vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 04 28 
  23:26:25 
 
 
  (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE, Gaussian smear (after MD NPT test-2)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00000001
       -0.02000000
       0
       2
       1
      400.00000000
    4146
        1.11000000      0.73000000
  Auto
       1
        0.20000000
       1
   T  
   T  
       1
 
 
  
   
    
           14.88018712       0.00000000       0.00000000 
            0.00000000      14.88018712       0.00000000 
            0.00000000       0.00000000      12.67431531 
    
       2806.34649957 
    
            0.06720346       0.00000000       0.00000000 
            0.00000000       0.06720346       0.00000000 
            0.00000000       0.00000000       0.07889973 
    
   
   
           0.00441327       0.97818300       0.97263400 
           0.15979400       0.19392600       0.09977170 
           0.06628620       0.03739000       0.23371500 
           0.20081500       0.18038000       0.34301900 
           0.96867200       0.17070400       0.68451900 
           0.17241700       0.18575000       0.65381300 
           0.98743400       0.96508400       0.71014900 
           0.14698100       0.11982100       0.87831300 
           0.09378530       0.41371400       0.06767460 
           0.20350300       0.57951700       0.15503700 
           0.03573350       0.31277200       0.28029100 
           0.17911100       0.53906700       0.39513200 
           0.02006810       0.38102000       0.67665500 
           0.25520000       0.38208800       0.73706500 
           0.96508800       0.31246900       0.90958300 
           0.13308800       0.52502500       0.85489700 
           0.88613800       0.59886100       0.98938400 
           0.19401500       0.89901000       0.11107200 
           0.03619450       0.70557400       0.17899100 
           0.12724900       0.82692000       0.33861800 
           0.97343800       0.63742700       0.42567100 
           0.07497830       0.80824600       0.57758600 
           0.02661780       0.71075300       0.81006900 
           0.16252200       0.87332700       0.86335700 
           0.31069000       0.07501090       0.01380940 
           0.54647100       0.19202500       0.14536500 
           0.49217400       0.89308100       0.34136700 
           0.51813700       0.10675100       0.36591400 
           0.32891400       0.10476100       0.51388800 
           0.53163900       0.18775600       0.67280400 
           0.26331500       0.84346600       0.66408600 
           0.48802300       0.13649900       0.91078200 
           0.44319300       0.41964500       0.14210900 
           0.50713900       0.62008500       0.19269600 
           0.37575600       0.27781700       0.29838100 
           0.52810800       0.52466400       0.44559100 
           0.15511400       0.34803900       0.49168600 
           0.50008100       0.43067600       0.65451500 
           0.36467200       0.30218600       0.53556900 
           0.43083700       0.42803400       0.89802600 
           0.26388000       0.69041500       0.94138500 
           0.61545400       0.72205900       0.01488580 
           0.41969500       0.80229100       0.11962400 
           0.31222600       0.82254200       0.43981400 
           0.35514400       0.62523100       0.49189000 
           0.62645500       0.83228100       0.51924500 
           0.33361800       0.57466100       0.73205700 
           0.41720800       0.79214600       0.79733900 
           0.67848300       0.93777200       0.99000300 
           0.84018800       0.21892100       0.07698260 
           0.69674200       0.05031620       0.20673600 
           0.90246200       0.15358900       0.30260900 
           0.75224400       0.98628600       0.46885600 
           0.80842800       0.17730300       0.52981900 
           0.51007500       0.97689600       0.75624000 
           0.81844200       0.07245030       0.92020700 
           0.68805500       0.35507900       0.05796920 
           0.93263900       0.51096900       0.20139800 
           0.60765100       0.35943000       0.30563600 
           0.77032200       0.48807500       0.35147700 
           0.66829600       0.34463800       0.54742000 
           0.84506900       0.49543900       0.58786900 
           0.61815600       0.33214500       0.83407100 
           0.79088900       0.44922800       0.87968500 
           0.53939200       0.61268100       0.81536300 
           0.84010300       0.78822600       0.05966550 
           0.66328300       0.67251700       0.34238300 
           0.76250500       0.84814100       0.27183600 
           0.65981700       0.62612300       0.61361900 
           0.83934100       0.80099200       0.48352400 
           0.64279300       0.80868400       0.77592500 
           0.84477600       0.84836600       0.82095400 
           0.06375440       0.05919350       0.90390500 
           0.10041700       0.10382600       0.14312400 
           0.09885700       0.29995800       0.18496000 
           0.25692600       0.14777700       0.08895220 
           0.14874700       0.09462210       0.30549700 
           0.26969400       0.12727700       0.41913500 
           0.08740470       0.27357600       0.37112300 
           0.27875500       0.23158000       0.28990800 
           0.06662340       0.17248500       0.63942600 
           0.25081400       0.12010400       0.60207600 
           0.98216900       0.27603300       0.79363800 
           0.37993500       0.30743000       0.41289700 
           0.97200700       0.07064290       0.71418300 
           0.23914900       0.06633740       0.92325100 
           0.13341600       0.18491600       0.97484600 
           0.17339400       0.17579000       0.77733600 
           0.10384500       0.49765800       0.97486500 
           0.17771900       0.46679800       0.11147400 
           0.11894000       0.64550900       0.15587600 
