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 *              ******     ** VERSION 5.5.1  **    ********            *
 *                               RICS-AIST                             *
 *                           OSAKA UNIVERSITY                          *
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 PROGRAM STATE STARTED AT: Mar 19 10:24:03 2014

 THIS JOB RUNS ON           :fx03-87                         
 THE CURRENT DIRECTORY IS   :/home/usr0/z48640t/STATE/out/H2O_on_pt/1
 THE PROCESS ID IS          :     31677

 THE NUMBER OF PROCESSORS   :    16
 Single Job Mode
       Generation of SYMM

 MOLECULAR DYNAMICS SIMULATION AT FINITE TEMPERATURE 

 ELECTRONIC WAVEFUNCTIONS INITIALIZED 
 ELECTRONIC CHARGE INITIALIZED 
 IONIC POSITIONS READ FROM STANDARD INPUT 
 IONIC VELOCITIES INITIALIZED 
 ACCUMULATORS INITIALIZED 
 MAXIMUM SCF ITERATIONS :    300
 MAXIMUM MD STEPS :      1
 MAXIMUM ELAPSED CPU TIME : 604000.00 SEC
 TIME INCREMENT IN MOLECULAR DYNAMICS :     40.00 A.U.
 ENERGY CRITERION FOR SCF ITERATIONS : 0.100000E-08 HA/ATOM

 IONIC TEMPERATURE CONTROLLED BY VELOCITY RESCALING 
   TARGET TEMPERATURE : 0.380000E+03 K
   TOLLERANCE         : 0.300000E+02 K

 POSITION OF MOLECULAR DYNAMICS WALL :      15.086370 A.U.

 EXCHANGE CORRELATION FUNCTIONALS : ggapbe 
 SPIN POLARIZATION NOT ALLOWED 
 NUMBER OF BANDS CONSIDERED :      336
 DAVIDSON METHOD WITH G-SPACE TECHNIQUE 
   1-TH TIME INCREMENT :  0.200
   2-TH TIME INCREMENT :  0.300
   3-TH TIME INCREMENT :  0.200
   4-TH TIME INCREMENT :  0.200
 SIMPLE MIXING PARAMETERS 
   MIXING OBJECT : CHARGE 
   MIXING INFORMATION RESET AFTER    1 STEPS
   MIXING PARAMETER : 0.010
 SEMIEMPIRICAL CORRECTION FOR F STATE :    0  0.000

 ESM METHOD OF OTANI AND SUGINO PRB73 115407 (2006)
 BOUNDARY CONDTION (III): PE2         

 *** ESM SETTING INFORMATION ***
  Z1     :   30.00000 A.U.
  CHARGE :    0.00000
 *******************************

 ********************************** TYPE *******************************
 TYPE  NAME  INITIAL CHARGE   MASS(AMU)     PP TYPE  ILOC   INITIAL SPIN
    1    Pt      0.5000        195.0780   UltraSoft     1       0.0000
    2     O      0.1500         15.9994   UltraSoft     3       0.0000
    3     H      0.1500          2.0141   UltraSoft     3       0.0000
    4    Cl      0.1500         35.4530   UltraSoft     1       0.0000
 ***********************************************************************

