-02
     2    1      -27.37710076   0.39776E-01   0.11772E-02    1      5.98
CPU:        361.4390
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-02    2 0.30D-02    3 0.31D-02    4 0.27D-02    5 0.31D-02
                      Fermi level = -6.847862871023122E-002
              ........     Total Charge Density =   24.9999999999307     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.3646274      -0.2736463D+02
       FREE ENERGY for   3-th iter=  -27.3644726      -0.2736447D+02
        ki=     10.1718831 ha=     46.5014532 xc=     -7.5489920
        lo=    -96.2733963 nl=      0.7670459 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001548
ETOT:   3    -27.36462735  0.1247E-01  0.1379E-02
FTOT:   3    -27.36447255  0.1247E-01  0.1379E-02
     3    2      -27.36462735   0.12473E-01   0.13786E-02    1      4.64
CPU:        366.0855
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.30D-02    2 0.63D-02    3 0.60D-02    4 0.47D-02    5 0.60D-02
                      Fermi level = -6.340470102638091E-002
              ........     Total Charge Density =   25.0000000000143     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.4120327      -0.2741203D+02
       FREE ENERGY for   4-th iter=  -27.4118696      -0.2741187D+02
        ki=     10.1789716 ha=     45.3709644 xc=     -7.5474497
        lo=    -95.1980000 nl=      0.7661023 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001630
ETOT:   4    -27.41203265  0.4741E-01  0.5124E-03
FTOT:   4    -27.41186962  0.4740E-01  0.5124E-03
     4    3      -27.41203265   0.47405E-01   0.51243E-03    2      8.28
CPU:        374.3784
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-02    2 0.38D-02    3 0.35D-02    4 0.25D-02    5 0.31D-02
                      Fermi level = -6.046734789739951E-002
              ........     Total Charge Density =   25.0000000000896     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4163435      -0.2741634D+02
       FREE ENERGY for   5-th iter=  -27.4161714      -0.2741617D+02
        ki=     10.1973505 ha=     45.0484075 xc=     -7.5510210
        lo=    -94.8956734 nl=      0.7672143 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001721
ETOT:   5    -27.41634345  0.4311E-02  0.1367E-03
FTOT:   5    -27.41617138  0.4302E-02  0.1367E-03
     5    4      -27.41634345   0.43108E-02   0.13670E-03    2      6.66
CPU:        381.0436
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.66D-03    2 0.94D-03    3 0.82D-03    4 0.60D-03    5 0.94D-03
                      Fermi level = -5.951493416889497E-002
              ........     Total Charge Density =   25.0000000000814     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4161737      -0.2741617D+02
       FREE ENERGY for   6-th iter=  -27.4160001      -0.2741600D+02
        ki=     10.1901346 ha=     45.1009771 xc=     -7.5492630
        lo=    -94.9423343 nl=      0.7669332 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001736
ETOT:   6    -27.41617369  0.1698E-03  0.1140E-03
FTOT:   6    -27.41600014  0.1712E-03  0.1140E-03
     6    5      -27.41617369   0.16976E-03   0.11403E-03    2      7.98
CPU:        389.0405
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.29D-03    3 0.27D-03    4 0.24D-03    5 0.35D-03
                      Fermi level = -5.863742596266863E-002
              ........     Total Charge Density =   25.0000000000102     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4163355      -0.2741634D+02
       FREE ENERGY for   7-th iter=  -27.4161613      -0.2741616D+02
        ki=     10.1903088 ha=     45.0863555 xc=     -7.5491771
        lo=    -94.9279815 nl=      0.7667801 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001743
ETOT:   7    -27.41633554  0.1618E-03  0.1072E-03
FTOT:   7    -27.41616125  0.1611E-03  0.1072E-03
     7    6      -27.41633554   0.16185E-03   0.10721E-03    2      7.24
CPU:        396.2900
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-03    2 0.12D-02    3 0.12D-02    4 0.93D-03    5 0.93D-03
                      Fermi level = -5.369050297203251E-002
              ........     Total Charge Density =   24.9999999999887     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4169419      -0.2741694D+02
       FREE ENERGY for   8-th iter=  -27.4167734      -0.2741677D+02
        ki=     10.1876549 ha=     44.9484950 xc=     -7.5476801
        lo=    -94.7889418 nl=      0.7661514 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001684
ETOT:   8    -27.41694187  0.6063E-03  0.5547E-04
FTOT:   8    -27.41677343  0.6122E-03  0.5547E-04
     8    7      -27.41694187   0.60634E-03   0.55468E-04    3      7.00
CPU:        403.3055
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.39D-03    3 0.40D-03    4 0.38D-03    5 0.48D-03
                      Fermi level = -5.235938740328940E-002
              ........     Total Charge Density =   25.0000000000654     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4169500      -0.2741695D+02
       FREE ENERGY for   9-th iter=  -27.4167883      -0.2741679D+02
        ki=     10.1907001 ha=     44.9500953 xc=     -7.5483519
        lo=    -94.7931579 nl=      0.7663858 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001618
ETOT:   9    -27.41695002  0.8149E-05  0.4008E-04
FTOT:   9    -27.41678827  0.1483E-04  0.4008E-04
     9    8      -27.41695002   0.81495E-05   0.40077E-04    3      8.93
CPU:        412.2643
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-03    2 0.19D-03    3 0.18D-03    4 0.19D-03    5 0.30D-03
                      Fermi level = -5.180828877187216E-002
              ........     Total Charge Density =   24.9999999999564     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4169433      -0.2741694D+02
       FREE ENERGY for  10-th iter=  -27.4167834      -0.2741678D+02
        ki=     10.1870462 ha=     44.9520950 xc=     -7.5473154
        lo=    -94.7923510 nl=      0.7662032 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001599
ETOT:  10    -27.41694330  0.6724E-05  0.3431E-04
FTOT:  10    -27.41678343  0.4834E-05  0.3431E-04
    10    9      -27.41694330   0.67235E-05   0.34315E-04    3      6.49
CPU:        418.7707
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.75D-04    2 0.12D-03    3 0.13D-03    4 0.16D-03    5 0.24D-03
                      Fermi level = -5.082075222090811E-002
              ........     Total Charge Density =   25.0000000000683     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4169507      -0.2741695D+02
       FREE ENERGY for  11-th iter=  -27.4167936      -0.2741679D+02
        ki=     10.1870221 ha=     44.9425977 xc=     -7.5471881
        lo=    -94.7829570 nl=      0.7661959 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001571
ETOT:  11    -27.41695072  0.7415E-05  0.2669E-04
FTOT:  11    -27.41679359  0.1016E-04  0.2669E-04
    11   10      -27.41695072   0.74154E-05   0.26690E-04    3      6.26
CPU:        425.0467
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-04    2 0.15D-03    3 0.15D-03    4 0.15D-03    5 0.23D-03
                      Fermi level = -4.999667199396333E-002
              ........     Total Charge Density =   24.9999999999317     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4169623      -0.2741696D+02
       FREE ENERGY for  12-th iter=  -27.4168056      -0.2741681D+02
        ki=     10.1871796 ha=     44.9249463 xc=     -7.5470906
        lo=    -94.7656018 nl=      0.7662256 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001567
ETOT:  12    -27.41696229  0.1158E-04  0.9652E-05
FTOT:  12    -27.41680563  0.1204E-04  0.9652E-05
    12   11      -27.41696229   0.11575E-04   0.96524E-05    3      6.93
CPU:        431.9913
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.43D-04    2 0.78D-04    3 0.86D-04    4 0.13D-03    5 0.23D-03
                      Fermi level = -4.953679466213154E-002
              ........     Total Charge Density =   25.0000000000533     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4169633      -0.2741696D+02
       FREE ENERGY for  13-th iter=  -27.4168071      -0.2741681D+02
        ki=     10.1866863 ha=     44.9213211 xc=     -7.5468972
        lo=    -94.7616693 nl=      0.7662171 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001562
ETOT:  13    -27.41696334  0.1051E-05  0.6576E-05
FTOT:  13    -27.41680713  0.1493E-05  0.6576E-05
    13   12      -27.41696334   0.10511E-05   0.65763E-05    3      7.07
CPU:        439.0764
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-04    2 0.55D-04    3 0.50D-04    4 0.70D-04    5 0.13D-03
                      Fermi level = -4.948480929350248E-002
              ........     Total Charge Density =   25.0000000000859     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4169649      -0.2741696D+02
       FREE ENERGY for  14-th iter=  -27.4168087      -0.2741681D+02
        ki=     10.1863319 ha=     44.9186663 xc=     -7.5467767
        lo=    -94.7587743 nl=      0.7662092 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001562
ETOT:  14    -27.41696490  0.1553E-05  0.5418E-05
FTOT:  14    -27.41680868  0.1548E-05  0.5418E-05
    14   13      -27.41696490   0.15526E-05   0.54178E-05    3      6.88
CPU:        445.9706
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.28D-04    2 0.55D-04    3 0.58D-04    4 0.96D-04    5 0.15D-03
                      Fermi level = -4.929507870548212E-002
              ........     Total Charge Density =   24.9999999999314     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4169664      -0.2741697D+02
       FREE ENERGY for  15-th iter=  -27.4168106      -0.2741681D+02
        ki=     10.1859826 ha=     44.9113816 xc=     -7.5466275
        lo=    -94.7512885 nl=      0.7662068 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001558
ETOT:  15    -27.41696636  0.1464E-05  0.3055E-05
FTOT:  15    -27.41681059  0.1916E-05  0.3055E-05
    15   14      -27.41696636   0.14638E-05   0.30551E-05    3      7.31
CPU:        453.2991
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-05    2 0.14D-04    3 0.14D-04    4 0.24D-04    5 0.68D-04
                      Fermi level = -4.927496655438009E-002
              ........     Total Charge Density =   25.0000000000160     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  16-th iter=  -27.4168107      -0.2741681D+02
        ki=     10.1859821 ha=     44.9097237 xc=     -7.5466172
        lo=    -94.7496379 nl=      0.7662042 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001556
ETOT:  16    -27.41696634  0.1723E-07  0.1449E-05
FTOT:  16    -27.41681072  0.1253E-06  0.1449E-05
    16   15      -27.41696634   0.17231E-07   0.14485E-05    3      6.85
CPU:        460.1592
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.81D-05    2 0.11D-04    3 0.14D-04    4 0.24D-04    5 0.62D-04
                      Fermi level = -4.926218884013439E-002
              ........     Total Charge Density =   24.9999999999781     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  17-th iter=  -27.4168108      -0.2741681D+02
        ki=     10.1859727 ha=     44.9092416 xc=     -7.5466102
        lo=    -94.7491530 nl=      0.7662040 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001555
ETOT:  17    -27.41696629  0.4704E-07  0.3955E-06
FTOT:  17    -27.41681076  0.3831E-07  0.3955E-06
    17   16      -27.41696629   0.47040E-07   0.39553E-06    3      6.84
CPU:        467.0113
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-05    2 0.67D-05    3 0.11D-04    4 0.16D-04    5 0.42D-04
                      Fermi level = -4.925446117803973E-002
              ........     Total Charge Density =   24.9999999999027     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  18-th iter=  -27.4168108      -0.2741681D+02
        ki=     10.1859383 ha=     44.9086642 xc=     -7.5465964
        lo=    -94.7485545 nl=      0.7662034 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001555
ETOT:  18    -27.41696631  0.1810E-07  0.1597E-06
FTOT:  18    -27.41681077  0.1394E-07  0.1597E-06
    18   17      -27.41696631   0.18096E-07   0.15973E-06    3      5.96
CPU:        473.0011
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.98D-06    2 0.15D-05    3 0.20D-05    4 0.37D-05    5 0.36D-04
                      Fermi level = -4.925613725708450E-002
              ........     Total Charge Density =   25.0000000000861     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  19-th iter=  -27.4168108      -0.2741681D+02
        ki=     10.1859384 ha=     44.9086750 xc=     -7.5465968
        lo=    -94.7485650 nl=      0.7662034 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001556
ETOT:  19    -27.41696633  0.1605E-07  0.9098E-07
FTOT:  19    -27.41681077  0.7213E-09  0.9098E-07
    19   18      -27.41696633   0.16052E-07   0.90983E-07    3      6.57
CPU:        479.5925
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.67D-06    2 0.92D-06    3 0.10D-05    4 0.19D-05    5 0.25D-04
                      Fermi level = -4.925632756838928E-002
              ........     Total Charge Density =   25.0000000000032     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  20-th iter=  -27.4168108      -0.2741681D+02
        ki=     10.1859417 ha=     44.9087302 xc=     -7.5465979
        lo=    -94.7486224 nl=      0.7662034 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001556
ETOT:  20    -27.41696633  0.5258E-08  0.3981E-07
FTOT:  20    -27.41681077  0.2026E-09  0.3981E-07
    20   19      -27.41696633   0.52581E-08   0.39806E-07    4      6.17
CPU:        485.8009
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.58D-06    2 0.52D-06    3 0.64D-06    4 0.91D-06    5 0.23D-04
                      Fermi level = -4.925624928193845E-002
              ........     Total Charge Density =   25.0000000000929     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  21-th iter=  -27.4168108      -0.2741681D+02
        ki=     10.1859411 ha=     44.9087274 xc=     -7.5465977
        lo=    -94.7486191 nl=      0.7662034 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001556
ETOT:  21    -27.41696634  0.1735E-08  0.1758E-07
FTOT:  21    -27.41681077  0.8305E-10  0.1758E-07
    21   20      -27.41696634   0.17347E-08   0.17575E-07    5      7.78
CPU:        493.5887
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.47D-06    2 0.47D-06    3 0.53D-06    4 0.53D-06    5 0.15D-04
                      Fermi level = -4.925624145640213E-002
              ........     Total Charge Density =   25.0000000000011     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4169663      -0.2741697D+02
       FREE ENERGY for  22-th iter=  -27.4168108      -0.2741681D+02
        ki=     10.1859409 ha=     44.9087244 xc=     -7.5465977
        lo=    -94.7486160 nl=      0.7662034 ew=     19.0173787
        DP=      0.0000000vdW=      0.0000000 en=      0.0001556
ETOT:  22    -27.41696634  0.1931E-09  0.1103E-07
FTOT:  22    -27.41681077  0.5552E-10  0.1103E-07
    22    1      -27.41696634   0.19314E-09   0.11034E-07    6      8.45
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41696634 A.U.
                   FREE ENERGY     =         -27.41681077 A.U.
                KINETIC ENERGY     =          10.18594089 A.U.
                HARTREE ENERGY     =          44.90872436 A.U.
                     XC ENERGY     =          -7.54659766 A.U.
                  LOCAL ENERGY     =         -94.74861602 A.U.
               NONLOCAL ENERGY     =           0.76620343 A.U.
                  EWALD ENERGY     =          19.01737866 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00015557 A.U.