 ********************************* ATOMS *******************************
   ATOM    X(BOHR)    Y(BOHR)    Z(BOHR)     TAUX    TAUY    TAUZ IW  IR
   1  3  -17.30933   -8.60249   14.77937  -1.0935 -0.4707  0.2463  1   0
   2  3  -15.62473   -6.06939   14.79779  -0.9871 -0.3321  0.2466  1   0
   3  2  -17.37337   -6.74238   14.94195  -1.0976 -0.3689  0.2490  1   0
   4  3  -14.43544    3.85732    2.59365  -0.9120  0.2110  0.0432  1   0
   5  3  -12.67661    5.64265    0.85569  -0.8009  0.3087  0.0143  1   0
   6  2  -13.27986    5.37985    2.61547  -0.8390  0.2943  0.0436  1   0
   7  3   -9.25017  -11.53416   12.77851  -0.5844 -0.6311  0.2130  1   0
   8  3   -6.76477   -9.56037   12.59210  -0.4274 -0.5231  0.2099  1   0
   9  2   -8.58982   -9.68174   12.28913  -0.5427 -0.5297  0.2048  1   0
  10  3   -6.35030    3.44009    6.98184  -0.4012  0.1882  0.1164  1   0
  11  3   -3.60250    2.66992    8.54991  -0.2276  0.1461  0.1425  1   0
  12  2   -4.96561    2.18048    7.29437  -0.3137  0.1193  0.1216  1   0
  13  3   -0.61572    1.79471    5.19021  -0.0389  0.0982  0.0865  1   0
  14  3   -0.39557   -0.48787    3.18024  -0.0250 -0.0267  0.0530  1   0
  15  2   -0.47679    1.35194    3.34470  -0.0301  0.0740  0.0557  1   0
  16  3   -4.20520   10.91249    7.45955  -0.2657  0.5970  0.1243  1   0
  17  3   -4.70213    8.49834    5.65086  -0.2971  0.4650  0.0942  1   0
  18  2   -3.39511    9.32585    6.80185  -0.2145  0.5102  0.1134  1   0
  19  3  -12.03288  -14.56333   12.91908  -0.7602 -0.7968  0.2153  1   0
  20  3  -10.63336  -14.42173   10.48602  -0.6718 -0.7890  0.1748  1   0
  21  2  -10.29250  -14.42275   12.29474  -0.6502 -0.7891  0.2049  1   0
  22  3  -10.87819   -6.92971    9.43368  -0.6872 -0.3791  0.1572  1   0
  23  3   -9.41972   -8.62106    7.29127  -0.5951 -0.4717  0.1215  1   0
  24  2  -10.86830   -7.66958    7.66964  -0.6866 -0.4196  0.1278  1   0
  25  3   -2.98935   -3.28500    6.44413  -0.1889 -0.1797  0.1074  1   0
  26  3   -4.72513   -0.76117    7.27095  -0.2985 -0.0416  0.1212  1   0
  27  2   -4.76945   -2.66612    7.16487  -0.3013 -0.1459  0.1194  1   0
  28  3   -8.05912    8.63562    3.31944  -0.5091  0.4725  0.0553  1   0
  29  3   -8.28319    5.91154    4.66615  -0.5233  0.3234  0.0778  1   0
  30  2   -7.05602    7.34905    4.28478  -0.4458  0.4021  0.0714  1   0
  31  3   -5.48085   -4.84881    2.06972  -0.3463 -0.2653  0.0345  1   0
  32  3   -6.26531   -3.46377    4.67967  -0.3958 -0.1895  0.0780  1   0
  33  2   -6.97216   -4.10562    3.01132  -0.4405 -0.2246  0.0502  1   0
  34  3    0.78906   -0.02243   14.21522   0.0499 -0.0012  0.2369  1   0
  35  3   -1.35743   -1.29606   12.63191  -0.0858 -0.0709  0.2105  1   0
  36  2    0.06887   -0.03582   12.59414   0.0044 -0.0020  0.2099  1   0
  37  3  -10.89979   -1.61872    8.60685  -0.6886 -0.0886  0.1434  1   0
  38  3  -10.85447   -2.95925    5.94895  -0.6857 -0.1619  0.0991  1   0
  39  2  -11.66876   -1.48967    6.89746  -0.7372 -0.0815  0.1150  1   0
  40  3    4.18226    4.04516    5.39738   0.2642  0.2213  0.0900  1   0
  41  3    6.05166    1.66094    6.11893   0.3823  0.0909  0.1020  1   0
  42  2    5.68037    3.44540    6.35013   0.3589  0.1885  0.1058  1   0
  43  3   -4.26346   -3.70445   10.53752  -0.2694 -0.2027  0.1756  1   0
  44  3   -3.50875   -5.01041   13.26643  -0.2217 -0.2741  0.2211  1   0
  45  2   -4.07722   -3.38432   12.40480  -0.2576 -0.1852  0.2067  1   0
  46  3  -10.19782   -7.09519   13.83931  -0.6443 -0.3882  0.2307  1   0
  47  3  -10.86731   -4.24551   13.78862  -0.6866 -0.2323  0.2298  1   0
  48  2  -11.67815   -5.96092   13.71384  -0.7378 -0.3261  0.2286  1   0
  49  3   -0.68074  -10.47408    7.85055  -0.0430 -0.5731  0.1308  1   0
  50  3    2.18234   -9.84160    7.59484   0.1379 -0.5385  0.1266  1   0
  51  2    1.10124  -11.16740    8.28717   0.0696 -0.6110  0.1381  1   0
  52  3   -1.33924   -6.83346    1.31287  -0.0846 -0.3739  0.0219  1   0
  53  3   -2.65431   -4.30644   -1.63215  -0.1677 -0.2356 -0.0272  1   0
  54  2   -3.03245   -6.26710    0.57481  -0.1916 -0.3429  0.0096  1   0
  55  3    0.50685    7.35685   11.40668   0.0320  0.4025  0.1901  1   0
  56  3    1.88263    8.33229   14.00073   0.1189  0.4559  0.2333  1   0
  57  2    0.75571    6.99232   13.31233   0.0477  0.3826  0.2219  1   0
  58  3   -0.21667    1.35086    9.67479  -0.0137  0.0739  0.1612  1   0
  59  3    0.21770    4.13077    8.70504   0.0138  0.2260  0.1451  1   0
  60  2   -0.37501    2.44131    8.22944  -0.0237  0.1336  0.1372  1   0
  61  2    5.84693   -2.77835    5.38331   0.3694 -0.1520  0.0897  1   0
  62  4    5.86693   -2.77835    3.16165   0.3707 -0.1520  0.0527  1   0
  63  2    5.86693   -0.10176    2.44939   0.3707 -0.0056  0.0408  1   0
  64  2    3.53971   -4.13294    2.63573   0.2236 -0.2261  0.0439  1   0
  65  2    8.15974   -4.12568    2.43468   0.5155 -0.2257  0.0406  1   0
  66  3  -15.59446   -5.51534    5.20507  -0.9852 -0.3018  0.0868  1   0
  67  3  -14.68327   -2.90447    6.60655  -0.9276 -0.1589  0.1101  1   0
  68  2  -16.21364   -3.81823    5.87165  -1.0243 -0.2089  0.0979  1   0
  69  3   -7.21331   -1.87026   12.36726  -0.4557 -0.1023  0.2061  1   0
  70  3   -9.13985    0.44330   12.35656  -0.5774  0.0243  0.2059  1   0
  71  2   -9.02227   -1.44110   11.97692  -0.5700 -0.0788  0.1996  1   0
  72  3   -9.84297   10.66950    0.06531  -0.6218  0.5838  0.0011  1   0
  73  3   -8.91145   12.28837    2.67665  -0.5630  0.6723  0.0446  1   0
  74  2  -10.02062   10.71001    1.92067  -0.6331  0.5860  0.0320  1   0
  75  3    8.26971    0.13221   -1.54801   0.5225  0.0072 -0.0258  1   0
  76  3    7.89493   -1.84653    0.51958   0.4988 -0.1010  0.0087  1   0
  77  2    6.89566   -0.58935   -0.53500   0.4356 -0.0322 -0.0089  1   0
  78  3   -2.88784    2.48943   -2.65783  -0.1824  0.1362 -0.0443  1   0
  79  2   -3.93052    0.83356   -2.70440  -0.2483  0.0456 -0.0451  1   0
  80  3    3.77112    2.83312   -2.54276   0.2382  0.1550 -0.0424  1   0
  81  2    3.96717    4.68329   -2.66647   0.2506  0.2562 -0.0444  1   0
  82  3    0.47684    5.15033   -2.49516   0.0301  0.2818 -0.0416  1   0
  83  3   -3.49467    7.54679   -2.51320  -0.2208  0.4129 -0.0419  1   0
  84  2   -1.39572    5.03073   -3.10265  -0.0882  0.2752 -0.0517  1   0
  85  3    9.21001    8.98379   -2.62588   0.5819  0.4915 -0.0438  1   0
  86  3    6.00665    7.59085   -2.64766   0.3795  0.4153 -0.0441  1   0
  87  2    6.96293    9.26286   -2.75803   0.4399  0.5068 -0.0460  1   0
  88  3   -3.30979   10.84236   -1.00361  -0.2091  0.5932 -0.0167  1   0
  89  2   -4.39139    9.12856   -2.89144  -0.2774  0.4994 -0.0482  1   0
  90  3    4.50379   16.02127   -1.79799   0.2845  0.8766 -0.0300  1   0
  91  2    3.23545   14.71503   -2.37378   0.2044  0.8051 -0.0396  1   0
  92  3    1.45292   14.99595   -1.89771   0.0918  0.8205 -0.0316  1   0
  93  3   -2.72936   17.17821   -2.75680  -0.1724  0.9399 -0.0459  1   0
  94  2   -1.69160   15.22996   -2.86907  -0.1069  0.8333 -0.0478  1   0
  95  1    1.17095    0.69551   -7.15734   0.0740  0.0381 -0.1193  1   0
  96  1    6.31395    0.89696   -7.04210   0.3989  0.0491 -0.1174  1   0
  97  1   -4.06730    1.05374   -6.71260  -0.2570  0.0577 -0.1119  1   0
  98  1    3.90261    5.68799   -6.42840   0.2466  0.3112 -0.1071  1   0
  99  1    9.05477    5.35296   -7.09013   0.5720  0.2929 -0.1182  1   0
 100  1   -1.15494    5.53943   -6.85975  -0.0730  0.3031 -0.1143  1   0
 101  1    1.46311   10.10694   -6.77459   0.0924  0.5530 -0.1129  1   0
 102  1    6.43238   10.32575   -6.65243   0.4064  0.5649 -0.1109  1   0
 103  1   -4.19412   10.01334   -6.90238  -0.2650  0.5479 -0.1150  1   0
 104  1    3.79327   14.75996   -6.57697   0.2396  0.8076 -0.1096  1   0
 105  1    9.00835   14.94460   -7.16905   0.5691  0.8177 -0.1195  1   0
 106  1   -1.39645   14.53831   -6.65526  -0.0882  0.7954 -0.1109  1   0
 107  1    0.47145    3.37497  -11.24163   0.0298  0.1847 -0.1874  1   0
 108  1    5.68838    3.55149  -11.26294   0.3594  0.1943 -0.1877  1   0
 109  1   -4.67464    3.33196  -11.37305  -0.2953  0.1823 -0.1896  1   0
 110  1    3.26957    8.24453  -10.91890   0.2066  0.4511 -0.1820  1   0
 111  1    8.33510    8.19635  -11.20514   0.5266  0.4484 -0.1868  1   0
 112  1   -2.11777    7.85687  -11.14019  -0.1338  0.4299 -0.1857  1   0
 113  1    0.51488   12.48084  -11.19132   0.0325  0.6829 -0.1865  1   0
 114  1    5.82225   12.70660  -11.01041   0.3678  0.6952 -0.1835  1   0
 115  1   -4.73361   12.30223  -11.21977  -0.2991  0.6731 -0.1870  1   0
 116  1    3.04611   16.96161  -11.28451   0.1924  0.9280 -0.1881  1   0
 117  1    8.26470   17.19012  -11.34360   0.5221  0.9405 -0.1891  1   0
 118  1   -1.93073   17.00497  -11.19352  -0.1220  0.9304 -0.1866  1   0
 119  1    0.00000   -3.04623  -15.61603   0.0000 -0.1667 -0.2603  1  -1
 120  1    5.27622   -3.04623  -15.61603   0.3333 -0.1667 -0.2603  1  -1
 121  1   -5.27622   -3.04623  -15.61603  -0.3333 -0.1667 -0.2603  1  -1
 122  1    2.63811    1.52311  -15.61603   0.1667  0.0833 -0.2603  1  -1
 123  1    7.91433    1.52311  -15.61603   0.5000  0.0833 -0.2603  1  -1
 124  1   -2.63811    1.52311  -15.61603  -0.1667  0.0833 -0.2603  1  -1
 125  1    0.00000    6.09245  -15.61603   0.0000  0.3333 -0.2603  1  -1
 126  1    5.27622    6.09245  -15.61603   0.3333  0.3333 -0.2603  1  -1
 127  1   -5.27622    6.09245  -15.61603  -0.3333  0.3333 -0.2603  1  -1
 128  1    2.63811   10.66179  -15.61603   0.1667  0.5833 -0.2603  1  -1
 129  1    7.91433   10.66179  -15.61603   0.5000  0.5833 -0.2603  1  -1
 130  1   -2.63811   10.66179  -15.61603  -0.1667  0.5833 -0.2603  1  -1
 ***********************************************************************

 ******************************** K-POINTS *****************************
 BRAVIAS LATTICE         :        SIMPLE              
 SPACE GROUP             :        P 1       
 INVERSION SYMMETRY      :        NO 
 CONV. LAT. VECTOR(BOHR) :       15.828656       0.000000       0.000000
 CONV. LAT. VECTOR(BOHR) :        0.000000      18.277358       0.000000
 CONV. LAT. VECTOR(BOHR) :        0.000000       0.000000      60.000000
 PRIM. LAT. VECTOR(BOHR) :       15.828656       0.000000       0.000000
 PRIM. LAT. VECTOR(BOHR) :        0.000000      18.277358       0.000000
 PRIM. LAT. VECTOR(BOHR) :        0.000000       0.000000      60.000000
 PRIM. CELL VOLUME       :    0.173584E+05
 PRIM. REC. VECTOR(1/BOHR) :      0.396950       0.000000       0.000000
 PRIM. REC. VECTOR(1/BOHR) :      0.000000       0.343769       0.000000
 PRIM. REC. VECTOR(1/BOHR) :      0.000000       0.000000       0.104720
 REC. PRIM. CELL VOLUME    :  0.142900E-01
 ENERGY CUTOFF FOR SOFT MODE(RY) :   5.000**2
 ENERGY CUTOFF FOR HARD MODE(RY) :  15.000**2
 NUMBER OF K-POINT MESH  :               2              2              1
 K-POINT SHIFT           :              ON             ON            OFF
 NUMBER OF K-POINTS      :               2
        NKP            WKP              KX             KY             KZ
          1       0.500000        0.099238       0.085942       0.000000
          2       0.500000        0.297713       0.085942       0.000000
 ***********************************************************************
 *I* TOTAL NUMBER OF DEGREES OF FREEDOM :   354