                                         FERMI ENERGY =      -0.04925624
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63919 -0.41033 -0.33187 -0.24429 -0.22554 -0.19782 -0.16931 -0.16706
 -0.15515 -0.08908 -0.08661 -0.05285 -0.01013  0.00191  0.02339  0.04325
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01451  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63683 -0.37047 -0.29763 -0.29372 -0.24826 -0.22874 -0.19631 -0.18272
 -0.13553 -0.12403 -0.06728 -0.05274 -0.05101 -0.01703  0.02418  0.03400
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01666  1.00737  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63681 -0.37065 -0.29873 -0.29327 -0.24746 -0.22834 -0.19935 -0.17919
 -0.13551 -0.12474 -0.06702 -0.05510 -0.04693 -0.01474  0.02253  0.03418
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00014 -0.03484  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63917 -0.41038 -0.33213 -0.24449 -0.22808 -0.19151 -0.17372 -0.16312
 -0.15781 -0.08784 -0.08703 -0.05335 -0.00692  0.00073  0.03698  0.03770
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00682  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63683 -0.37047 -0.29763 -0.29372 -0.24826 -0.22874 -0.19631 -0.18272
 -0.13553 -0.12403 -0.06728 -0.05274 -0.05101 -0.01703  0.02418  0.03400
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01666  1.00737  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63424 -0.33083 -0.26781 -0.26698 -0.25143 -0.23427 -0.22112 -0.20041
 -0.16871 -0.15404 -0.15222 -0.09868 -0.08133 -0.04093 -0.02460  0.02087
                               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 
 -0.63422 -0.33158 -0.27144 -0.26296 -0.25093 -0.23505 -0.21168 -0.21108
 -0.16957 -0.15132 -0.15019 -0.10032 -0.08249 -0.04058 -0.01824  0.01476
                               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 
 -0.63681 -0.37065 -0.29873 -0.29327 -0.24746 -0.22834 -0.19935 -0.17919
 -0.13551 -0.12474 -0.06702 -0.05510 -0.04693 -0.01474  0.02253  0.03418
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00014 -0.03484  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4169663359179        25.0000000000001     
   FTOT(Q) + SM_energy =  -27.4168107700891        25.0000000000001     
 Force on atoms:          22 -TH iterations
     ia=    1   0.0000000343  -0.0000000036  -0.0008318874
     ia=    2  -0.0005782553   0.0005782554  -0.0010420313
     ia=    3   0.0005782522  -0.0005782526  -0.0010420266
     ia=    4   0.0046701488   0.0046701467   0.0026794589
     ia=    5  -0.0046701467  -0.0046701470   0.0026794649
     ia=    6   0.0047138874  -0.0047138848  -0.0012080147
     ia=    7  -0.0047138834   0.0047138867  -0.0012080075
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      4:22           TOTAL CPU TIME =    502.04 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     4    -27.41696634  0.001325  0.001183

    ATOM              COORDINATES                        FORCES
MD:   4
MD:     1 Cl    1.913350    1.913350    3.597811   0.00000 -0.00000 -0.00083
MD:     2 Al   -0.086292    3.912992   -0.022535  -0.00058  0.00058 -0.00104
MD:     3 Al    3.912992   -0.086292   -0.022535   0.00058 -0.00058 -0.00104
MD:     4 Al    0.000000    0.000000   -3.826700   0.00467  0.00467  0.00268
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00467 -0.00467  0.00268
MD:     6 Al    0.000000    3.826700   -7.653400   0.00471 -0.00471 -0.00121
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00471  0.00471 -0.00121
GDIIS:F.D.C=    0.000000 ABSF.=    0.002050
GDIIS:   4
GDIIS:   1    1.913349    1.913350    3.723001   -0.000000  0.000000 -0.000000
GDIIS:   2   -0.013762    3.840462    0.024641   -0.000000 -0.000000 -0.000000
GDIIS:   3    3.840462   -0.013762    0.024640   -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    0.202894

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     18.156383155144190766

 *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:        504.0695
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.48D-01    2 0.48D-01    3 0.39D-01    4 0.27D-01    5 0.24D-01
Residual:    1 0.40D-02    2 0.65D-02    3 0.48D-02    4 0.36D-02    5 0.43D-02
                      Fermi level = -4.944168055800921E-002
              ........     Total Charge Density =   25.0000000000592     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4152694      -0.2741527D+02
       FREE ENERGY for   1-th iter=  -27.4152631      -0.2741526D+02
        ki=     10.1789629 ha=     44.0816813 xc=     -7.5403320
        lo=    -93.0600337 nl=      0.7680690 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0000063
ETOT:   1    -27.41526936  0.1697E-02  0.2060E-02
FTOT:   1    -27.41526310  0.1548E-02  0.2060E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    1      -27.41526936   0.16970E-02   0.20599E-02    1     11.58
CPU:        515.6573
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.15D-01    2 0.22D-01    3 0.15D-01    4 0.14D-01    5 0.16D-01
                      Fermi level = -1.035876737189718E-003
              ........     Total Charge Density =   25.0000000000438     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.1457368      -0.2714574D+02
       FREE ENERGY for   2-th iter=  -27.1456456      -0.2714565D+02
        ki=     10.2439342 ha=     40.9070798 xc=     -7.5351304
        lo=    -89.7019721 nl=      0.7839686 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0000911
ETOT:   2    -27.14573677  0.2695E+00  0.2917E-02
FTOT:   2    -27.14564564  0.2696E+00  0.2917E-02
     2    1      -27.14573677   0.26953E+00   0.29175E-02    0      7.27
CPU:        522.9449
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-02    2 0.81D-02    3 0.52D-02    4 0.54D-02    5 0.11D-01
                      Fermi level = -3.257814739095967E-004
              ........     Total Charge Density =   25.0000000000274     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.0660439      -0.2706604D+02
       FREE ENERGY for   3-th iter=  -27.0659625      -0.2706596D+02
        ki=     10.2730361 ha=     40.4610996 xc=     -7.5389502
        lo=    -89.2054395 nl=      0.7878270 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0000814
ETOT:   3    -27.06604392  0.7969E-01  0.3518E-02
FTOT:   3    -27.06596253  0.7968E-01  0.3518E-02
     3    2      -27.06604392   0.79693E-01   0.35181E-02    1      7.15
CPU:        530.1068
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.78D-02    2 0.13D-01    3 0.13D-01    4 0.15D-01    5 0.16D-01
                      Fermi level = -1.586795630320263E-002
              ........     Total Charge Density =   25.0000000000936     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3959804      -0.2739598D+02
       FREE ENERGY for   4-th iter=  -27.3959773      -0.2739598D+02
        ki=     10.1876221 ha=     43.4918849 xc=     -7.5398947
        lo=    -92.4579687 nl=      0.7659929 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0000031
ETOT:   4    -27.39598037  0.3299E+00  0.1338E-02
FTOT:   4    -27.39597726  0.3300E+00  0.1338E-02
     4    3      -27.39598037   0.32994E+00   0.13384E-02    0      7.41
CPU:        537.5311
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.62D-02    2 0.10D-01    3 0.94D-02    4 0.67D-02    5 0.83D-02
                      Fermi level = -2.239281547337226E-002
              ........     Total Charge Density =   25.0000000000203     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4051607      -0.2740516D+02
       FREE ENERGY for   5-th iter=  -27.4052374      -0.2740524D+02
        ki=     10.1343165 ha=     43.8388642 xc=     -7.5243941
        lo=    -92.7762221 nl=      0.7658917 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000767
ETOT:   5    -27.40516071  0.9180E-02  0.5190E-03
FTOT:   5    -27.40523740  0.9260E-02  0.5190E-03
     5    4      -27.40516071   0.91803E-02   0.51902E-03    2      7.17
CPU:        544.7200
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.24D-02    2 0.33D-02    3 0.28D-02    4 0.20D-02    5 0.33D-02
                      Fermi level = -2.382071724084678E-002
              ........     Total Charge Density =   24.9999999999702     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4074466      -0.2740745D+02
       FREE ENERGY for   6-th iter=  -27.4075226      -0.2740752D+02
        ki=     10.1622365 ha=     43.5631604 xc=     -7.5312840
        lo=    -92.5248121 nl=      0.7668695 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000760
ETOT:   6    -27.40744661  0.2286E-02  0.3168E-03
FTOT:   6    -27.40752260  0.2285E-02  0.3168E-03
     6    5      -27.40744661   0.22859E-02   0.31681E-03    2      5.82
CPU:        550.5604
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.78D-03    2 0.12D-02    3 0.11D-02    4 0.93D-03    5 0.15D-02
                      Fermi level = -2.698715934587559E-002
              ........     Total Charge Density =   25.0000000000282     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4101438      -0.2741014D+02
       FREE ENERGY for   7-th iter=  -27.4101906      -0.2741019D+02
        ki=     10.1591411 ha=     43.6227294 xc=     -7.5309619
        lo=    -92.5846401 nl=      0.7672045 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=     -0.0000468
ETOT:   7    -27.41014381  0.2697E-02  0.2870E-03
FTOT:   7    -27.41019060  0.2668E-02  0.2870E-03
     7    6      -27.41014381   0.26972E-02   0.28702E-03    2      6.18
CPU:        556.7499
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-02    2 0.24D-02    3 0.24D-02    4 0.21D-02    5 0.22D-02
                      Fermi level = -3.689221461867470E-002
              ........     Total Charge Density =   24.9999999999372     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4149583      -0.2741496D+02
       FREE ENERGY for   8-th iter=  -27.4149161      -0.2741492D+02
        ki=     10.1571628 ha=     43.8839684 xc=     -7.5322768
        lo=    -92.8480346 nl=      0.7678387 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0000422
ETOT:   8    -27.41495828  0.4814E-02  0.1455E-03
FTOT:   8    -27.41491612  0.4726E-02  0.1455E-03
     8    7      -27.41495828   0.48145E-02   0.14547E-03    2      6.14
CPU:        562.9165
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.50D-03    2 0.95D-03    3 0.11D-02    4 0.10D-02    5 0.14D-02
                      Fermi level = -4.141185854375465E-002
              ........     Total Charge Density =   24.9999999999024     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4154688      -0.2741547D+02
       FREE ENERGY for   9-th iter=  -27.4153733      -0.2741537D+02
        ki=     10.1562646 ha=     43.9495545 xc=     -7.5328733
        lo=    -92.9124258 nl=      0.7676280 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0000955
ETOT:   9    -27.41546882  0.5105E-03  0.1090E-03
FTOT:   9    -27.41537332  0.4572E-03  0.1090E-03
     9    8      -27.41546882   0.51053E-03   0.10900E-03    2      7.43
CPU:        570.3721
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-03    2 0.42D-03    3 0.44D-03    4 0.49D-03    5 0.79D-03
                      Fermi level = -4.405060737021021E-002
              ........     Total Charge Density =   25.0000000000060     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4155654      -0.2741557D+02
       FREE ENERGY for  10-th iter=  -27.4154589      -0.2741546D+02
        ki=     10.1617940 ha=     43.9872513 xc=     -7.5348193
        lo=    -92.9538680 nl=      0.7676935 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001065
ETOT:  10    -27.41556541  0.9660E-04  0.7555E-04
FTOT:  10    -27.41545892  0.8560E-04  0.7555E-04
    10    9      -27.41556541   0.96598E-04   0.75549E-04    3      7.65
CPU:        578.0365
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.23D-03    2 0.30D-03    3 0.32D-03    4 0.41D-03    5 0.70D-03
                      Fermi level = -4.578373938557893E-002
              ........     Total Charge Density =   24.9999999999918     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4155355      -0.2741554D+02
       FREE ENERGY for  11-th iter=  -27.4154314      -0.2741543D+02
        ki=     10.1616418 ha=     43.9736685 xc=     -7.5348755
        lo=    -92.9399325 nl=      0.7675791 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001040
ETOT:  11    -27.41553546  0.2996E-04  0.5097E-04
FTOT:  11    -27.41543141  0.2751E-04  0.5097E-04
    11   10      -27.41553546   0.29955E-04   0.50973E-04    3      7.16
CPU:        585.2176
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.21D-03    2 0.34D-03    3 0.36D-03    4 0.40D-03    5 0.60D-03
                      Fermi level = -4.873514534585682E-002
              ........     Total Charge Density =   24.9999999999564     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4156287      -0.2741563D+02
       FREE ENERGY for  12-th iter=  -27.4155107      -0.2741551D+02
        ki=     10.1656694 ha=     44.0253607 xc=     -7.5364883
        lo=    -92.9943076 nl=      0.7677539 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001180
ETOT:  12    -27.41562873  0.9327E-04  0.3314E-04
FTOT:  12    -27.41551072  0.7931E-04  0.3314E-04
    12   11      -27.41562873   0.93272E-04   0.33138E-04    3      7.13
CPU:        592.3704
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.93D-04    2 0.18D-03    3 0.17D-03    4 0.16D-03    5 0.36D-03
                      Fermi level = -4.865910563013189E-002
              ........     Total Charge Density =   25.0000000000574     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4156386      -0.2741564D+02
       FREE ENERGY for  13-th iter=  -27.4155185      -0.2741552D+02
        ki=     10.1645490 ha=     44.0300560 xc=     -7.5362099
        lo=    -92.9981055 nl=      0.7676887 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001201
ETOT:  13    -27.41563856  0.9829E-05  0.2134E-04
FTOT:  13    -27.41551848  0.7756E-05  0.2134E-04
    13   12      -27.41563856   0.98287E-05   0.21341E-04    3      6.42
CPU:        598.8123
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.54D-04    2 0.95D-04    3 0.92D-04    4 0.12D-03    5 0.25D-03
                      Fermi level = -4.903529313046484E-002
              ........     Total Charge Density =   25.0000000000904     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4156482      -0.2741565D+02
       FREE ENERGY for  14-th iter=  -27.4155293      -0.2741553D+02
        ki=     10.1657725 ha=     44.0385514 xc=     -7.5366151
        lo=    -93.0075069 nl=      0.7677667 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001189
ETOT:  14    -27.41564820  0.9641E-05  0.1546E-04
FTOT:  14    -27.41552929  0.1081E-04  0.1546E-04
    14   13      -27.41564820   0.96407E-05   0.15465E-04    3      6.49
CPU:        605.3200
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.43D-04    2 0.75D-04    3 0.10D-03    4 0.15D-03    5 0.25D-03
                      Fermi level = -4.968433433030769E-002
              ........     Total Charge Density =   25.0000000000397     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4156605      -0.2741566D+02
       FREE ENERGY for  15-th iter=  -27.4155370      -0.2741554D+02
        ki=     10.1661613 ha=     44.0530248 xc=     -7.5368625
        lo=    -93.0221205 nl=      0.7677533 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001234
ETOT:  15    -27.41566048  0.1228E-04  0.1030E-04
FTOT:  15    -27.41553704  0.7749E-05  0.1030E-04
    15   14      -27.41566048   0.12278E-04   0.10297E-04    3      6.58
CPU:        611.9175
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.36D-04    2 0.63D-04    3 0.10D-03    4 0.19D-03    5 0.28D-03
                      Fermi level = -4.971292071937040E-002
              ........     Total Charge Density =   24.9999999999767     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4156636      -0.2741566D+02
       FREE ENERGY for  16-th iter=  -27.4155404      -0.2741554D+02
        ki=     10.1663693 ha=     44.0565029 xc=     -7.5369325
        lo=    -93.0257311 nl=      0.7677446 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001233
ETOT:  16    -27.41566364  0.3165E-05  0.6418E-05
FTOT:  16    -27.41554036  0.3318E-05  0.6418E-05
    16   15      -27.41566364   0.31647E-05   0.64178E-05    3      6.54
CPU:        618.4847
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.32D-04    2 0.57D-04    3 0.90D-04    4 0.17D-03    5 0.26D-03
                      Fermi level = -4.986036346196142E-002
              ........     Total Charge Density =   25.0000000000743     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4156651      -0.2741567D+02
       FREE ENERGY for  17-th iter=  -27.4155417      -0.2741554D+02
        ki=     10.1664979 ha=     44.0583572 xc=     -7.5369680
        lo=    -93.0276811 nl=      0.7677458 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001234
ETOT:  17    -27.41566515  0.1507E-05  0.2596E-05
FTOT:  17    -27.41554175  0.1389E-05  0.2596E-05
    17   16      -27.41566515   0.15072E-05   0.25965E-05    3      6.67
CPU:        625.1747
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.16D-04    2 0.21D-04    3 0.28D-04    4 0.49D-04    5 0.10D-03
                      Fermi level = -4.995928020172118E-002
              ........     Total Charge Density =   25.0000000000713     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4156660      -0.2741567D+02
       FREE ENERGY for  18-th iter=  -27.4155419      -0.2741554D+02
        ki=     10.1666737 ha=     44.0614849 xc=     -7.5370401
        lo=    -93.0309229 nl=      0.7677552 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001240
ETOT:  18    -27.41566595  0.8032E-06  0.1123E-05
FTOT:  18    -27.41554192  0.1716E-06  0.1123E-05
    18   17      -27.41566595   0.80325E-06   0.11228E-05    3      6.60
CPU:        631.7936
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.57D-05    2 0.10D-04    3 0.11D-04    4 0.18D-04    5 0.53D-04
                      Fermi level = -4.994915888120359E-002
              ........     Total Charge Density =   24.9999999999621     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4156660      -0.2741567D+02
       FREE ENERGY for  19-th iter=  -27.4155419      -0.2741554D+02
        ki=     10.1666141 ha=     44.0615704 xc=     -7.5370223
        lo=    -93.0309649 nl=      0.7677535 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001241
ETOT:  19    -27.41566601  0.5784E-07  0.6029E-06
FTOT:  19    -27.41554195  0.2730E-07  0.6029E-06
    19   18      -27.41566601   0.57843E-07   0.60293E-06    3      3.89
CPU:        635.6978
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-05    2 0.54D-05    3 0.59D-05    4 0.10D-04    5 0.39D-04
                      Fermi level = -4.995062470625956E-002
              ........     Total Charge Density =   25.0000000000553     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4156660      -0.2741567D+02
       FREE ENERGY for  20-th iter=  -27.4155420      -0.2741554D+02
        ki=     10.1666180 ha=     44.0614908 xc=     -7.5370231
        lo=    -93.0308898 nl=      0.7677549 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001241
ETOT:  20    -27.41566601  0.2745E-08  0.2592E-06
FTOT:  20    -27.41554196  0.6753E-08  0.2592E-06
    20   19      -27.41566601   0.27448E-08   0.25915E-06    4      7.36
CPU:        643.1030
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-05    2 0.20D-05    3 0.26D-05    4 0.47D-05    5 0.25D-04
                      Fermi level = -4.995657192228026E-002
              ........     Total Charge Density =   24.9999999999369     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4156660      -0.2741567D+02
       FREE ENERGY for  21-th iter=  -27.4155420      -0.2741554D+02
        ki=     10.1666379 ha=     44.0617545 xc=     -7.5370305
        lo=    -93.0311670 nl=      0.7677558 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001241
ETOT:  21    -27.41566603  0.1962E-07  0.1005E-06
FTOT:  21    -27.41554196  0.2389E-08  0.1005E-06
    21   20      -27.41566603   0.19622E-07   0.10055E-06    4      7.26
CPU:        650.3695
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.58D-06    2 0.64D-06    3 0.75D-06    4 0.15D-05    5 0.17D-04
                      Fermi level = -4.995631545289109E-002
              ........     Total Charge Density =   24.9999999999269     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4156660      -0.2741567D+02
       FREE ENERGY for  22-th iter=  -27.4155420      -0.2741554D+02
        ki=     10.1666378 ha=     44.0617765 xc=     -7.5370305
        lo=    -93.0311890 nl=      0.7677559 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001241
ETOT:  22    -27.41566602  0.2868E-08  0.6634E-07
FTOT:  22    -27.41554196  0.1084E-09  0.6634E-07
    22    1      -27.41566602   0.28679E-08   0.66341E-07    5      6.84
CPU:        657.2203
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-06    2 0.59D-06    3 0.65D-06    4 0.98D-06    5 0.14D-04
                      Fermi level = -4.995607685584706E-002
              ........     Total Charge Density =   24.9999999999641     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  23-th iter=  -27.4156660      -0.2741567D+02
       FREE ENERGY for  23-th iter=  -27.4155420      -0.2741554D+02
        ki=     10.1666374 ha=     44.0617783 xc=     -7.5370304
        lo=    -93.0311902 nl=      0.7677557 ew=     18.1563832
        DP=      0.0000000vdW=      0.0000000 en=      0.0001241
ETOT:  23    -27.41566603  0.1009E-08  0.4482E-07
FTOT:  23    -27.41554196  0.1076E-09  0.4482E-07
    23    2      -27.41566603   0.10093E-08   0.44823E-07    6      6.92
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41566603 A.U.
                   FREE ENERGY     =         -27.41554196 A.U.
                KINETIC ENERGY     =          10.16663736 A.U.
                HARTREE ENERGY     =          44.06177833 A.U.
                     XC ENERGY     =          -7.53703037 A.U.
                  LOCAL ENERGY     =         -93.03119024 A.U.
               NONLOCAL ENERGY     =           0.76775574 A.U.
                  EWALD ENERGY     =          18.15638316 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00012407 A.U.