 ***********************************************************************
                             INITIALIZATION 
 ***********************************************************************

 ========================= GENERATED VELOCITIES ========================
   IA TYPE        VX(A.U.)        VY(A.U.)        VZ(A.U.)      IW    IR
    1    3   -0.0007669782    0.0000515388    0.0002902275       1     0
    2    3    0.0000817269   -0.0005335818   -0.0000166924       1     0
    3    2    0.0001089785   -0.0000125968    0.0001211784       1     0
    4    3    0.0000697695   -0.0006460767   -0.0001091644       1     0
    5    3    0.0000436558   -0.0006174082   -0.0007972660       1     0
    6    2   -0.0001306716    0.0002278674   -0.0001623830       1     0
    7    3   -0.0002068989    0.0005573885    0.0004982027       1     0
    8    3    0.0002493350   -0.0005999366    0.0010951481       1     0
    9    2   -0.0000059523   -0.0000586780   -0.0000634551       1     0
   10    3   -0.0011194521    0.0005616168    0.0010945501       1     0
   11    3    0.0001169148    0.0010643765   -0.0005202616       1     0
   12    2    0.0000628162    0.0003225676    0.0000277931       1     0
   13    3   -0.0011067755   -0.0003251642   -0.0002168606       1     0
   14    3   -0.0013108114   -0.0004014525   -0.0000901951       1     0
   15    2   -0.0001296937    0.0002301831   -0.0003030397       1     0
   16    3   -0.0007448376    0.0001007449   -0.0008709005       1     0
   17    3    0.0003908738    0.0004755973   -0.0009972296       1     0
   18    2    0.0002466981    0.0000214080   -0.0004373411       1     0
   19    3   -0.0007374702   -0.0003213819    0.0000384809       1     0
   20    3    0.0003038102   -0.0016268116    0.0002066738       1     0
   21    2   -0.0002977946    0.0001117471    0.0000199811       1     0
   22    3    0.0005212380    0.0007361584    0.0003099202       1     0
   23    3    0.0001349547    0.0002344669    0.0007060310       1     0
   24    2   -0.0001867850   -0.0000597509   -0.0000733104       1     0
   25    3    0.0002567509   -0.0004465599   -0.0002346309       1     0
   26    3    0.0001322076    0.0002454360   -0.0004209735       1     0
   27    2    0.0004540886   -0.0000582441    0.0000662054       1     0
   28    3    0.0010606121   -0.0003501926   -0.0006377384       1     0
   29    3    0.0011996499    0.0001193113    0.0005336153       1     0
   30    2    0.0001180709    0.0004358756   -0.0002835618       1     0
   31    3   -0.0006997648   -0.0003751168   -0.0007205867       1     0
   32    3   -0.0005649205   -0.0003903929   -0.0001298145       1     0
   33    2    0.0003762138    0.0000429023    0.0001772009       1     0
   34    3   -0.0001628555   -0.0003803451   -0.0003585807       1     0
   35    3   -0.0004649928   -0.0003968313   -0.0001570981       1     0
   36    2    0.0000033001    0.0000876394   -0.0003003110       1     0
   37    3   -0.0007958674   -0.0002697112   -0.0001998356       1     0
   38    3   -0.0004996297   -0.0006669113    0.0000128254       1     0
   39    2    0.0001892567   -0.0001619204   -0.0000876433       1     0
   40    3   -0.0007913759   -0.0002770276    0.0002898554       1     0
   41    3   -0.0003627979   -0.0003917849    0.0011927288       1     0
   42    2    0.0000264815    0.0001076398   -0.0000185492       1     0
   43    3    0.0003626313   -0.0003639758   -0.0005282056       1     0
   44    3   -0.0009429668   -0.0001027076    0.0002985304       1     0
   45    2    0.0000279010    0.0001247146    0.0000034068       1     0
   46    3    0.0001172725   -0.0007972593   -0.0005832713       1     0
   47    3   -0.0001061487    0.0006855283    0.0004400514       1     0
   48    2   -0.0000898819   -0.0003123983   -0.0001799246       1     0
   49    3   -0.0007991490   -0.0000109265   -0.0003278349       1     0
   50    3   -0.0002514711    0.0005008406    0.0002111914       1     0
   51    2    0.0003098854   -0.0000844023   -0.0000657813       1     0
   52    3    0.0002832348   -0.0000800147   -0.0003133843       1     0
   53    3   -0.0006139674    0.0009422902    0.0005624632       1     0
   54    2   -0.0002334415    0.0001684147   -0.0002621718       1     0
   55    3    0.0008486198    0.0000099580    0.0004303553       1     0
   56    3    0.0003508864    0.0006852512    0.0000949048       1     0
   57    2   -0.0001178315    0.0002067209    0.0001256646       1     0
   58    3    0.0006644518   -0.0002957227   -0.0000921270       1     0
   59    3    0.0002655382    0.0007772105   -0.0014426222       1     0
   60    2   -0.0001231011   -0.0002899905    0.0000268601       1     0
   61    2   -0.0002981024    0.0002550787   -0.0003226274       1     0
   62    4   -0.0001107739    0.0000854595    0.0000021560       1     0
   63    2    0.0001807879   -0.0000160093   -0.0004797949       1     0
   64    2   -0.0000390726    0.0001685315   -0.0002033987       1     0
   65    2   -0.0000101318   -0.0002008005   -0.0000395769       1     0
   66    3   -0.0002383313   -0.0012558862   -0.0009226244       1     0
   67    3   -0.0005685458   -0.0004755509    0.0009062255       1     0
   68    2   -0.0000757938    0.0000875828   -0.0001369600       1     0
   69    3   -0.0002464362   -0.0005315338    0.0004298523       1     0
   70    3   -0.0002141510    0.0001368260    0.0006758751       1     0
   71    2    0.0001619868    0.0001572519   -0.0002393326       1     0
   72    3    0.0001856253    0.0002626114    0.0002941649       1     0
   73    3   -0.0010050611    0.0004731977    0.0003711500       1     0
   74    2   -0.0000247278    0.0002217673   -0.0000174041       1     0
   75    3   -0.0001647518    0.0005192227   -0.0009692026       1     0
   76    3    0.0001467223   -0.0011765314   -0.0009787401       1     0
   77    2   -0.0001436058    0.0000825106    0.0002500414       1     0
   78    3    0.0015179884    0.0000907249    0.0004958574       1     0
   79    2    0.0001882280   -0.0002602698    0.0000097410       1     0
   80    3   -0.0000270097   -0.0003245045    0.0002722130       1     0
   81    2   -0.0000437650   -0.0002001374    0.0000683689       1     0
   82    3   -0.0010220785    0.0003732743    0.0000640839       1     0
   83    3   -0.0001687583    0.0005766369    0.0010034226       1     0
   84    2   -0.0000245287    0.0001357156   -0.0000090298       1     0
   85    3    0.0000506351    0.0006087100    0.0000313366       1     0
   86    3    0.0000169444    0.0004009788    0.0005592293       1     0
   87    2    0.0001301549    0.0004857887    0.0002722695       1     0
   88    3   -0.0006287270   -0.0000240809    0.0001993877       1     0
   89    2   -0.0002386183    0.0000850407    0.0000693056       1     0
   90    3    0.0006175275    0.0004197217   -0.0004594841       1     0
   91    2   -0.0006829824   -0.0001286587    0.0002171054       1     0
   92    3   -0.0002958852    0.0002010755   -0.0002033340       1     0
   93    3    0.0006681390   -0.0004122626    0.0000857679       1     0
   94    2   -0.0003751049   -0.0000664212   -0.0004561456       1     0
   95    1   -0.0000137079    0.0000607960    0.0000114006       1     0
   96    1   -0.0000782985    0.0000680136    0.0000413405       1     0
   97    1    0.0000085421    0.0000514036    0.0000596661       1     0
   98    1   -0.0000461027   -0.0000259894    0.0000153385       1     0
   99    1   -0.0000644596   -0.0000138817    0.0000445372       1     0
  100    1    0.0000148685    0.0000076608   -0.0000135937       1     0
  101    1    0.0000500830   -0.0000362968   -0.0001117675       1     0
  102    1    0.0000344604   -0.0000025345    0.0000465971       1     0
  103    1   -0.0000244813    0.0000064324   -0.0000463598       1     0
  104    1    0.0001682014   -0.0000132123   -0.0000190844       1     0
  105    1   -0.0000081799    0.0000777439    0.0000508841       1     0
  106    1    0.0000143523    0.0000876948   -0.0000385242       1     0
  107    1    0.0000430417    0.0000578506   -0.0000129571       1     0
  108    1    0.0000492190   -0.0000042088   -0.0000129981       1     0
  109    1    0.0000472255   -0.0000125032    0.0000013469       1     0
  110    1    0.0000466383   -0.0000579768   -0.0000144939       1     0
  111    1    0.0000332191    0.0000313045   -0.0000303300       1     0
  112    1   -0.0001031675    0.0001140364    0.0000320085       1     0
  113    1    0.0000327598    0.0000912498   -0.0000047434       1     0
  114    1    0.0000216088    0.0000834546   -0.0000251525       1     0
  115    1    0.0000352590   -0.0000783814   -0.0000121485       1     0
  116    1    0.0000248154    0.0000292902   -0.0000503566       1     0
  117    1   -0.0000784211   -0.0000288131   -0.0000829718       1     0
  118    1    0.0000884277   -0.0000989330   -0.0000387085       1     0
  119    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  120    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  121    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  122    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  123    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  124    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  125    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  126    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  127    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  128    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  129    1    0.0000000000    0.0000000000    0.0000000000       1    -1
  130    1    0.0000000000    0.0000000000    0.0000000000       1    -1
 =======================================================================
 *I* POSITION OF CENTER OF MASS :    1.4443685    6.6600374   -9.7142973
 *I* VELOCITY OF CENTER OF MASS :    0.0000037    0.0000134   -0.0000108
 *I* ANGULAR VELOCITY W.R.T COM :   -0.0000008   -0.0000005   -0.0000066

 ***********************************************************************
                         END OF INITIALIZATION 
 ***********************************************************************

 *******  << opening files >> **********
 NFPP  =  1
 NFPOT = 37
 F_POT = ./fort.37
 NFPP  =  2
 NFPOT = 38
 F_POT = ./fort.38
 NFPP  =  3
 NFPOT = 39
 F_POT = ./fort.39
 NFPP  =  4
 NFPOT = 40
 F_POT = ./fort.40
     
 MINIMUM SPACE =    15.828656
 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  =     26    30    96
 KNXP,KNYP,KNZP =     38    44   144
 *knx ,kny ,knz  should be =  26 30 96
 *knxp,knyp,knzp should be =  38 44 144
 KID ,KNX ,KNY ,KNZ , KNL ,KNM ,KNN  =    51   25   30   96   50   60  192
 KIDP,KNXP,KNYP,KNZP, KNLP,KNMP,KNNP =    73   36   44  144   72   90  288
 NUMBER OF GENERATED VECTORS KNG,KNGP= 292705 984135
 KFFT, KFFTP =  1175040 3784320
 IOPT, IOPTP =        1       0
 mmdim= 170

 ************************* 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=*****
  << BASNUM >>
 K=    1 iba=  36677 iba2=  36677 GRV=   4.99973514
 K=    2 iba=  36677 iba2=  36677 GRV=   4.99973514
 ** KNG1, KNG11 SHOULD BE =    36677   36677
 JJT =    73354 MEAN GRV =   4.99973514
 max nbmx  =  43681
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
  78.000 10.000   1   1  : 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   2   1  :   IL, ITAU(IL1),IVANL(IL1) 
    4   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    1   2   1   3   1   2  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    2   2   1   3   1   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    3   2   1   3   2   2  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    4   2   1   3   2   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    5   3   1   3   1   1  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    6   3   1   3   1   3  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    7   3   1   3   1   5  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    8   3   1   3   2   1  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    9   3   1   3   2   3  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   10   3   1   3   2   5  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   11   3   1   4   1   2  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   12   3   1   4   1   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   13   3   2   3   2   1  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   14   3   2   3   2   3  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   15   3   2   3   2   5  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   16   3   2   4   1   2  1155   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   17   3   2   4   1   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
 itau( 1, 1) =  1
 itau( 2, 1) =  1
 itau( 3, 1) =  2
 itau( 4, 1) =  1
 READ POTENTIAL FILE 38
   8.000  6.000   3   1  : 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   2   1  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    1   1   1   2   1   2  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    2   1   1   2   2   2  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    3   2   1   2   1   1  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    4   2   1   2   1   3  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    5   2   1   2   2   1  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    6   2   1   2   2   3  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    7   2   2   2   2   1  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    8   2   2   2   2   3  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
 itau( 1, 2) =  1
 itau( 2, 2) =  2
 itau( 3, 2) =  1
 READ POTENTIAL FILE 39
   1.000  1.000   3   0  : NATOMN, IVAL, ILOC, ITPCC
ldapw91  : NAME 
 1501   96.000000   60.000000  :   NMESH,  XH, RMAX
 VALL is read from file 39
    1   2   1  :   IL, ITAU(IL1),IVANL(IL1) 
    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    1   1   1   1   1   1  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    2   1   1   1   2   1  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    3   1   1   2   1   2  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    4   1   2   1   2   1  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    5   1   2   2   1   2  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
 itau( 1, 3) =  2
 itau( 2, 3) =  1
 itau( 3, 3) =  1
 READ POTENTIAL FILE 40
  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 40
    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, 4) =  1
 itau( 2, 4) =  1
 itau( 3, 4) =  1
 klmt  =    20
 klmtt =    38
 klmta =  1261
 Kmesh,Ktau,Ktpcc,Klmt,Klmtt,klmta,kqitg,kloc   SHOULD BE = 1501 2 2 20 38 1261 30 4
 ***   << end of paramset >>  ***
    
 IOPT, IOPTP =        0       0
 
 =================================================
 ===       k-point parallelism activated       ===
 =================================================
 === Total Number of k-points          :     2 ===
 === No. of k-points in one proc       :     1 ===
 === No. of procs in one k-point calc. :     8 ===
 =================================================