                                         FERMI ENERGY =      -0.04995608
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63821 -0.40885 -0.33209 -0.24586 -0.22230 -0.19560 -0.16802 -0.16550
 -0.15654 -0.08885 -0.08679 -0.05245 -0.00850  0.00325  0.02204  0.04246
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03539  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63593 -0.36887 -0.29836 -0.29117 -0.24703 -0.22870 -0.19475 -0.18266
 -0.13438 -0.12470 -0.06735 -0.05210 -0.05096 -0.01761  0.02466  0.03485
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03092  0.87087  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63591 -0.36901 -0.29903 -0.29105 -0.24665 -0.22809 -0.19786 -0.17907
 -0.13444 -0.12522 -0.06760 -0.05232 -0.04852 -0.01586  0.02261  0.03586
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03513  0.03328  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63820 -0.40889 -0.33231 -0.24602 -0.22494 -0.18972 -0.17150 -0.16215
 -0.15907 -0.08764 -0.08708 -0.05311 -0.00567  0.00224  0.03423  0.03654
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02420  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63593 -0.36887 -0.29836 -0.29117 -0.24703 -0.22870 -0.19475 -0.18266
 -0.13438 -0.12470 -0.06735 -0.05210 -0.05096 -0.01761  0.02466  0.03485
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03092  0.87087  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63339 -0.32926 -0.26974 -0.26391 -0.24792 -0.23276 -0.22109 -0.19976
 -0.16567 -0.15438 -0.15263 -0.09978 -0.08152 -0.04305 -0.02400  0.01869
                               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 -0.00001  0.00000  0.00000
 NKP=    7  NGP=      1937  K=(  0.51310  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63336 -0.32985 -0.27202 -0.26070 -0.24897 -0.23342 -0.21074 -0.21051
 -0.16648 -0.15136 -0.15127 -0.10097 -0.08315 -0.04109 -0.02017  0.01424
                               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 
 -0.63591 -0.36901 -0.29903 -0.29105 -0.24665 -0.22809 -0.19786 -0.17907
 -0.13444 -0.12522 -0.06760 -0.05232 -0.04852 -0.01586  0.02261  0.03586
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03513  0.03328  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4156660250398        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4155419580148        25.0000000000000     
 Force on atoms:          23 -TH iterations
     ia=    1   0.0000000180   0.0000000299  -0.0017818638
     ia=    2  -0.0050337196   0.0050337151  -0.0028303306
     ia=    3   0.0050337038  -0.0050337077  -0.0028303374
     ia=    4   0.0031531544   0.0031531521   0.0040727168
     ia=    5  -0.0031531539  -0.0031531554   0.0040727230
     ia=    6   0.0040088054  -0.0040088120  -0.0003593096
     ia=    7  -0.0040088121   0.0040088085  -0.0003593019
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      5:23           TOTAL CPU TIME =    664.14 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     5    -27.41566603  0.007661  0.006339

    ATOM              COORDINATES                        FORCES
MD:   5
MD:     1 Cl    1.913349    1.913350    3.723001   0.00000  0.00000 -0.00178
MD:     2 Al   -0.013762    3.840462    0.024641  -0.00503  0.00503 -0.00283
MD:     3 Al    3.840462   -0.013762    0.024640   0.00503 -0.00503 -0.00283
MD:     4 Al    0.000000    0.000000   -3.826700   0.00315  0.00315  0.00407
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00315 -0.00315  0.00407
MD:     6 Al    0.000000    3.826700   -7.653400   0.00401 -0.00401 -0.00036
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00401  0.00401 -0.00036
GDIIS:F.D.C=    0.000000 ABSF.=    0.010980
GDIIS:   5
GDIIS:   1    1.913354    1.913349    3.522557   -0.000000 -0.000000 -0.000000
GDIIS:   2   -0.078405    3.905105   -0.097862    0.000000 -0.000000 -0.000000
GDIIS:   3    3.905105   -0.078405   -0.097861    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    0.294799

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     19.642969286680056484

 *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:        665.2169
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.67D-01    2 0.70D-01    3 0.64D-01    4 0.49D-01    5 0.41D-01
Residual:    1 0.45D-02    2 0.82D-02    3 0.66D-02    4 0.49D-02    5 0.52D-02
                      Fermi level = -5.026013574520247E-002
              ........     Total Charge Density =   24.9999999999339     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4165932      -0.2741659D+02
       FREE ENERGY for   1-th iter=  -27.4164432      -0.2741644D+02
        ki=     10.1913995 ha=     45.5181652 xc=     -7.5523917
        lo=    -95.9793155 nl=      0.7625799 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001500
ETOT:   1    -27.41659324  0.9272E-03  0.3257E-02
FTOT:   1    -27.41644322  0.9013E-03  0.3257E-02

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    2      -27.41659324   0.92721E-03   0.32566E-02    1     12.08
CPU:        677.3071
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.79D-02    2 0.13D-01    3 0.31D-01    4 0.37D-01    5 0.38D-01
                      Fermi level = -0.124208330297482     
              ........     Total Charge Density =   25.0000000000138     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -26.4610724      -0.2646107D+02
       FREE ENERGY for   2-th iter=  -26.4609153      -0.2646092D+02
        ki=      9.7647000 ha=     50.2559542 xc=     -7.4523094
        lo=    -99.4274148 nl=      0.7550284 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001571
ETOT:   2    -26.46107236  0.9555E+00  0.5532E-02
FTOT:   2    -26.46091530  0.9555E+00  0.5532E-02
     2    1      -26.46107236   0.95552E+00   0.55318E-02    0      6.26
CPU:        683.5729
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.35D-02    2 0.41D-02    3 0.14D-01    4 0.16D-01    5 0.22D-01
                      Fermi level = -0.125907970672660     
              ........     Total Charge Density =   25.0000000000818     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -25.8391977      -0.2583920D+02
       FREE ENERGY for   3-th iter=  -25.8393774      -0.2583938D+02
        ki=      9.5421636 ha=     51.4621953 xc=     -7.3899448
        lo=    -99.8368731 nl=      0.7402921 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001798
ETOT:   3    -25.83919766  0.6219E+00  0.7351E-02
FTOT:   3    -25.83937742  0.6215E+00  0.7351E-02
     3    2      -25.83919766   0.62187E+00   0.73512E-02    0      5.98
CPU:        689.5566
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-01    2 0.15D-01    3 0.24D-01    4 0.23D-01    5 0.18D-01
                      Fermi level = -0.111456928838981     
              ........     Total Charge Density =   24.9999999999605     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.0018849      -0.2700188D+02
       FREE ENERGY for   4-th iter=  -27.0018191      -0.2700182D+02
        ki=      9.7327468 ha=     47.2508524 xc=     -7.4336827
        lo=    -96.9396406 nl=      0.7448699 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0000658
ETOT:   4    -27.00188487  0.1163E+01  0.3628E-02
FTOT:   4    -27.00181908  0.1162E+01  0.3628E-02
     4    3      -27.00188487   0.11627E+01   0.36285E-02    0      5.88
CPU:        695.4479
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-02    2 0.11D-01    3 0.16D-01    4 0.14D-01    5 0.12D-01
                      Fermi level = -9.615890743955688E-002
              ........     Total Charge Density =   24.9999999999462     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.3325045      -0.2733250D+02
       FREE ENERGY for   5-th iter=  -27.3326192      -0.2733262D+02
        ki=     10.1191040 ha=     46.8747460 xc=     -7.5413304
        lo=    -97.1845706 nl=      0.7565773 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001147
ETOT:   5    -27.33250450  0.3306E+00  0.1511E-02
FTOT:   5    -27.33261916  0.3308E+00  0.1511E-02
     5    4      -27.33250450   0.33062E+00   0.15111E-02    0      6.36
CPU:        701.8236
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.31D-02    2 0.50D-02    3 0.73D-02    4 0.75D-02    5 0.78D-02
                      Fermi level = -8.319204279085174E-002
              ........     Total Charge Density =   24.9999999999643     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.3922868      -0.2739229D+02
       FREE ENERGY for   6-th iter=  -27.3924124      -0.2739241D+02
        ki=     10.0969104 ha=     45.7831565 xc=     -7.5298157
        lo=    -96.1432527 nl=      0.7577455 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001256
ETOT:   6    -27.39228679  0.5978E-01  0.1103E-02
FTOT:   6    -27.39241242  0.5979E-01  0.1103E-02
     6    5      -27.39228679   0.59782E-01   0.11031E-02    1      6.95
CPU:        708.7806
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.26D-02    2 0.51D-02    3 0.58D-02    4 0.54D-02    5 0.57D-02
                      Fermi level = -7.309700944428166E-002
              ........     Total Charge Density =   25.0000000000125     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4143483      -0.2741435D+02
       FREE ENERGY for   7-th iter=  -27.4142970      -0.2741430D+02
        ki=     10.2204403 ha=     45.7162649 xc=     -7.5632937
        lo=    -96.1940927 nl=      0.7633636 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0000513
ETOT:   7    -27.41434829  0.2206E-01  0.3808E-03
FTOT:   7    -27.41429699  0.2188E-01  0.3808E-03
     7    6      -27.41434829   0.22062E-01   0.38080E-03    2      5.88
CPU:        714.6844
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-02    2 0.16D-02    3 0.17D-02    4 0.20D-02    5 0.25D-02
                      Fermi level = -6.968662604310331E-002
              ........     Total Charge Density =   25.0000000000151     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4152451      -0.2741525D+02
       FREE ENERGY for   8-th iter=  -27.4151432      -0.2741514D+02
        ki=     10.2165049 ha=     45.7902631 xc=     -7.5621521
        lo=    -96.2663327 nl=      0.7635024 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001019
ETOT:   8    -27.41524510  0.8968E-03  0.2489E-03
FTOT:   8    -27.41514321  0.8462E-03  0.2489E-03
     8    7      -27.41524510   0.89681E-03   0.24892E-03    2      7.44
CPU:        722.1397
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.72D-03    2 0.11D-02    3 0.11D-02    4 0.12D-02    5 0.14D-02
                      Fermi level = -6.461280663394782E-002
              ........     Total Charge Density =   25.0000000000563     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4161899      -0.2741619D+02
       FREE ENERGY for   9-th iter=  -27.4160543      -0.2741605D+02
        ki=     10.2195655 ha=     45.7157640 xc=     -7.5624291
        lo=    -96.1955006 nl=      0.7634411 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001357
ETOT:   9    -27.41618994  0.9448E-03  0.2016E-03
FTOT:   9    -27.41605427  0.9111E-03  0.2016E-03
     9    8      -27.41618994   0.94485E-03   0.20160E-03    2      6.45
CPU:        728.6077
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.56D-03    2 0.11D-02    3 0.11D-02    4 0.13D-02    5 0.14D-02
                      Fermi level = -5.864858301777709E-002
              ........     Total Charge Density =   25.0000000000894     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4167177      -0.2741672D+02
       FREE ENERGY for  10-th iter=  -27.4165613      -0.2741656D+02
        ki=     10.2155539 ha=     45.6544169 xc=     -7.5603309
        lo=    -96.1326789 nl=      0.7633521 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001564
ETOT:  10    -27.41671770  0.5278E-03  0.1253E-03
FTOT:  10    -27.41656133  0.5071E-03  0.1253E-03
    10    9      -27.41671770   0.52776E-03   0.12527E-03    2      6.55
CPU:        735.1701
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.44D-03    2 0.81D-03    3 0.75D-03    4 0.86D-03    5 0.11D-02
                      Fermi level = -5.474043945288352E-002
              ........     Total Charge Density =   25.0000000000015     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4168724      -0.2741687D+02
       FREE ENERGY for  11-th iter=  -27.4167137      -0.2741671D+02
        ki=     10.2171279 ha=     45.6063481 xc=     -7.5600864
        lo=    -96.0870786 nl=      0.7638474 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001587
ETOT:  11    -27.41687235  0.1547E-03  0.6499E-04
FTOT:  11    -27.41671366  0.1523E-03  0.6499E-04
    11   10      -27.41687235   0.15465E-03   0.64987E-04    3      6.60
CPU:        741.7820
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.36D-03    3 0.31D-03    4 0.36D-03    5 0.62D-03
                      Fermi level = -5.262523730891894E-002
              ........     Total Charge Density =   25.0000000000428     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4169153      -0.2741692D+02
       FREE ENERGY for  12-th iter=  -27.4167554      -0.2741676D+02
        ki=     10.2143190 ha=     45.5857583 xc=     -7.5590181
        lo=    -96.0647320 nl=      0.7637883 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001599
ETOT:  12    -27.41691526  0.4291E-04  0.3996E-04
FTOT:  12    -27.41675541  0.4176E-04  0.3996E-04
    12   11      -27.41691526   0.42909E-04   0.39963E-04    3      6.62
CPU:        748.4167
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.12D-03    2 0.32D-03    3 0.28D-03    4 0.32D-03    5 0.52D-03
                      Fermi level = -5.171760478070547E-002
              ........     Total Charge Density =   25.0000000000660     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4169557      -0.2741696D+02
       FREE ENERGY for  13-th iter=  -27.4167955      -0.2741680D+02
        ki=     10.2116580 ha=     45.5663320 xc=     -7.5580552
        lo=    -96.0436030 nl=      0.7637432 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001602
ETOT:  13    -27.41695573  0.4047E-04  0.2648E-04
FTOT:  13    -27.41679552  0.4011E-04  0.2648E-04
    13   12      -27.41695573   0.40467E-04   0.26481E-04    3      6.58
CPU:        755.0122
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.93D-04    2 0.21D-03    3 0.21D-03    4 0.30D-03    5 0.45D-03
                      Fermi level = -5.068011223984489E-002
              ........     Total Charge Density =   24.9999999999419     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4169923      -0.2741699D+02
       FREE ENERGY for  14-th iter=  -27.4168315      -0.2741683D+02
        ki=     10.2094752 ha=     45.5373114 xc=     -7.5571641
        lo=    -96.0133060 nl=      0.7637219 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001608
ETOT:  14    -27.41699231  0.3658E-04  0.1851E-04
FTOT:  14    -27.41683155  0.3603E-04  0.1851E-04
    14   13      -27.41699231   0.36576E-04   0.18508E-04    3      6.33
CPU:        761.3566
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.41D-04    2 0.70D-04    3 0.78D-04    4 0.14D-03    5 0.30D-03
                      Fermi level = -5.050482689749071E-002
              ........     Total Charge Density =   25.0000000000520     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4169995      -0.2741700D+02
       FREE ENERGY for  15-th iter=  -27.4168386      -0.2741684D+02
        ki=     10.2089915 ha=     45.5270873 xc=     -7.5569499
        lo=    -96.0028163 nl=      0.7637186 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001609
ETOT:  15    -27.41699953  0.7226E-05  0.1034E-04
FTOT:  15    -27.41683862  0.7075E-05  0.1034E-04
    15   14      -27.41699953   0.72261E-05   0.10337E-04    3      6.13
CPU:        767.5005
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.40D-04    2 0.66D-04    3 0.76D-04    4 0.13D-03    5 0.25D-03
                      Fermi level = -5.013333700616203E-002
              ........     Total Charge Density =   25.0000000000553     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4170026      -0.2741700D+02
       FREE ENERGY for  16-th iter=  -27.4168416      -0.2741684D+02
        ki=     10.2081477 ha=     45.5162506 xc=     -7.5566164
        lo=    -95.9914392 nl=      0.7636854 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  16    -27.41700261  0.3072E-05  0.3427E-05
FTOT:  16    -27.41684162  0.3002E-05  0.3427E-05
    16   15      -27.41700261   0.30722E-05   0.34268E-05    3      5.78
CPU:        773.3055
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-04    2 0.18D-04    3 0.20D-04    4 0.46D-04    5 0.17D-03
                      Fermi level = -5.008416006801135E-002
              ........     Total Charge Density =   25.0000000000353     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4170028      -0.2741700D+02
       FREE ENERGY for  17-th iter=  -27.4168417      -0.2741684D+02
        ki=     10.2079557 ha=     45.5143199 xc=     -7.5565496
        lo=    -95.9893740 nl=      0.7636760 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  17    -27.41700276  0.1525E-06  0.1798E-05
FTOT:  17    -27.41684173  0.1076E-06  0.1798E-05
    17   16      -27.41700276   0.15253E-06   0.17982E-05    3      6.47
CPU:        779.7922
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.10D-04    2 0.17D-04    3 0.19D-04    4 0.33D-04    5 0.13D-03
                      Fermi level = -5.007970049644483E-002
              ........     Total Charge Density =   25.0000000000478     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4170028      -0.2741700D+02
       FREE ENERGY for  18-th iter=  -27.4168418      -0.2741684D+02
        ki=     10.2079937 ha=     45.5146223 xc=     -7.5565583
        lo=    -95.9897051 nl=      0.7636753 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  18    -27.41700281  0.4776E-07  0.5824E-06
FTOT:  18    -27.41684177  0.3869E-07  0.5824E-06
    18   17      -27.41700281   0.47756E-07   0.58240E-06    3      6.94
CPU:        786.7693
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.90D-05    2 0.10D-04    3 0.13D-04    4 0.20D-04    5 0.12D-03
                      Fermi level = -5.007145481837010E-002
              ........     Total Charge Density =   25.0000000000129     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4170028      -0.2741700D+02
       FREE ENERGY for  19-th iter=  -27.4168418      -0.2741684D+02
        ki=     10.2079751 ha=     45.5139546 xc=     -7.5565473
        lo=    -95.9890313 nl=      0.7636768 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  19    -27.41700284  0.3439E-07  0.3370E-06
FTOT:  19    -27.41684179  0.2469E-07  0.3370E-06
    19   18      -27.41700284   0.34388E-07   0.33704E-06    3      7.13
CPU:        793.9359
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.22D-05    2 0.22D-05    3 0.29D-05    4 0.48D-05    5 0.84D-04
                      Fermi level = -5.007221273311067E-002
              ........     Total Charge Density =   24.9999999999308     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4170028      -0.2741700D+02
       FREE ENERGY for  20-th iter=  -27.4168418      -0.2741684D+02
        ki=     10.2079672 ha=     45.5137223 xc=     -7.5565444
        lo=    -95.9887944 nl=      0.7636772 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  20    -27.41700284  0.1200E-08  0.1749E-06
FTOT:  20    -27.41684180  0.3122E-08  0.1749E-06
    20   19      -27.41700284   0.12002E-08   0.17488E-06    4      7.29
CPU:        801.2366
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.74D-06    2 0.97D-06    3 0.11D-05    4 0.22D-05    5 0.82D-04
                      Fermi level = -5.007198751678731E-002
              ........     Total Charge Density =   24.9999999999243     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4170028      -0.2741700D+02
       FREE ENERGY for  21-th iter=  -27.4168418      -0.2741684D+02
        ki=     10.2079675 ha=     45.5137465 xc=     -7.5565446
        lo=    -95.9888184 nl=      0.7636768 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  21    -27.41700284  0.7245E-09  0.9115E-07
FTOT:  21    -27.41684180  0.4139E-09  0.9115E-07
    21   20      -27.41700284   0.72455E-09   0.91146E-07    5      6.59
CPU:        807.8324
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-06    2 0.57D-06    3 0.64D-06    4 0.99D-06    5 0.65D-04
                      Fermi level = -5.007192633484169E-002
              ........     Total Charge Density =   24.9999999999071     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4170028      -0.2741700D+02
       FREE ENERGY for  22-th iter=  -27.4168418      -0.2741684D+02
        ki=     10.2079655 ha=     45.5137325 xc=     -7.5565440
        lo=    -95.9888029 nl=      0.7636766 ew=     19.6429693
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  22    -27.41700284  0.1257E-09  0.5865E-07
FTOT:  22    -27.41684180  0.1177E-09  0.5865E-07
    22    1      -27.41700284   0.12573E-09   0.58653E-07    6      6.89
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41700284 A.U.
                   FREE ENERGY     =         -27.41684180 A.U.
                KINETIC ENERGY     =          10.20796555 A.U.
                HARTREE ENERGY     =          45.51373252 A.U.
                     XC ENERGY     =          -7.55654396 A.U.
                  LOCAL ENERGY     =         -95.98880288 A.U.
               NONLOCAL ENERGY     =           0.76367664 A.U.
                  EWALD ENERGY     =          19.64296929 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00016104 A.U.