 ***********************************************************************
                               ALLOCATION 
 ***********************************************************************
  NCPU  KNGP_FFT      KNGP       KNG     KNG1      KEG     KATM    KATM2
     0     91270     61508     18294     4584       42        8        8
     1     88988     61508     18294     4584       42        8        8
     2     83964     61508     18294     4584       42        8        8
     3     75374     61508     18294     4585       42        8        8
     4     63670     61508     18294     4585       42        8        8
     5     49022     61508     18294     4585       42        8        8
     6     31412     61508     18294     4585       42        8        8
     7     10912     61508     18294     4585       42        8        8
     8      9745     61508     18294     4584       42        8        8
     9     30350     61509     18294     4584       42        8        8
    10     48130     61509     18294     4584       42        8        8
    11     62928     61509     18294     4585       42        8        8
    12     74794     61509     18294     4585       42        8        8
    13     83584     61509     18294     4585       42        8        8
    14     88774     61509     18294     4585       42        9        9
    15     91218     61509     18295     4585       42        9        9
 -----------------------------------------------------------------------
  NCPU    KFFTPM     KFFTP    KFFTP2     KFFT    KMESH     KNMP     KNNP
     0    236520    236520    118260    73440       93        5       18
     1    236520    236520    118260    73440       93        5       18
     2    236520    236520    118260    73440       93        5       18
     3    236520    236520    118260    73440       94        5       18
     4    236520    236520    118260    73440       94        5       18
     5    236520    236520    118260    73440       94        5       18
     6    236520    236520    118260    73440       94        6       18
     7    236520    236520    118260    73440       94        6       18
     8    236520    236520    118260    73440       94        6       18
     9    236520    236520    118260    73440       94        6       18
    10    236520    236520    118260    73440       94        6       18
    11    236520    236520    118260    73440       94        6       18
    12    236520    236520    118260    73440       94        6       18
    13    236520    236520    118260    73440       94        6       18
    14    236520    236520    118260    73440       94        6       18
    15    236520    236520    118260    73440       94        6       18
 ***********************************************************************
                            END OF ALLOCATION 
 ***********************************************************************
 ********   <<  Reading Potential >>  *********
 (file) F_POT( 1)  = ./fort.37
 READ POTENTIAL FILE 37
  78.000 10.000   1   1  : NATOMN, IVAL, ILOC, ITPCC
ggapbe    : NAME 
     2.710000    1.080000    2.516600   -1.516600  :   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   2   1  :   IL, ITAU(IL1),IVANL(IL1) 
    4   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    1   2   1   3   1   2  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    2   2   1   3   1   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    3   2   1   3   2   2  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    4   2   1   3   2   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    5   3   1   3   1   1  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    6   3   1   3   1   3  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    7   3   1   3   1   5  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    8   3   1   3   2   1  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
    9   3   1   3   2   3  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   10   3   1   3   2   5  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   11   3   1   4   1   2  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   12   3   1   4   1   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   13   3   2   3   2   1  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   14   3   2   3   2   3  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   15   3   2   3   2   5  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   16   3   2   4   1   2  1155   7 MM, L1,T1,L2,T2,L3,NRC,MORD
   17   3   2   4   1   4  1165   7 MM, L1,T1,L2,T2,L3,NRC,MORD
 IN POTRVD--->MM,MMT= 17 17
 CHGPC =   9.63844775 NRC, MORD = 1155   8
    1   1  1.00000000
    1   2  0.00000000
    2   1  0.00000000
    2   2  1.00000000
 mat   s   and sinv 
  -0.9474E+00  0.1050E+01       0.6910E+02  0.7987E+02
   0.8322E+00 -0.9082E+00       0.6331E+02  0.7208E+02
   1  0.2923  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   2  0.0000  0.2923  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   3  0.0000  0.0000  0.2923  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   4  0.0000  0.0000  0.0000 -1.2259  1.1941  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   5  0.0000  0.0000  0.0000  1.1941 -1.1064  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   6  0.0000  0.0000  0.0000  0.0000  0.0000 -1.2259  1.1941  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   7  0.0000  0.0000  0.0000  0.0000  0.0000  1.1941 -1.1064  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   8  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -1.2259  1.1941  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   9  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.1941 -1.1064  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  10  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -1.2259
  1.1941  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  11  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.1941
 -1.1064  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  12  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000 -1.2259  1.1941  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  13  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  1.1941 -1.1064  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  14  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000 -0.9258  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  15  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000 -0.9258  0.0000  0.0000  0.0000  0.0000  0.0000
  16  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000 -0.9258  0.0000  0.0000  0.0000  0.0000
  17  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.9258  0.0000  0.0000  0.0000
  18  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.9258  0.0000  0.0000
  19  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.9258  0.0000
  20  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.9258
 IL1 =   2 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   3 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   3 T1=   1 T2=   2 T=  0.000000000000
 IL1 =   3 T1=   2 T2=   1 T=  0.000000000000
 IL1 =   3 T1=   2 T2=   2 T=  1.000000000000
ATOM_CHG:     10.00000000     10.00000003
ATOM_CHG:     10.00000000     10.00000000
VLOC:  1501   60.000000 -0.16666667D+00 -0.16666667D+00 -0.43881340D-09
VLOC:  1500   59.378244 -0.16841185D+00 -0.16841185D+00 -0.44339055D-09
VLOC:  1499   58.762931 -0.17017531D+00 -0.17017531D+00 -0.44803730D-09
VLOC:  1498   58.153994 -0.17195724D+00 -0.17195723D+00 -0.45272680D-09
VLOC:  1497   57.551367 -0.17375782D+00 -0.17375782D+00 -0.45747151D-09
VLOC:  1496   56.954986 -0.17557726D+00 -0.17557725D+00 -0.46225790D-09
VLOC:  1495   56.364784 -0.17741574D+00 -0.17741574D+00 -0.46709789D-09
VLOC:  1494   55.780698 -0.17927348D+00 -0.17927348D+00 -0.47199109D-09
VLOC:  1493   55.202665 -0.18115068D+00 -0.18115067D+00 -0.47693305D-09
VLOC:  1492   54.630622 -0.18304752D+00 -0.18304752D+00 -0.48192683D-09
VLOC:  1491   54.064506 -0.18496423D+00 -0.18496423D+00 -0.48697238D-09
VLOC:  1490   53.504257 -0.18690102D+00 -0.18690101D+00 -0.49207088D-09
VLOC:  1489   52.949814 -0.18885808D+00 -0.18885808D+00 -0.49722318D-09
VLOC:  1488   52.401116 -0.19083563D+00 -0.19083563D+00 -0.50242968D-09
VLOC:  1487   51.858104 -0.19283389D+00 -0.19283389D+00 -0.50769089D-09
VLOC:  1486   51.320720 -0.19485307D+00 -0.19485307D+00 -0.51300719D-09
VLOC:  1485   50.788903 -0.19689340D+00 -0.19689340D+00 -0.51837915D-09
VLOC:  1484   50.262598 -0.19895509D+00 -0.19895509D+00 -0.52380730D-09
VLOC:  1483   49.741747 -0.20103838D+00 -0.20103837D+00 -0.52929222D-09
VLOC:  1482   49.226293 -0.20314347D+00 -0.20314347D+00 -0.53483457D-09
VLOC:  1481   48.716181 -0.20527061D+00 -0.20527061D+00 -0.54043489D-09
VLOC:  1480   48.211354 -0.20742002D+00 -0.20742002D+00 -0.54609386D-09
VLOC:  1479   47.711759 -0.20959194D+00 -0.20959194D+00 -0.55181210D-09
VLOC:  1478   47.217341 -0.21178660D+00 -0.21178660D+00 -0.55759017D-09
VLOC:  1477   46.728047 -0.21400424D+00 -0.21400424D+00 -0.56342878D-09
VLOC:  1476   46.243823 -0.21624510D+00 -0.21624510D+00 -0.56932850D-09
VLOC:  1475   45.764617 -0.21850942D+00 -0.21850942D+00 -0.57528995D-09
VLOC:  1474   45.290376 -0.22079746D+00 -0.22079746D+00 -0.58131389D-09
VLOC:  1473   44.821050 -0.22310945D+00 -0.22310945D+00 -0.58740088D-09
VLOC:  1472   44.356587 -0.22544566D+00 -0.22544566D+00 -0.59355162D-09
VLOC:  1471   43.896938 -0.22780632D+00 -0.22780632D+00 -0.59976676D-09
VLOC:  1470   43.442051 -0.23019171D+00 -0.23019171D+00 -0.60604696D-09
VLOC:  1469   42.991879 -0.23260207D+00 -0.23260207D+00 -0.61239297D-09
VLOC:  1468   42.546371 -0.23503767D+00 -0.23503767D+00 -0.61880540D-09
VLOC:  1467   42.105480 -0.23749878D+00 -0.23749878D+00 -0.62528499D-09
VLOC:  1466   41.669158 -0.23998565D+00 -0.23998565D+00 -0.63183239D-09
VLOC:  1465   41.237357 -0.24249857D+00 -0.24249857D+00 -0.63844838D-09
VLOC:  1464   40.810030 -0.24503780D+00 -0.24503780D+00 -0.64513364D-09
VLOC:  1463   40.387132 -0.24760362D+00 -0.24760362D+00 -0.65188890D-09
VLOC:  1462   39.968617 -0.25019630D+00 -0.25019630D+00 -0.65871486D-09
VLOC:  1461   39.554438 -0.25281613D+00 -0.25281613D+00 -0.66561234D-09
VLOC:  1460   39.144551 -0.25546340D+00 -0.25546340D+00 -0.67258199D-09
VLOC:  1459   38.738912 -0.25813838D+00 -0.25813838D+00 -0.67962469D-09
VLOC:  1458   38.337476 -0.26084138D+00 -0.26084138D+00 -0.68674122D-09
VLOC:  1457   37.940200 -0.26357268D+00 -0.26357268D+00 -0.69393213D-09
VLOC:  1456   37.547041 -0.26633258D+00 -0.26633257D+00 -0.70119832D-09
VLOC:  1455   37.157956 -0.26912137D+00 -0.26912137D+00 -0.70854067D-09
VLOC:  1454   36.772903 -0.27193937D+00 -0.27193937D+00 -0.71595990D-09
VLOC:  1453   36.391840 -0.27478688D+00 -0.27478688D+00 -0.72345679D-09
VLOC:  1452   36.014725 -0.27766420D+00 -0.27766420D+00 -0.73103218D-09
VLOC:  1451   35.641519 -0.28057165D+00 -0.28057165D+00 -0.73868689D-09
VLOC:  1450   35.272180 -0.28350955D+00 -0.28350955D+00 -0.74642176D-09
VLOC:  1449   34.906669 -0.28647821D+00 -0.28647821D+00 -0.75423762D-09
VLOC:  1448   34.544945 -0.28947796D+00 -0.28947795D+00 -0.76213530D-09
VLOC:  1447   34.186969 -0.29250911D+00 -0.29250911D+00 -0.77011569D-09
VLOC:  1446   33.832704 -0.29557201D+00 -0.29557200D+00 -0.77817969D-09
VLOC:  1445   33.482109 -0.29866697D+00 -0.29866697D+00 -0.78632811D-09
VLOC:  1444   33.135147 -0.30179435D+00 -0.30179435D+00 -0.79456181D-09
VLOC:  1443   32.791781 -0.30495447D+00 -0.30495447D+00 -0.80288171D-09
VLOC:  1442   32.451973 -0.30814768D+00 -0.30814768D+00 -0.81128876D-09
VLOC:  1441   32.115686 -0.31137433D+00 -0.31137433D+00 -0.81978385D-09
VLOC:  1440   31.782884 -0.31463476D+00 -0.31463476D+00 -0.82836787D-09
 !D s =  8.051729425452931
 !D univol =  17358.36039232394
 !D etot1  =  0.1788531744029728
 CHGPC  =   9.63844775
 (file) F_POT( 2)  = ./fort.38
 READ POTENTIAL FILE 38
   8.000  6.000   3   1  : NATOMN, IVAL, ILOC, ITPCC
ggapbe    : NAME 
    18.090000    7.190000    1.422400   -0.422400  :   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   2   1  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    1   1   1   2   1   2  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    2   1   1   2   2   2  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    3   2   1   2   1   1  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    4   2   1   2   1   3  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    5   2   1   2   2   1  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    6   2   1   2   2   3  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    7   2   2   2   2   1  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    8   2   2   2   2   3  1123   9 MM, L1,T1,L2,T2,L3,NRC,MORD
 IN POTRVD--->MM,MMT= 8 25
 CHGPC =   0.03665884 NRC, MORD = 1087   9
    1   1  1.00000000
    1   2  0.00000000
    2   1  0.00000000
    2   2  1.00000000
 mat   s   and sinv 
  -0.2098E+00 -0.1455E+00      -0.2953E+03  0.2488E+03
  -0.2450E+00 -0.1728E+00       0.4189E+03 -0.3586E+03
   1  0.6860  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   2  0.0000  0.9513  0.7604  0.0000  0.0000  0.0000  0.0000
   3  0.0000  0.7604  0.6054  0.0000  0.0000  0.0000  0.0000
   4  0.0000  0.0000  0.0000  0.9513  0.7604  0.0000  0.0000
   5  0.0000  0.0000  0.0000  0.7604  0.6054  0.0000  0.0000
   6  0.0000  0.0000  0.0000  0.0000  0.0000  0.9513  0.7604
   7  0.0000  0.0000  0.0000  0.0000  0.0000  0.7604  0.6054
 IL1 =   1 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   2 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   2 T1=   1 T2=   2 T=  0.000000000000
 IL1 =   2 T1=   2 T2=   1 T=  0.000000000000
 IL1 =   2 T1=   2 T2=   2 T=  1.000000000000
ATOM_CHG:      6.00000000      6.00000001
VLOC:  1500   59.378244 -0.10104711D+00 -0.10104711D+00 -0.10060953D-09
VLOC:  1499   58.762931 -0.10210519D+00 -0.10210519D+00 -0.10166303D-09
VLOC:  1498   58.153994 -0.10317434D+00 -0.10317434D+00 -0.10272756D-09
VLOC:  1497   57.551367 -0.10425469D+00 -0.10425469D+00 -0.10380322D-09
VLOC:  1496   56.954986 -0.10534635D+00 -0.10534635D+00 -0.10489017D-09
VLOC:  1495   56.364784 -0.10644945D+00 -0.10644945D+00 -0.10598847D-09
VLOC:  1494   55.780698 -0.10756409D+00 -0.10756409D+00 -0.10709830D-09
VLOC:  1493   55.202665 -0.10869041D+00 -0.10869040D+00 -0.10821972D-09
VLOC:  1492   54.630622 -0.10982851D+00 -0.10982851D+00 -0.10935292D-09
VLOC:  1491   54.064506 -0.11097854D+00 -0.11097854D+00 -0.11049796D-09
VLOC:  1490   53.504257 -0.11214061D+00 -0.11214061D+00 -0.11165499D-09
VLOC:  1489   52.949814 -0.11331485D+00 -0.11331485D+00 -0.11282414D-09
VLOC:  1488   52.401116 -0.11450138D+00 -0.11450138D+00 -0.11400554D-09
VLOC:  1487   51.858104 -0.11570033D+00 -0.11570033D+00 -0.11519929D-09
VLOC:  1486   51.320720 -0.11691184D+00 -0.11691184D+00 -0.11640557D-09
VLOC:  1485   50.788903 -0.11813604D+00 -0.11813604D+00 -0.11762448D-09
VLOC:  1484   50.262598 -0.11937306D+00 -0.11937306D+00 -0.11885613D-09
VLOC:  1483   49.741747 -0.12062303D+00 -0.12062302D+00 -0.12010068D-09
VLOC:  1482   49.226293 -0.12188608D+00 -0.12188608D+00 -0.12135827D-09
VLOC:  1481   48.716181 -0.12316236D+00 -0.12316236D+00 -0.12262903D-09
VLOC:  1480   48.211354 -0.12445201D+00 -0.12445201D+00 -0.12391310D-09
VLOC:  1479   47.711759 -0.12575516D+00 -0.12575516D+00 -0.12521059D-09
VLOC:  1478   47.217341 -0.12707196D+00 -0.12707196D+00 -0.12652168D-09
VLOC:  1477   46.728047 -0.12840254D+00 -0.12840254D+00 -0.12784648D-09
VLOC:  1476   46.243823 -0.12974706D+00 -0.12974706D+00 -0.12918519D-09
VLOC:  1475   45.764617 -0.13110565D+00 -0.13110565D+00 -0.13053791D-09
VLOC:  1474   45.290376 -0.13247848D+00 -0.13247848D+00 -0.13190479D-09
VLOC:  1473   44.821050 -0.13386567D+00 -0.13386567D+00 -0.13328597D-09
VLOC:  1472   44.356587 -0.13526739D+00 -0.13526739D+00 -0.13468163D-09
VLOC:  1471   43.896938 -0.13668379D+00 -0.13668379D+00 -0.13609192D-09
VLOC:  1470   43.442051 -0.13811503D+00 -0.13811503D+00 -0.13751694D-09
VLOC:  1469   42.991879 -0.13956124D+00 -0.13956124D+00 -0.13895687D-09
VLOC:  1468   42.546371 -0.14102260D+00 -0.14102260D+00 -0.14041193D-09
VLOC:  1467   42.105480 -0.14249927D+00 -0.14249927D+00 -0.14188220D-09
VLOC:  1466   41.669158 -0.14399139D+00 -0.14399139D+00 -0.14336785D-09
VLOC:  1465   41.237357 -0.14549914D+00 -0.14549914D+00 -0.14486909D-09
VLOC:  1464   40.810030 -0.14702268D+00 -0.14702268D+00 -0.14638601D-09
VLOC:  1463   40.387132 -0.14856217D+00 -0.14856217D+00 -0.14791887D-09
VLOC:  1462   39.968617 -0.15011778D+00 -0.15011778D+00 -0.14946769D-09
VLOC:  1461   39.554438 -0.15168968D+00 -0.15168968D+00 -0.15103283D-09
VLOC:  1460   39.144551 -0.15327804D+00 -0.15327804D+00 -0.15261431D-09
VLOC:  1459   38.738912 -0.15488303D+00 -0.15488303D+00 -0.15421231D-09
VLOC:  1458   38.337476 -0.15650483D+00 -0.15650483D+00 -0.15582710D-09
VLOC:  1457   37.940200 -0.15814361D+00 -0.15814361D+00 -0.15745880D-09
VLOC:  1456   37.547041 -0.15979955D+00 -0.15979954D+00 -0.15910756D-09
VLOC:  1455   37.157956 -0.16147282D+00 -0.16147282D+00 -0.16077356D-09
VLOC:  1454   36.772903 -0.16316362D+00 -0.16316362D+00 -0.16245708D-09
VLOC:  1453   36.391840 -0.16487213D+00 -0.16487213D+00 -0.16415816D-09
VLOC:  1452   36.014725 -0.16659852D+00 -0.16659852D+00 -0.16587709D-09
VLOC:  1451   35.641519 -0.16834299D+00 -0.16834299D+00 -0.16761401D-09
VLOC:  1450   35.272180 -0.17010573D+00 -0.17010573D+00 -0.16936910D-09
VLOC:  1449   34.906669 -0.17188693D+00 -0.17188693D+00 -0.17114257D-09
VLOC:  1448   34.544945 -0.17368677D+00 -0.17368677D+00 -0.17293464D-09
VLOC:  1447   34.186969 -0.17550547D+00 -0.17550547D+00 -0.17474547D-09
VLOC:  1446   33.832704 -0.17734320D+00 -0.17734320D+00 -0.17657523D-09
VLOC:  1445   33.482109 -0.17920018D+00 -0.17920018D+00 -0.17842416D-09