                                         FERMI ENERGY =      -0.05007193
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63996 -0.41267 -0.33253 -0.24471 -0.22648 -0.19874 -0.17157 -0.16795
 -0.15523 -0.08953 -0.08747 -0.05218 -0.01278 -0.00016  0.02435  0.04399
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02970  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63760 -0.37287 -0.29818 -0.29624 -0.24859 -0.22942 -0.19699 -0.18366
 -0.13646 -0.12445 -0.06678 -0.05439 -0.05174 -0.01588  0.02353  0.03188
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00463  0.99838  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63758 -0.37306 -0.29924 -0.29581 -0.24784 -0.22890 -0.20029 -0.18001
 -0.13622 -0.12535 -0.06644 -0.05678 -0.04770 -0.01355  0.02213  0.03184
                               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 -0.03522  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63995 -0.41272 -0.33279 -0.24490 -0.22893 -0.19280 -0.17505 -0.16478
 -0.15781 -0.08896 -0.08729 -0.05267 -0.00933 -0.00141  0.03843  0.03904
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.03470  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63760 -0.37287 -0.29818 -0.29624 -0.24859 -0.22942 -0.19699 -0.18366
 -0.13646 -0.12445 -0.06678 -0.05439 -0.05174 -0.01588  0.02353  0.03188
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.00463  0.99838  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63500 -0.33329 -0.26899 -0.26875 -0.25336 -0.23521 -0.22185 -0.20108
 -0.17056 -0.15495 -0.15325 -0.09804 -0.08183 -0.03992 -0.02346  0.02264
                               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 
 -0.63498 -0.33405 -0.27197 -0.26510 -0.25334 -0.23614 -0.21200 -0.21171
 -0.17162 -0.15248 -0.15088 -0.09973 -0.08291 -0.03965 -0.01684  0.01633
                               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 
 -0.63758 -0.37306 -0.29924 -0.29581 -0.24784 -0.22890 -0.20029 -0.18001
 -0.13622 -0.12535 -0.06644 -0.05678 -0.04770 -0.01355  0.02213  0.03184
                               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 -0.03522  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4170028401999        24.9999999999998     
   FTOT(Q) + SM_energy =  -27.4168417982797        24.9999999999998     
 Force on atoms:          22 -TH iterations
     ia=    1  -0.0000000038  -0.0000000201  -0.0003048215
     ia=    2  -0.0005878918   0.0005879056   0.0009710852
     ia=    3   0.0005879339  -0.0005879243   0.0009710488
     ia=    4   0.0043454014   0.0043454067   0.0006672646
     ia=    5  -0.0043454096  -0.0043453925   0.0006672565
     ia=    6   0.0042301590  -0.0042301599  -0.0014914822
     ia=    7  -0.0042301655   0.0042301616  -0.0014914858
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      6:22           TOTAL CPU TIME =    814.72 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     6    -27.41700284  0.001278  0.001059

    ATOM              COORDINATES                        FORCES
MD:   6
MD:     1 Cl    1.913354    1.913349    3.522557  -0.00000 -0.00000 -0.00030
MD:     2 Al   -0.078405    3.905105   -0.097862  -0.00059  0.00059  0.00097
MD:     3 Al    3.905105   -0.078405   -0.097861   0.00059 -0.00059  0.00097
MD:     4 Al    0.000000    0.000000   -3.826700   0.00435  0.00435  0.00067
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00435 -0.00435  0.00067
MD:     6 Al    0.000000    3.826700   -7.653400   0.00423 -0.00423 -0.00149
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00423  0.00423 -0.00149
GDIIS:F.D.C=    0.000000 ABSF.=    0.001833
GDIIS:   6
GDIIS:   1    1.913352    1.913350    3.556058    0.000000 -0.000000 -0.000000
GDIIS:   2   -0.085021    3.911721   -0.055590    0.000000 -0.000000  0.000000
GDIIS:   3    3.911721   -0.085021   -0.055589    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    0.069795

 DIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGD
 nneib =    75
 rxyz(1,:) =     0.000000    0.000000    0.000000
 EWALD SUM =     19.349626661082847789