VLOC:  1444   33.135147 -0.18107661D+00 -0.18107661D+00 -0.18029248D-09
VLOC:  1443   32.791781 -0.18297268D+00 -0.18297268D+00 -0.18218033D-09
VLOC:  1442   32.451973 -0.18488861D+00 -0.18488861D+00 -0.18408797D-09
VLOC:  1441   32.115686 -0.18682460D+00 -0.18682460D+00 -0.18601556D-09
VLOC:  1440   31.782884 -0.18878086D+00 -0.18878086D+00 -0.18796337D-09
VLOC:  1439   31.453530 -0.19075760D+00 -0.19075760D+00 -0.18993174D-09
VLOC:  1438   31.127590 -0.19275505D+00 -0.19275505D+00 -0.19192034D-09
VLOC:  1437   30.805027 -0.19477340D+00 -0.19477340D+00 -0.19392993D-09
VLOC:  1436   30.485807 -0.19681290D+00 -0.19681290D+00 -0.19596066D-09
VLOC:  1435   30.169895 -0.19887375D+00 -0.19887375D+00 -0.19801255D-09
VLOC:  1434   29.857256 -0.20095618D+00 -0.20095618D+00 -0.20008592D-09
VLOC:  1433   29.547857 -0.20306041D+00 -0.20306041D+00 -0.20218108D-09
VLOC:  1432   29.241665 -0.20518668D+00 -0.20518668D+00 -0.20429813D-09
VLOC:  1431   28.938645 -0.20733521D+00 -0.20733521D+00 -0.20643737D-09
VLOC:  1430   28.638765 -0.20950624D+00 -0.20950624D+00 -0.20859897D-09
VLOC:  1429   28.341993 -0.21170000D+00 -0.21170000D+00 -0.21078325D-09
VLOC:  1428   28.048296 -0.21391674D+00 -0.21391674D+00 -0.21299035D-09
VLOC:  1427   27.757643 -0.21615668D+00 -0.21615668D+00 -0.21522062D-09
VLOC:  1426   27.470002 -0.21842008D+00 -0.21842008D+00 -0.21747423D-09
VLOC:  1425   27.185341 -0.22070718D+00 -0.22070718D+00 -0.21975138D-09
VLOC:  1424   26.903630 -0.22301823D+00 -0.22301823D+00 -0.22205246D-09
VLOC:  1423   26.624839 -0.22535348D+00 -0.22535348D+00 -0.22437760D-09
VLOC:  1422   26.348936 -0.22771318D+00 -0.22771318D+00 -0.22672705D-09
VLOC:  1421   26.075893 -0.23009759D+00 -0.23009759D+00 -0.22910113D-09
VLOC:  1420   25.805678 -0.23250697D+00 -0.23250697D+00 -0.23150007D-09
VLOC:  1419   25.538264 -0.23494157D+00 -0.23494157D+00 -0.23392413D-09
VLOC:  1418   25.273622 -0.23740167D+00 -0.23740167D+00 -0.23637362D-09
VLOC:  1417   25.011721 -0.23988753D+00 -0.23988753D+00 -0.23884869D-09
VLOC:  1416   24.752535 -0.24239942D+00 -0.24239942D+00 -0.24134969D-09
 !D s =  0.2345079811515274
 !D univol =  17358.36039232394
 !D etot1  =  0.1855506995964421
 CHGPC  =   0.03665884
 (file) F_POT( 3)  = ./fort.39
 READ POTENTIAL FILE 39
   1.000  1.000   3   0  : NATOMN, IVAL, ILOC, ITPCC
ldapw91   : NAME 
    16.220000    5.550000    1.192400   -0.192400  :   ALP,CC
 1501   96.000000   60.000000  :   NMESH,  XH, RMAX
 VALL is read from file 39
    1   2   1  :   IL, ITAU(IL1),IVANL(IL1) 
    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
    1   1   1   1   1   1  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    2   1   1   1   2   1  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    3   1   1   2   1   2  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    4   1   2   1   2   1  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
    5   1   2   2   1   2  1087   9 MM, L1,T1,L2,T2,L3,NRC,MORD
 IN POTRVD--->MM,MMT= 5 30
    1   1  1.00000000
    1   2  0.00000000
    2   1  0.00000000
    2   2  1.00000000
 mat   s   and sinv 
  -0.4419E-01 -0.6999E-01      -0.5597E+03  0.6525E+03
  -0.3637E-01 -0.6003E-01       0.3391E+03 -0.4120E+03
   1 -0.0027  0.0142  0.0000  0.0000  0.0000
   2  0.0142  0.0414  0.0000  0.0000  0.0000
   3  0.0000  0.0000 -0.0123  0.0000  0.0000
   4  0.0000  0.0000  0.0000 -0.0123  0.0000
   5  0.0000  0.0000  0.0000  0.0000 -0.0123
 IL1 =   1 T1=   1 T2=   1 T=  1.000000000000
 IL1 =   1 T1=   1 T2=   2 T=  0.000000000000
 IL1 =   1 T1=   2 T2=   1 T=  0.000000000000
 IL1 =   1 T1=   2 T2=   2 T=  1.000000000000
 IL1 =   2 T1=   1 T2=   1 T=  1.000000000000
ATOM_CHG:      1.00000000      1.00000000
 !D s =  1.324906248603921E-02
 !D univol =  17358.36039232394
 !D etot1  =  0.1865147923887169
 (file) F_POT( 4)  = ./fort.40
 READ POTENTIAL FILE 40
  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 40
    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 30
   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 =  1.221210853651099
 !D univol =  17358.36039232394
 !D etot1  =  0.1875490827295702
 TOTAL ENERGY CORRECTION FROM PS     =     0.1875490827D+00
 TOTAL PARTIAL CHARGE         SCHGPC =       348.2671784868
 TOTAL LOCALIZED CHARGE (QLCTOT)     =         0.0000000000
 KQITG, MMT =   30  30
 !neg =  336
 NUMBER OF BANDS SHOULD BE .GT.  318
 KLMT NLMT =   20  20
 KLMTT  MAX LMTT =    38   38
 KLMTA  MAX LMTA =  1261 1261
 ***************** 2D INFORMATION *****************
  CELL SIZE(LZ) :  60.0000 A.U., Z1 :  30.0000 A.U.
  # OF G_PARALLEL VECTOR      :  5143
  # OF REAL SPACE DATA POINTS :   288
  SMOOTHING FOR G_PARALLEL=0
  NRZ_LEFT  :   148, Z_LEFT  :  -29.37500
  NRZ_RIGHT :   142, Z_RIGHT :   29.37500
 **************************************************
 **************************************************
  NCPU     NGP_S     NGP_E       NGP      NATM
 --------------------------------------------------
     0         1       321       321         8
     1       322       642       321         8
     2       643       963       321         8
     3       964      1284       321         8
     4      1285      1605       321         8
     5      1606      1926       321         8
     6      1927      2247       321         8
     7      2248      2568       321         8
     8      2569      2889       321         8
     9      2890      3211       322         8
    10      3212      3533       322         8
    11      3534      3855       322         8
    12      3856      4177       322         8
    13      4178      4499       322         8
    14      4500      4821       322         9
    15      4822      5143       322         9
 **************************************************
 nac   = 1947
 TOTCH =     635.000000000000
 *** EWALD METHOD INFORMATION ***
  QGB=   1.59229 QRB=  73.31631
    G=   0.10421
  NKG=   61    NEX,NEY=   4,   4
  NKR=   61    NEX,NEY=   4,   4
 ********************************
 EWALD= 251138.6404290584 EWG= 246495.1819164961 EWR=   4643.4585125622
 ATOM              COORDINATES                      EWALD FORCES
   1    -0.093544   -0.470664    0.246323   -0.33967  -1.65053  26.73947
   2     0.012883   -0.332071    0.246630    1.32081   0.66052  26.77105
   3    -0.097589   -0.368893    0.249033   -2.01188   0.31062 161.84572
   4     0.088019    0.211044    0.043228   -1.00704  -0.61692  19.75415
   5     0.199135    0.308723    0.014261    0.34133   0.43186  17.64893
   6     0.161024    0.294345    0.043591   -1.00324   2.58147 120.58334
   7     0.415606    0.368937    0.212975   -0.00563  -0.92269  26.47842
   8    -0.427375    0.476928    0.209868    1.86465  -0.04217  26.18373
   9     0.457325    0.470288    0.204819    1.09330   0.11569 154.25835
  10    -0.401190    0.188216    0.116364   -0.72826   1.27077  22.65515
  11    -0.227593    0.146078    0.142498    0.59002   0.74036  24.94054
  12    -0.313710    0.119300    0.121573    0.12280   1.54216 137.61574
  13    -0.038899    0.098193    0.086504   -0.34973   0.59026  22.54578
  14    -0.024991   -0.026693    0.053004   -0.23747  -1.28618  19.87735
  15    -0.030122    0.073968    0.055745   -1.94604   2.59766 119.99760
  16    -0.265670   -0.402951    0.124326   -0.48936   0.90536  23.88135
  17    -0.297064    0.464966    0.094181   -0.37889  -0.76991  21.31360
  18    -0.214491   -0.489760    0.113364    1.89259  -1.74209 136.84723
  19     0.239804    0.203204    0.215318   -1.43074  -0.21291  26.87792
  20     0.328221    0.210951    0.174767   -0.12277   0.08582  23.40532
  21     0.349755    0.210895    0.204912    2.61622  -0.14484 156.62802
  22     0.312753   -0.379142    0.157228   -0.07485   0.46805  25.67441
  23     0.404894   -0.471680    0.121521    1.48838  -1.21759  22.84430
  24     0.313378   -0.419622    0.127827   -1.61906  -1.34912 139.64044
  25    -0.188857   -0.179730    0.107402    0.80957  -0.40132  22.26540
  26    -0.298517   -0.041646    0.121183    0.19058   1.29102  23.23727
  27    -0.301318   -0.145870    0.119415    0.48603  -0.95774 139.87751
  28     0.490853    0.472476    0.055324   -0.39962   0.23215  19.80270
  29     0.476697    0.323435    0.077769   -0.55958  -0.96477  21.40015
  30    -0.445775    0.402085    0.071413    2.83826  -2.12165 126.21412
  31    -0.346261   -0.265291    0.034495    2.41867  -0.95801  18.76389
  32    -0.395821   -0.189511    0.077994    1.53696   0.43911  23.06889
  33    -0.440477   -0.224629    0.050189   39.03042  -1.02883 148.22697
  34     0.049850   -0.001227    0.236920    0.72019   0.15186  28.44961
  35    -0.085758   -0.070910    0.210532   -0.96788  -0.70323  26.11276
  36     0.004351   -0.001960    0.209902    0.14708   1.36634 155.53987
  37     0.311389   -0.088564    0.143448    0.37076   0.06478  25.86602
  38     0.314252   -0.161908    0.099149   -4.15983  -2.04798  25.57208
  39     0.262808   -0.081504    0.114958   -5.55495   4.43177 142.39468