 *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:        816.0488
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-01    2 0.14D-01    3 0.11D-01    4 0.83D-02    5 0.83D-02
Residual:    1 0.99D-03    2 0.18D-02    3 0.13D-02    4 0.99D-03    5 0.12D-02
                      Fermi level = -4.961148335056252E-002
              ........     Total Charge Density =   24.9999999999377     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   1-th iter=  -27.4169473      -0.2741695D+02
       FREE ENERGY for   1-th iter=  -27.4167813      -0.2741678D+02
        ki=     10.1974150 ha=     45.2117606 xc=     -7.5514997
        lo=    -95.3895085 nl=      0.7652587 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001660
ETOT:   1    -27.41694732  0.5552E-04  0.5785E-03
FTOT:   1    -27.41678132  0.6047E-04  0.5785E-03

  NSCF NADR            ETOTAL          EDEL          CDEL CONV      TCPU
     1    1      -27.41694732   0.55523E-04   0.57851E-03    2     12.17
CPU:        828.2247
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.33D-02    2 0.65D-02    3 0.65D-02    4 0.72D-02    5 0.77D-02
                      Fermi level = -2.778049197811725E-002
              ........     Total Charge Density =   24.9999999999589     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   2-th iter=  -27.3703636      -0.2737036D+02
       FREE ENERGY for   2-th iter=  -27.3703574      -0.2737036D+02
        ki=     10.2502938 ha=     44.6063103 xc=     -7.5587093
        lo=    -94.7872785 nl=      0.7693935 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0000062
ETOT:   2    -27.37036359  0.4658E-01  0.1061E-02
FTOT:   2    -27.37035737  0.4642E-01  0.1061E-02
     2    1      -27.37036359   0.46584E-01   0.10612E-02    1      6.59
CPU:        834.8260
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-02    2 0.28D-02    3 0.29D-02    4 0.33D-02    5 0.43D-02
                      Fermi level = -2.615174673099279E-002
              ........     Total Charge Density =   24.9999999999382     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   3-th iter=  -27.3358498      -0.2733585D+02
       FREE ENERGY for   3-th iter=  -27.3360393      -0.2733604D+02
        ki=     10.2749201 ha=     44.3044941 xc=     -7.5622796
        lo=    -94.4778476 nl=      0.7752365 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=     -0.0001895
ETOT:   3    -27.33584982  0.3451E-01  0.1485E-02
FTOT:   3    -27.33603931  0.3432E-01  0.1485E-02
     3    2      -27.33584982   0.34514E-01   0.14851E-02    1      6.15
CPU:        840.9788
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.27D-02    2 0.46D-02    3 0.42D-02    4 0.45D-02    5 0.50D-02
                      Fermi level = -3.249513804046945E-002
              ........     Total Charge Density =   24.9999999999763     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   4-th iter=  -27.3974114      -0.2739741D+02
       FREE ENERGY for   4-th iter=  -27.3973254      -0.2739733D+02
        ki=     10.2105507 ha=     44.5713607 xc=     -7.5496996
        lo=    -94.7476790 nl=      0.7684290 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0000860
ETOT:   4    -27.39741143  0.6156E-01  0.6494E-03
FTOT:   4    -27.39732542  0.6129E-01  0.6494E-03
     4    3      -27.39741143   0.61562E-01   0.64937E-03    2      6.66
CPU:        847.6437
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-02    2 0.28D-02    3 0.37D-02    4 0.44D-02    5 0.51D-02
                      Fermi level = -3.938848310999937E-002
              ........     Total Charge Density =   25.0000000000511     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   5-th iter=  -27.4157750      -0.2741577D+02
       FREE ENERGY for   5-th iter=  -27.4156338      -0.2741563D+02
        ki=     10.1999970 ha=     45.0557472 xc=     -7.5504604
        lo=    -95.2365538 nl=      0.7658683 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001412
ETOT:   5    -27.41577496  0.1836E-01  0.2586E-03
FTOT:   5    -27.41563375  0.1831E-01  0.2586E-03
     5    4      -27.41577496   0.18364E-01   0.25860E-03    2      6.39
CPU:        854.0476
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.58D-03    2 0.85D-03    3 0.11D-02    4 0.14D-02    5 0.18D-02
                      Fermi level = -4.141515723512516E-002
              ........     Total Charge Density =   24.9999999999852     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   6-th iter=  -27.4164476      -0.2741645D+02
       FREE ENERGY for   6-th iter=  -27.4162976      -0.2741630D+02
        ki=     10.1899954 ha=     45.0997100 xc=     -7.5484577
        lo=    -95.2720620 nl=      0.7647400 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001500
ETOT:   6    -27.41644757  0.6726E-03  0.1046E-03
FTOT:   6    -27.41629757  0.6638E-03  0.1046E-03
     6    5      -27.41644757   0.67260E-03   0.10456E-03    2      6.56
CPU:        860.6196
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.40D-03    2 0.56D-03    3 0.63D-03    4 0.74D-03    5 0.10D-02
                      Fermi level = -4.346093778579359E-002
              ........     Total Charge Density =   24.9999999999745     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   7-th iter=  -27.4168479      -0.2741685D+02
       FREE ENERGY for   7-th iter=  -27.4166952      -0.2741670D+02
        ki=     10.1967636 ha=     45.1692005 xc=     -7.5508290
        lo=    -95.3466132 nl=      0.7650036 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001526
ETOT:   7    -27.41684787  0.4003E-03  0.7063E-04
FTOT:   7    -27.41669523  0.3977E-03  0.7063E-04
     7    6      -27.41684787   0.40030E-03   0.70631E-04    3      6.20
CPU:        866.8239
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.20D-03    2 0.40D-03    3 0.40D-03    4 0.43D-03    5 0.70D-03
                      Fermi level = -4.495511469800122E-002
              ........     Total Charge Density =   24.9999999999741     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   8-th iter=  -27.4169659      -0.2741697D+02
       FREE ENERGY for   8-th iter=  -27.4168084      -0.2741681D+02
        ki=     10.1918836 ha=     45.1732934 xc=     -7.5495879
        lo=    -95.3468944 nl=      0.7647128 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001575
ETOT:   8    -27.41696590  0.1180E-03  0.4626E-04
FTOT:   8    -27.41680839  0.1132E-03  0.4626E-04
     8    7      -27.41696590   0.11803E-03   0.46263E-04    3      6.53
CPU:        873.3635
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.19D-03    2 0.33D-03    3 0.31D-03    4 0.32D-03    5 0.47D-03
                      Fermi level = -4.638891049314872E-002
              ........     Total Charge Density =   24.9999999999756     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for   9-th iter=  -27.4170085      -0.2741701D+02
       FREE ENERGY for   9-th iter=  -27.4168506      -0.2741685D+02
        ki=     10.1951432 ha=     45.1911250 xc=     -7.5506362
        lo=    -95.3671853 nl=      0.7649181 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001579
ETOT:   9    -27.41700851  0.4261E-04  0.3243E-04
FTOT:   9    -27.41685063  0.4224E-04  0.3243E-04
     9    8      -27.41700851   0.42610E-04   0.32433E-04    3      6.68
CPU:        880.0500
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.13D-03    2 0.28D-03    3 0.26D-03    4 0.27D-03    5 0.41D-03
                      Fermi level = -4.785115341788063E-002
              ........     Total Charge Density =   25.0000000000774     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  10-th iter=  -27.4170274      -0.2741703D+02
       FREE ENERGY for  10-th iter=  -27.4168664      -0.2741687D+02
        ki=     10.1944162 ha=     45.2091451 xc=     -7.5506184
        lo=    -95.3844858 nl=      0.7648889 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  10    -27.41702742  0.1891E-04  0.2257E-04
FTOT:  10    -27.41686644  0.1581E-04  0.2257E-04
    10    9      -27.41702742   0.18907E-04   0.22567E-04    3      6.52
CPU:        886.5881
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.47D-04    2 0.92D-04    3 0.92D-04    4 0.11D-03    5 0.23D-03
                      Fermi level = -4.805680421439824E-002
              ........     Total Charge Density =   25.0000000000398     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  11-th iter=  -27.4170287      -0.2741703D+02
       FREE ENERGY for  11-th iter=  -27.4168677      -0.2741687D+02
        ki=     10.1953070 ha=     45.2093374 xc=     -7.5508963
        lo=    -95.3853075 nl=      0.7649041 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001610
ETOT:  11    -27.41702869  0.1277E-05  0.1496E-04
FTOT:  11    -27.41686766  0.1213E-05  0.1496E-04
    11   10      -27.41702869   0.12775E-05   0.14961E-04    3      6.29
CPU:        892.8848
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.61D-04    2 0.10D-03    3 0.10D-03    4 0.15D-03    5 0.26D-03
                      Fermi level = -4.893977307477684E-002
              ........     Total Charge Density =   25.0000000000064     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  12-th iter=  -27.4170340      -0.2741703D+02
       FREE ENERGY for  12-th iter=  -27.4168715      -0.2741687D+02
        ki=     10.1963086 ha=     45.2186038 xc=     -7.5512791
        lo=    -95.3952419 nl=      0.7649479 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001625
ETOT:  12    -27.41703402  0.5324E-05  0.8801E-05
FTOT:  12    -27.41687148  0.3825E-05  0.8801E-05
    12   11      -27.41703402   0.53241E-05   0.88013E-05    3      6.73
CPU:        899.6364
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.21D-04    2 0.40D-04    3 0.42D-04    4 0.53D-04    5 0.14D-03
                      Fermi level = -4.921600596893153E-002
              ........     Total Charge Density =   25.0000000000762     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  13-th iter=  -27.4170354      -0.2741704D+02
       FREE ENERGY for  13-th iter=  -27.4168723      -0.2741687D+02
        ki=     10.1964691 ha=     45.2229063 xc=     -7.5513641
        lo=    -95.3996367 nl=      0.7649634 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001631
ETOT:  13    -27.41703540  0.1380E-05  0.6530E-05
FTOT:  13    -27.41687232  0.8405E-06  0.6530E-05
    13   12      -27.41703540   0.13799E-05   0.65299E-05    3      6.28
CPU:        905.9366
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.18D-04    2 0.33D-04    3 0.42D-04    4 0.75D-04    5 0.15D-03
                      Fermi level = -4.926590822850091E-002
              ........     Total Charge Density =   25.0000000000232     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  14-th iter=  -27.4170367      -0.2741704D+02
       FREE ENERGY for  14-th iter=  -27.4168736      -0.2741687D+02
        ki=     10.1965383 ha=     45.2245306 xc=     -7.5513943
        lo=    -95.4012963 nl=      0.7649584 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001631
ETOT:  14    -27.41703666  0.1262E-05  0.4341E-05
FTOT:  14    -27.41687356  0.1238E-05  0.4341E-05
    14   13      -27.41703666   0.12620E-05   0.43413E-05    3      6.57
CPU:        912.5305
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.29D-04    2 0.46D-04    3 0.74D-04    4 0.15D-03    5 0.24D-03
                      Fermi level = -4.945958778875857E-002
              ........     Total Charge Density =   24.9999999999616     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  15-th iter=  -27.4170383      -0.2741704D+02
       FREE ENERGY for  15-th iter=  -27.4168751      -0.2741688D+02
        ki=     10.1970242 ha=     45.2281675 xc=     -7.5515507
        lo=    -95.4052824 nl=      0.7649764 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001633
ETOT:  15    -27.41703833  0.1675E-05  0.2728E-05
FTOT:  15    -27.41687506  0.1499E-05  0.2728E-05
    15   14      -27.41703833   0.16748E-05   0.27284E-05    3      6.78
CPU:        919.3431
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.17D-04    2 0.20D-04    3 0.24D-04    4 0.46D-04    5 0.93D-04
                      Fermi level = -4.951687738175775E-002
              ........     Total Charge Density =   24.9999999999871     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  16-th iter=  -27.4170386      -0.2741704D+02
       FREE ENERGY for  16-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1970553 ha=     45.2294499 xc=     -7.5515679
        lo=    -95.4065835 nl=      0.7649810 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001634
ETOT:  16    -27.41703856  0.2225E-06  0.1540E-05
FTOT:  16    -27.41687517  0.1093E-06  0.1540E-05
    16   15      -27.41703856   0.22246E-06   0.15398E-05    3      7.33
CPU:        926.6879
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.11D-04    2 0.12D-04    3 0.14D-04    4 0.22D-04    5 0.50D-04
                      Fermi level = -4.954881566449662E-002
              ........     Total Charge Density =   24.9999999999861     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  17-th iter=  -27.4170387      -0.2741704D+02
       FREE ENERGY for  17-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1970784 ha=     45.2303805 xc=     -7.5515816
        lo=    -95.4075246 nl=      0.7649820 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001635
ETOT:  17    -27.41703866  0.1013E-06  0.6700E-06
FTOT:  17    -27.41687521  0.3660E-07  0.6700E-06
    17   16      -27.41703866   0.10128E-06   0.66995E-06    3      6.95
CPU:        933.6732
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.37D-05    2 0.42D-05    3 0.49D-05    4 0.96D-05    5 0.31D-04
                      Fermi level = -4.955432117202961E-002
              ........     Total Charge Density =   25.0000000000450     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  18-th iter=  -27.4170387      -0.2741704D+02
       FREE ENERGY for  18-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1971362 ha=     45.2307263 xc=     -7.5515992
        lo=    -95.4079142 nl=      0.7649855 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001635
ETOT:  18    -27.41703867  0.1694E-07  0.2343E-06
FTOT:  18    -27.41687522  0.1072E-07  0.2343E-06
    18   17      -27.41703867   0.16936E-07   0.23433E-06    3      7.36
CPU:        941.0511
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.23D-05    2 0.20D-05    3 0.25D-05    4 0.50D-05    5 0.26D-04
                      Fermi level = -4.955617436758820E-002
              ........     Total Charge Density =   24.9999999999961     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  19-th iter=  -27.4170387      -0.2741704D+02
       FREE ENERGY for  19-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1971430 ha=     45.2307367 xc=     -7.5516014
        lo=    -95.4079301 nl=      0.7649864 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001635
ETOT:  19    -27.41703868  0.9830E-08  0.9703E-07
FTOT:  19    -27.41687522  0.1035E-08  0.9703E-07
    19   18      -27.41703868   0.98296E-08   0.97029E-07    3      6.86
CPU:        947.9682
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.62D-06    2 0.57D-06    3 0.77D-06    4 0.16D-05    5 0.21D-04
                      Fermi level = -4.955839893330505E-002
              ........     Total Charge Density =   24.9999999999937     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  20-th iter=  -27.4170387      -0.2741704D+02
       FREE ENERGY for  20-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1971439 ha=     45.2307988 xc=     -7.5516022
        lo=    -95.4079924 nl=      0.7649865 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001635
ETOT:  20    -27.41703869  0.6084E-08  0.4775E-07
FTOT:  20    -27.41687522  0.8584E-10  0.4775E-07
    20   19      -27.41703869   0.60840E-08   0.47753E-07    4      5.82
CPU:        953.8115
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.60D-06    2 0.63D-06    3 0.70D-06    4 0.98D-06    5 0.21D-04
                      Fermi level = -4.955733890892262E-002
              ........     Total Charge Density =   25.0000000000393     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  21-th iter=  -27.4170387      -0.2741704D+02
       FREE ENERGY for  21-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1971412 ha=     45.2307922 xc=     -7.5516013
        lo=    -95.4079837 nl=      0.7649863 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001635
ETOT:  21    -27.41703869  0.1814E-08  0.2494E-07
FTOT:  21    -27.41687522  0.5658E-10  0.2494E-07
    21   20      -27.41703869   0.18140E-08   0.24936E-07    5      6.71
CPU:        960.5272
              ........     Total Charge Density =   25.0000000000000     
               Charge:xc_gga =     25.00000000
Residual:    1 0.55D-06    2 0.55D-06    3 0.57D-06    4 0.63D-06    5 0.11D-04
                      Fermi level = -4.955732121242108E-002
              ........     Total Charge Density =   24.9999999999104     
               Charge:xc_gga =     25.00000000
      TOTAL ENERGY for  22-th iter=  -27.4170387      -0.2741704D+02
       FREE ENERGY for  22-th iter=  -27.4168752      -0.2741688D+02
        ki=     10.1971415 ha=     45.2307923 xc=     -7.5516014
        lo=    -95.4079841 nl=      0.7649864 ew=     19.3496267
        DP=      0.0000000vdW=      0.0000000 en=      0.0001635
ETOT:  22    -27.41703869  0.4668E-09  0.1443E-07
FTOT:  22    -27.41687522  0.6720E-10  0.1443E-07
    22    1      -27.41703869   0.46680E-09   0.14428E-07    6      6.69
 
                                   TOTAL CHARGE DENSITY =     25.0000000

                     TOTAL ENERGY AND ITS COMPONENTS 
                  TOTAL ENERGY     =         -27.41703869 A.U.
                   FREE ENERGY     =         -27.41687522 A.U.
                KINETIC ENERGY     =          10.19714146 A.U.
                HARTREE ENERGY     =          45.23079234 A.U.
                     XC ENERGY     =          -7.55160140 A.U.
                  LOCAL ENERGY     =         -95.40798413 A.U.
               NONLOCAL ENERGY     =           0.76498637 A.U.
                  EWALD ENERGY     =          19.34962666 A.U.
                     PC ENERGY     =           0.00000000 A.U.
            F-STATE CORRECTION     =           0.00000000 A.U.
               ENTROPIC ENERGY     =           0.00016347 A.U.

                                         FERMI ENERGY =      -0.04955732
 NKP=    1  NGP=      1911  K=(  0.10262  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.64001 -0.41123 -0.33209 -0.24457 -0.22658 -0.19855 -0.17018 -0.16749
 -0.15506 -0.08918 -0.08687 -0.05247 -0.01117  0.00113  0.02395  0.04372
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.02945  0.00000  0.00000  0.00000  0.00000
 NKP=    2  NGP=      1949  K=(  0.30786  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63765 -0.37142 -0.29788 -0.29481 -0.24873 -0.22923 -0.19701 -0.18310
 -0.13582 -0.12408 -0.06692 -0.05331 -0.05124 -0.01638  0.02397  0.03321
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01173  0.99977  0.00000  0.00000  0.00000
 NKP=    3  NGP=      1949  K=(  0.51310  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63763 -0.37160 -0.29900 -0.29435 -0.24793 -0.22875 -0.20012 -0.17958
 -0.13569 -0.12489 -0.06661 -0.05576 -0.04711 -0.01404  0.02242  0.03328
                               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 -0.03546  0.00000  0.00000  0.00000
 NKP=    4  NGP=      1911  K=(  0.71835  0.10262  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63999 -0.41128 -0.33236 -0.24476 -0.22905 -0.19243 -0.17426 -0.16378
 -0.15770 -0.08822 -0.08703 -0.05297 -0.00782 -0.00010  0.03786  0.03836
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01837  0.00000  0.00000  0.00000  0.00000
 NKP=    5  NGP=      1949  K=(  0.10262  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63765 -0.37142 -0.29788 -0.29481 -0.24873 -0.22923 -0.19701 -0.18310
 -0.13582 -0.12408 -0.06692 -0.05331 -0.05124 -0.01638  0.02397  0.03321
                               OCCUPATION 
  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000  1.00000
  1.00000  1.00000  1.00000  1.01173  0.99977  0.00000  0.00000  0.00000
 NKP=    6  NGP=      1937  K=(  0.30786  0.30786  0.00000)  WKP= 0.1250
                              EIGEN VALUE 
 -0.63505 -0.33182 -0.26829 -0.26817 -0.25232 -0.23484 -0.22161 -0.20085
 -0.16946 -0.15432 -0.15253 -0.09823 -0.08143 -0.04027 -0.02405  0.02187
                               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 
 -0.63502 -0.33259 -0.27183 -0.26409 -0.25199 -0.23573 -0.21210 -0.21139
 -0.17040 -0.15172 -0.15033 -0.09992 -0.08253 -0.04004 -0.01744  0.01558
                               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 
 -0.63763 -0.37160 -0.29900 -0.29435 -0.24793 -0.22875 -0.20012 -0.17958
 -0.13569 -0.12489 -0.06661 -0.05576 -0.04711 -0.01404  0.02242  0.03328
                               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 -0.03546  0.00000  0.00000  0.00000
 
   ETOT(Q) + SM_energy =  -27.4170386875900        25.0000000000000     
   FTOT(Q) + SM_energy =  -27.4168752176749        25.0000000000000     
 Force on atoms:          22 -TH iterations
     ia=    1   0.0000000360  -0.0000000076  -0.0001409210
     ia=    2  -0.0005549936   0.0005550063  -0.0003694808
     ia=    3   0.0005550152  -0.0005550120  -0.0003694926
     ia=    4   0.0045654796   0.0045654829   0.0018123441
     ia=    5  -0.0045654848  -0.0045654766   0.0018123447
     ia=    6   0.0045316116  -0.0045316182  -0.0013682906
     ia=    7  -0.0045316219   0.0045316213  -0.0013682990
 GDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISGDIISG

 MD ITERATION NR.      7:22           TOTAL CPU TIME =    967.21 SECONDS

                       CONVERGED ENERGY AND FORCES 
   NIT     TotalEnergy     f_max     f_rms     edel      vdel      fdel
     7    -27.41703869  0.000868  0.000713