  40     0.264221    0.221321    0.089956   -1.14390   0.75682  21.17067
  41     0.382323    0.090874    0.101982    0.54184  -0.73926  22.31896
  42     0.358866    0.188506    0.105835    1.27285   3.18577 135.90719
  43    -0.269351   -0.202680    0.175625   -0.06505  -0.46916  23.73569
  44    -0.221671   -0.274132    0.221107    0.08079  -1.12501  26.70657
  45    -0.257585   -0.185165    0.206747   -0.52832   1.16842 156.42609
  46     0.355737   -0.388196    0.230655    1.24819  -0.80431  26.84040
  47     0.313440   -0.232283    0.229810    0.55093   1.35821  26.74516
  48     0.262215   -0.326137    0.228564   -1.70081   0.08836 158.87836
  49    -0.043007    0.426937    0.130842   -1.25051   0.38403  23.00005
  50     0.137873    0.461541    0.126581    0.64627   0.99112  22.44932
  51     0.069572    0.389004    0.138120   -0.43554  -0.71461 141.29896
  52    -0.084608   -0.373876    0.021881    1.46102  -0.84825  19.83672
  53    -0.167690   -0.235616   -0.027203   -0.48117  -0.55049  17.86145
  54    -0.191580   -0.342889    0.009580    1.33233  -1.18383 113.53052
  55     0.032021    0.402512    0.190111   -0.51534   0.24680  24.31856
  56     0.118938    0.455880    0.233345    0.89249   0.86571  27.21363
  57     0.047743    0.382567    0.221872   -1.93443  -2.34134 158.77847
  58    -0.013689    0.073909    0.161247    0.02652  -0.78709  25.62510
  59     0.013754    0.226005    0.145084    0.23723   1.26865  24.29983
  60    -0.023692    0.133570    0.137157   -0.98310   0.71405 140.54980
  61     0.369389   -0.152010    0.089722    5.80966  -0.44709 138.31646
  62     0.370652   -0.152010    0.052694   -3.08220   2.03261 137.57411
  63     0.370652   -0.005568    0.040823   -0.93687  10.64407 117.90019
  64     0.223626   -0.226123    0.043929   -9.60001  -4.40014 117.34659
  65    -0.484496   -0.225726    0.040578  -26.20825  -3.88129  88.85156
  66     0.014796   -0.301758    0.086751    0.17187  -1.73316  21.22860
  67     0.072362   -0.158911    0.110109    0.43195   0.44669  23.46156
  68    -0.024322   -0.208905    0.097861   -1.99491  -1.10901 133.12679
  69    -0.455712   -0.102327    0.206121    1.28543  -0.12681  26.38588
  70     0.422576    0.024254    0.205943    0.10566   1.37755  26.37727
  71     0.430004   -0.078846    0.199615   -0.77236  -0.30071 154.85206
  72     0.378155   -0.416245    0.001089   -0.18073  -0.53271  16.79834
  73     0.437005   -0.327673    0.044611   -0.01709  -1.46174  20.35213
  74     0.366932   -0.414028    0.032011   -2.86964  -6.49591 117.13207
  75    -0.477548    0.007234   -0.025800    1.24921   1.09300  16.25210
  76     0.498775   -0.101028    0.008660    1.44561  -0.11066  18.06423
  77     0.435644   -0.032245   -0.008917    0.14913   4.14482 102.72147
  78    -0.182444    0.136203   -0.044297    0.46789   1.02193  17.23650
  79    -0.248317    0.045606   -0.045073   -1.55756   1.22067 102.40810
  80     0.238246    0.155007   -0.042379   -0.17592  -1.49752  16.99266
  81     0.250632    0.256234   -0.044441    0.57541   0.69420 102.25817
  82     0.030125    0.281788   -0.041586    0.96694   0.19286  17.61644
  83    -0.220781    0.412904   -0.041887    0.67006  -1.35193  17.52447
  84    -0.088177    0.275244   -0.051711   -1.11164   0.23856 101.45367
  85    -0.418143    0.491525   -0.043765    0.04498  -0.44873  17.06491
  86     0.379479    0.415315   -0.044128   -0.59491  -1.27528  17.05827
  87     0.439894   -0.493206   -0.045967   -0.53423  -0.22416 100.73297
  88    -0.209101   -0.406787   -0.016727    0.24341  -0.79597  17.15152
  89    -0.277433    0.499447   -0.048191    0.96798  -0.44990 100.21434
  90     0.284534   -0.123436   -0.029967    0.55170   1.00069  17.06704
  91     0.204405   -0.194904   -0.039563   -0.63332  -1.66971 100.04026
  92     0.091791   -0.179534   -0.031628   -1.39047   0.19382  17.67004
  93    -0.172431   -0.060137   -0.045947    0.03169   0.25159  16.89810
  94    -0.106870   -0.166731   -0.047818    0.75362   0.08603 100.13741
  95     0.073977    0.038053   -0.119289    0.17626   1.37423 127.67966
  96     0.398893    0.049075   -0.117368    0.47790   1.12614 129.02955
  97    -0.256958    0.057653   -0.111877   -0.88104   0.50855 129.93926
  98     0.246553    0.311204   -0.107140    0.24974  -0.71248 133.25431
  99    -0.427951    0.292874   -0.118169    0.11932  -0.58232 128.34551
 100    -0.072965    0.303076   -0.114329   -0.37332   0.28877 128.63845
 101     0.092434   -0.447024   -0.112910   -1.47302  -0.30879 132.45747
 102     0.406375   -0.435052   -0.110874    0.38916  -0.04184 131.23862
 103    -0.264970   -0.452145   -0.115040    0.77343   0.22312 128.62584
 104     0.239646   -0.192446   -0.109616    0.46973  -0.01343 132.09225
 105    -0.430883   -0.182343   -0.119484    0.90277  -0.19541 127.41735
 106    -0.088223   -0.204573   -0.110921   -0.87692  -1.09189 130.11226
 107     0.029784    0.184653   -0.187361    0.45401   0.72047  77.81407
 108     0.359372    0.194311   -0.187716   -0.01834   0.32819  77.89734
 109    -0.295327    0.182300   -0.189551   -0.50350   0.02184  76.85468
 110     0.206560    0.451079   -0.181982   -0.32501  -1.16055  80.77251
 111    -0.473417    0.448443   -0.186752    0.11889  -1.00333  78.15319
 112    -0.133793    0.429869   -0.185670    0.16403  -0.04175  78.88864
 113     0.032528   -0.317142   -0.186522   -0.52054  -0.38578  78.27773
 114     0.367830   -0.304790   -0.183507    0.11130  -0.14539  79.80256
 115    -0.299053   -0.326914   -0.186996    0.30366   0.93479  77.97628
 116     0.192443   -0.071988   -0.188075    0.43366   0.48640  76.98033
 117    -0.477865   -0.059486   -0.189060    0.95313   0.39891  76.46054
 118    -0.121977   -0.069616   -0.186559   -1.51312  -0.03548  78.45095
 119     0.000000   -0.166667   -0.260267   -0.15890  -0.13913  25.90621
 120     0.333333   -0.166667   -0.260267    0.13606  -0.19095  25.94196
 121    -0.333333   -0.166667   -0.260267    0.13949  -0.01516  26.45311
 122     0.166667    0.083333   -0.260267    0.10964   0.29671  26.12523
 123     0.500000    0.083333   -0.260267    0.02323   0.23747  26.14029
 124    -0.166667    0.083333   -0.260267   -0.00693  -0.06879  26.08627
 125     0.000000    0.333333   -0.260267    0.28123   0.26585  26.45220
 126     0.333333    0.333333   -0.260267   -0.17015   0.20338  26.46464
 127    -0.333333    0.333333   -0.260267   -0.07402   0.15191  26.33112
 128     0.166667   -0.416667   -0.260267    0.07909  -0.30262  26.34636
 129     0.500000   -0.416667   -0.260267   -0.12384   0.03837  26.12011
 130    -0.166667   -0.416667   -0.260267    0.14644  -0.10039  26.20846
 neordr=
   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20
  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80
  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140
 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220
 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260
 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280
 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320
 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336
 nrvf_ordr=
   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20
  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80
  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140
 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220
 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260
 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280
 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320
 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336
              ........     Total Charge Density = 634.9999997913819
 ** nmatsz  =  0
 ** iba(1) =  36677
 Ini_zaj Ver.3 NCM=1
Solve Poisson equation......

 ************* BLOCK GRAM-SCHMIDT *************
 NUMBER OF ELEMENTS FOR BLOCK GMS :   500
 MAXIMUM LOOPS FOR CONVERGENCE    :    10
 MAXIMUM RETRIES IN CHOLESKY FAC. :    10
 MSG_MODE                         :     1
 TOLERANCE FOR LOST DIGITS        :  2.0000E+02
 NCM                              :     1
 modnrm                           :     1
 kimg                             :     2
 **********************************************

 ***********************************************************************
 *                                                                     *
 *                              START SCF                              *
 *                                                                     *
 ***********************************************************************

 *I* restart data written in restart.data 
   --------   SM correction  -------
 sm_n = 0 Dopping = 0.000000000000000E+00
Q_VECTOR(BUCS) =      0.00000000     0.00000000     0.00000000
Q_VECTOR(CARTS) =      0.00000000     0.00000000     0.00000000
CPU:        124.2132
              ........     Total Charge Density = 634.9999999999999
               Charge:xc_gga =    635.00000000
Solve Poisson equation......