    ATOM              COORDINATES                        FORCES
MD:   7
MD:     1 Cl    1.913352    1.913350    3.556058   0.00000 -0.00000 -0.00014
MD:     2 Al   -0.085021    3.911721   -0.055590  -0.00055  0.00056 -0.00037
MD:     3 Al    3.911721   -0.085021   -0.055589   0.00056 -0.00056 -0.00037
MD:     4 Al    0.000000    0.000000   -3.826700   0.00457  0.00457  0.00181
MD:     5 Al    3.826700    3.826700   -3.826700  -0.00457 -0.00457  0.00181
MD:     6 Al    0.000000    3.826700   -7.653400   0.00453 -0.00453 -0.00137
MD:     7 Al    3.826700    0.000000   -7.653400  -0.00453  0.00453 -0.00137
  out of Atom loop 
DPLFld:    -22.48533217     41.99116990   V/nm 
CHGPRO:      0.0000      0.0247380622     -0.5082055706     -0.1844308981
CHGPRO:      0.3189      0.0240192478     -0.5007162289     -0.1802910904
CHGPRO:      0.6378      0.0237570046     -0.4866163222     -0.1651920926
CHGPRO:      0.9567      0.0242644978     -0.4645601063     -0.1430867704
CHGPRO:      1.2756      0.0256606822     -0.4350832067     -0.1174015749
CHGPRO:      1.5945      0.0277395113     -0.4019691663     -0.0870708425
CHGPRO:      1.9134      0.0301310774     -0.3741578463     -0.0595903030
CHGPRO:      2.2322      0.0325807979     -0.3721679759     -0.0568967046
CHGPRO:      2.5511      0.0349587826     -0.3969636782     -0.0815957221
CHGPRO:      2.8700      0.0370027358     -0.4246924269     -0.1107782347
CHGPRO:      3.1889      0.0382098783     -0.4392868662     -0.1304989524
CHGPRO:      3.5078      0.0380584231     -0.4358674194     -0.1355664044
CHGPRO:      3.8267      0.0363022229     -0.4121993410     -0.1202776263
CHGPRO:      4.1456      0.0330980466     -0.3666807684     -0.0865429955
CHGPRO:      4.4645      0.0289246307     -0.2992008909     -0.0373167462
CHGPRO:      4.7834      0.0243152707     -0.2172579868      0.0210860162
CHGPRO:      5.1023      0.0195934080     -0.1414679928      0.0691547121
CHGPRO:      5.4212      0.0149092812     -0.0858620103      0.0970845304
CHGPRO:      5.7401      0.0105074606     -0.0458062802      0.1123755682
CHGPRO:      6.0589      0.0067936344     -0.0166283895      0.1209104429
CHGPRO:      6.3778      0.0040746162      0.0054267858      0.1255586209
CHGPRO:      6.6967      0.0023362179      0.0217081911      0.1280347050
CHGPRO:      7.0156      0.0013216838      0.0344354859      0.1292753076
CHGPRO:      7.3345      0.0007483484      0.0454699235      0.1298353716
CHGPRO:      7.6534      0.0004236605      0.0557581212      0.1299955780
CHGPRO:      7.9723      0.0002399719      0.0641679633      0.1299318883
CHGPRO:      8.2912      0.0001371667      0.0717945415      0.1297296113
CHGPRO:      8.6101      0.0000795623      0.0788140450      0.1294548557
CHGPRO:      8.9290      0.0000465436      0.0854785722      0.1291309421
CHGPRO:      9.2479      0.0000272550      0.0908444360      0.1287836911
CHGPRO:      9.5668      0.0000160449      0.0959942971      0.1284164416
CHGPRO:      9.8856      0.0000096017      0.0999754841      0.1280423743
CHGPRO:     10.2045      0.0000058425      0.1036888766      0.1276596102
CHGPRO:     10.5234      0.0000035734      0.1064200614      0.1272756988
CHGPRO:     10.8423      0.0000021964      0.1087653281      0.1268872494
CHGPRO:     11.1612      0.0000013880      0.1101481000      0.1264991934
CHGPRO:     11.4801      0.0000009319      0.1135856783      0.1261085598
CHGPRO:     11.7990      0.0000006841      0.1129914614      0.1257186435
CHGPRO:     12.1179      0.0000005717      0.1144959350      0.1253271707
CHGPRO:     12.4368      0.0000005733      0.1141985317      0.1249361014
CHGPRO:     12.7557      0.0000006911      0.1107802022      0.1245440435
CHGPRO:     13.0746      0.0000009456      0.1100950130      0.1241517773
CHGPRO:     13.3935      0.0000013799      0.1071964974      0.1237587339
CHGPRO:     13.7123      0.0000020642      0.1051327523      0.1233644700
CHGPRO:     14.0312      0.0000031199      0.1016262336      0.1229691032
CHGPRO:     14.3501      0.0000047502      0.0985106224      0.1225707401
CHGPRO:     14.6690      0.0000072707      0.0944561631      0.1221696816
CHGPRO:     14.9879      0.0000111439      0.0905327655      0.1217619478
CHGPRO:     15.3068      0.0000170391      0.0855580213      0.1213471861
CHGPRO:     15.6257      0.0000260002      0.0806379826      0.1209180580
CHGPRO:     15.9446      0.0000396958      0.0751161052      0.1204711950
CHGPRO:     16.2635      0.0000606989      0.0699887354      0.1199921252
CHGPRO:     16.5824      0.0000928142      0.0637246034      0.1194691247
CHGPRO:     16.9013      0.0001416448      0.0571372059      0.1188732997
CHGPRO:     17.2202      0.0002157537      0.0502597668      0.1181732149
CHGPRO:     17.5390      0.0003283184      0.0437899262      0.1173066362
CHGPRO:     17.8579      0.0004988142      0.0361270173      0.1161924513
CHGPRO:     18.1768      0.0007544750      0.0261205186      0.1146918706
CHGPRO:     18.4957      0.0011318678      0.0131634483      0.1126122301
CHGPRO:     18.8146      0.0016789929     -0.0029387783      0.1096445909
CHGPRO:     19.1335      0.0024555580     -0.0245691354      0.1053377575
CHGPRO:     19.4524      0.0035250295     -0.0524275951      0.0989962216
CHGPRO:     19.7713      0.0049331116     -0.0861490927      0.0896212684
CHGPRO:     20.0902      0.0066789686     -0.1254457628      0.0757726466
CHGPRO:     20.4091      0.0087008219     -0.1725037186      0.0554890592
CHGPRO:     20.7280      0.0108934153     -0.2285600890      0.0260600056
CHGPRO:     21.0469      0.0131459267     -0.2933920598     -0.0147117171
CHGPRO:     21.3657      0.0153696068     -0.3569631765     -0.0593911451
CHGPRO:     21.6846      0.0175004412     -0.4086140585     -0.0961740966
CHGPRO:     22.0035      0.0194876368     -0.4478404447     -0.1250684875
CHGPRO:     22.3224      0.0212824316     -0.4750104484     -0.1495527969
CHGPRO:     22.6413      0.0228367624     -0.4906236630     -0.1665282506
CHGPRO:     22.9602      0.0241198267     -0.4979963775     -0.1727802589
CHGPRO:     23.2791      0.0251421539     -0.4984240741     -0.1681320259
CHGPRO:     23.5980      0.0259536037     -0.4938100949     -0.1547967325
CHGPRO:     23.9169      0.0266026363     -0.4854647885     -0.1383870477
CHGPRO:     24.2358      0.0270949734     -0.4754250305     -0.1249705009
CHGPRO:     24.5547      0.0273953865     -0.4664924478     -0.1147418024
CHGPRO:     24.8735      0.0274676422     -0.4631460515     -0.1106297361
CHGPRO:     25.1924      0.0273153643     -0.4690482151     -0.1173032679
CHGPRO:     25.5113      0.0269992973     -0.4804134341     -0.1301265997
CHGPRO:     25.8302      0.0266246328     -0.4928819340     -0.1461050127
CHGPRO:     26.1491      0.0263013562     -0.5030095902     -0.1648390916
CHGPRO:     26.4680      0.0261023370     -0.5089096925     -0.1800688685
CHGPRO:     26.7869      0.0260562919     -0.5110204834     -0.1861791492
CHGPRO:     27.1058      0.0261749639     -0.5094869835     -0.1815184560
CHGPRO:     27.4247      0.0264667753     -0.5046091737     -0.1675663002
CHGPRO:     27.7436      0.0269102734     -0.4961316216     -0.1498914312
CHGPRO:     28.0625      0.0274242759     -0.4857928300     -0.1347951341
CHGPRO:     28.3814      0.0278802134     -0.4769439728     -0.1230941741
CHGPRO:     28.7003      0.0281486179     -0.4731834040     -0.1171479566
CHGPRO:     29.0191      0.0281416179     -0.4766261453     -0.1201568372
CHGPRO:     29.3380      0.0278338711     -0.4849545627     -0.1292114161
CHGPRO:     29.6569      0.0272614768     -0.4951844177     -0.1435658449
CHGPRO:     29.9758      0.0264974782     -0.5039439071     -0.1619890191
CHGPRO:     30.2947      0.0256230827     -0.5089872067     -0.1775122078
DPL :
DPL2: Minimum Charge Density in the Vacuum 
DPL2:CHG_MIN1:     12.11788333      0.5717D-06
DPL2:CHG_MIN2:     12.43677500      0.5733D-06
DPL2:CHG_MIN3:     11.79899167      0.6841D-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)
 -0.64001 -0.41123 -0.33209 -0.24457 -0.22658 -0.19855 -0.17018 -0.16749
 -0.15506 -0.08918 -0.08687 -0.05247 -0.01117  0.00113  0.02395  0.04372
 NKP=    2    K=(     0.3078625     0.1026208     0.0000000)
 -0.63765 -0.37142 -0.29788 -0.29481 -0.24873 -0.22923 -0.19701 -0.18310
 -0.13582 -0.12408 -0.06692 -0.05331 -0.05124 -0.01638  0.02397  0.03321
 NKP=    3    K=(     0.5131041     0.1026208     0.0000000)
 -0.63763 -0.37160 -0.29900 -0.29435 -0.24793 -0.22875 -0.20012 -0.17958
 -0.13569 -0.12489 -0.06661 -0.05576 -0.04711 -0.01404  0.02242  0.03328
 NKP=    4    K=(     0.7183457     0.1026208     0.0000000)
 -0.63999 -0.41128 -0.33236 -0.24476 -0.22905 -0.19243 -0.17426 -0.16378
 -0.15770 -0.08822 -0.08703 -0.05297 -0.00782 -0.00010  0.03786  0.03836
 NKP=    5    K=(     0.1026208     0.3078625     0.0000000)
 -0.63765 -0.37142 -0.29788 -0.29481 -0.24873 -0.22923 -0.19701 -0.18310
 -0.13582 -0.12408 -0.06692 -0.05331 -0.05124 -0.01638  0.02397  0.03321
 NKP=    6    K=(     0.3078625     0.3078625     0.0000000)
 -0.63505 -0.33182 -0.26829 -0.26817 -0.25232 -0.23484 -0.22161 -0.20085
 -0.16946 -0.15432 -0.15253 -0.09823 -0.08143 -0.04027 -0.02405  0.02187
 NKP=    7    K=(     0.5131041     0.3078625     0.0000000)
 -0.63502 -0.33259 -0.27183 -0.26409 -0.25199 -0.23573 -0.21210 -0.21139
 -0.17040 -0.15172 -0.15033 -0.09992 -0.08253 -0.04004 -0.01744  0.01558
 NKP=    8    K=(     0.7183457     0.3078625     0.0000000)
 -0.63763 -0.37160 -0.29900 -0.29435 -0.24793 -0.22875 -0.20012 -0.17958
 -0.13569 -0.12489 -0.06661 -0.05576 -0.04711 -0.01404  0.02242  0.03328
   
                           <<< 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  1.02945  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  1.01173  0.99977  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  1.00005 -0.03546  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  1.01837  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  1.01173  0.99977  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  1.00005 -0.03546  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    5.060721  5.662526  6.150668
    2 1 2.60 0.10    1.750640  1.967625  2.198949
    3 1 2.60 0.10    1.750640  1.967626  2.198949
    4 1 2.60 0.10    1.806473  2.032941  2.273681
    5 1 2.60 0.10    1.806473  2.032941  2.273681
    6 1 2.60 0.10    1.670904  1.861586  2.060507
    7 1 2.60 0.10    1.670904  1.861586  2.060507

 ***********************************************************************
 *                                                                     *
 *                               TIMING                                *
 *                                                                     *
 ***********************************************************************
      SUBROUTINE        CALLS        TOTAL CPU TIME           <CPU TIME>
              main_00            1              968.6514             968.6514
              main_04            1              949.7354             949.7354
               scf_00            7              945.2122             135.0303
               scf_03          152              712.9799               4.6907
            scf_03_01          152              712.9785               4.6906
               WF_Dav          159              712.9768               4.4841
             dav_hphi         3816              493.7204               0.1294
              fftw3c3       141879              444.8185               0.0031
               swffft        80512              268.5353               0.0033
         xc_gga_chg_0          304              149.4518               0.4916
               scf_04          145              114.3683               0.7887
               scf_02          152              104.7095               0.6889
            scf_02_01          152              102.0700               0.6715
            scf_04_02          152               68.9088               0.4533
               Chgfft          152               68.9027               0.4533
                  FFT         3283               58.0233               0.0177
            fftw3_mpi         3283               56.4130               0.0172
              dav_hij         3816               52.2093               0.0137
           dav_nonloc         3816               50.2039               0.0132
            dav_mgs_1         2600               48.7781               0.0188
            scf_04_06          152               47.8891               0.3151
           dav_sumset         2544               37.9263               0.0149
       xc_1st_grad_ch          912               23.1686               0.0254
         dav_residual         2544               22.5677               0.0089
              main_01            1               18.3006              18.3006
         diagonalize2         3816               15.8769               0.0042
      dav_refresh_phi         1272               12.1274               0.0095
           main_01_25            1                9.8067               9.8067
                Kbint            1                9.8020               9.8020
           main_01_15            1                8.2531               8.2531
                Pspot            1                8.2529               8.2529
              xc_chgq          304                8.0205               0.0264
      dav_band2g_hphi         3816                5.9162               0.0016
       dav_g2band_phi         3872                5.0317               0.0013
               scf_05            7                4.7426               0.6775
                psloc            2                4.6998               2.3499
         my_allreduce        12283                4.3235               0.0004
           xc_vxc_r2g          159                3.9024               0.0245
          ft_atom_chg           14                3.3567               0.2398
                Force            7                2.8799               0.4114
            scf_04_04          152                2.7651               0.0182
          fdchgq0_fft          152                2.7599               0.0182
            scf_02_02          152                2.5453               0.0167
                fd_vq          152                2.5383               0.0167
             fftw3c3p          349                2.5226               0.0072
       dav_band2g_phi         1328                2.3245               0.0018
                  Dos            8                2.2109               0.2764
            scf_04_12          145                2.1102               0.0146
           Charge_mix          145                2.0701               0.0143
              sumsetF         2352                1.9643               0.0008
            dav_mgs_2         2600                1.3477               0.0005
       my_allreduce_k       128750                1.0118               0.0000
 ***********************************************************************

 TOTAL CPU TIME:  00 HOURS 16 MINUTES  8.65 SECONDS

 PROGRAM STATE ENDED AT: Dec  6  8:26:07 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
  
                                         