           0.25970900       0.63417800       0.05806260 
           0.07089580       0.37077700       0.56581100 
           0.18144600       0.44078300       0.44432400 
           0.09029430       0.57375400       0.43883600 
           0.20640300       0.55503800       0.27430800 
           0.11189700       0.41274800       0.73596400 
           0.21889100       0.30919600       0.57592500 
           0.21190300       0.41397300       0.84320200 
           0.26631300       0.58391500       0.44717400 
           0.33845800       0.37216600       0.80299900 
           0.21730000       0.58838800       0.84676100 
           0.95210800       0.66430700       0.92363300 
           0.28740000       0.48424900       0.69971300 
           0.18498700       0.87542500       0.98456700 
           0.28917200       0.85395300       0.11923100 
           0.06298900       0.96450600       0.07956700 
           0.28594000       0.99019100       0.07570380 
           0.09907480       0.79373000       0.17636000 
           0.22926700       0.81533000       0.36770300 
           0.12918800       0.90950300       0.26911900 
           0.46825000       0.85642600       0.22659800 
           0.02784800       0.68743100       0.51657600 
           0.17414600       0.79665100       0.62273500 
           0.02958690       0.90640300       0.62244000 
           0.08037280       0.82998700       0.45228600 
           0.02270910       0.72322600       0.68632000 
           0.15312200       0.76965400       0.87122900 
           0.04236540       0.93668200       0.80933000 
           0.22806400       0.88390000       0.77158100 
           0.53346900       0.16833700       0.01975730 
           0.63539700       0.12356000       0.16008500 
           0.53428400       0.40759500       0.20133000 
           0.59649000       0.28243100       0.15030400 
           0.49360500       0.00596702       0.32807000 
           0.61444200       0.07438030       0.32985100 
           0.43982900       0.19266100       0.27371200 
           0.57567300       0.22560500       0.30835000 
           0.42940200       0.09671500       0.47956000 
           0.54569400       0.08362780       0.68617600 
           0.40484900       0.21274400       0.57987300 
           0.61175400       0.25725000       0.57275800 
           0.47805900       0.19146300       0.79730100 
           0.51032500       0.03819300       0.86021500 
           0.38979900       0.11794200       0.94846300 
           0.60804400       0.21878800       0.74187200 
           0.42192700       0.40541500       0.01579670 
           0.45195800       0.52696200       0.17654200 
           0.43703800       0.71454600       0.19181100 
           0.59579200       0.65077000       0.92014500 
           0.38258600       0.35614500       0.22306700 
           0.59063900       0.39770200       0.41743600 
           0.43455200       0.57530700       0.43606600 
           0.57696600       0.63910700       0.28571400 
           0.42554100       0.36265400       0.60595400 
           0.59756200       0.39021100       0.63645200 
           0.49608200       0.49282900       0.56107100 
           0.60053900       0.59841600       0.47902100 
           0.52345300       0.37398800       0.86704300 
           0.48363500       0.51861700       0.89881700 
           0.42756600       0.53249900       0.74143100 
           0.61907300       0.59751200       0.72166900 
           0.33521300       0.68659100       0.85229400 
           0.57452500       0.64978900       0.09335080 
           0.50928900       0.78665500       0.05033060 
           0.63461400       0.82181000       0.89171600 
           0.33206000       0.75011400       0.00251379 
           0.56394200       0.84806200       0.42115400 
           0.39451200       0.86808300       0.39187400 
           0.65320500       0.97464900       0.12925200 
           0.34781100       0.73056200       0.47138000 
           0.70414900       0.77477200       0.46648800 
           0.29689500       0.87375500       0.54822300 
           0.67839100       0.92527100       0.52397500 
           0.33791100       0.61076100       0.61565900 
           0.50472800       0.74473600       0.77689300 
           0.35552700       0.80244900       0.69869800 
           0.45506400       0.89587900       0.79493600 
           0.71648700       0.02352120       0.90964900 
           0.80103300       0.16216600       0.98645300 
           0.77366200       0.29645100       0.07886680 
           0.91983600       0.25045600       0.00358398 
           0.81696200       0.13463300       0.21713100 
           0.97113700       0.07620630       0.27860200 
           0.86375200       0.17465000       0.41947800 
           0.96070500       0.24171300       0.26936900 
           0.76330300       0.08177590       0.51740500 
           0.88972800       0.17906500       0.60999800 
           0.74878700       0.26657300       0.54244000 
           0.98451300       0.47607400       0.63767800 
           0.60410800       0.91044400       0.75537900 
           0.91157500       0.02267350       0.97890100 
           0.65616500       0.31333700       0.94876800 
           0.88976800       0.38347800       0.88912800 
           0.74288400       0.43530300       0.01080840 
           0.99379100       0.42483200       0.20180700 
           0.92307600       0.54888000       0.08526800 
           0.90762500       0.52782900       0.90244000 
           0.70347400       0.41154300       0.30510600 
           0.84479400       0.48332900       0.26598200 
           0.72332300       0.58612200       0.31506300 
           0.96360200       0.59473500       0.25965900 
           0.76904200       0.44637000       0.52364700 
           0.88082800       0.40472500       0.63281800 
           0.75412000       0.58518600       0.63086500 
           0.87466200       0.53608000       0.45734000 
           0.69758900       0.40068000       0.81531000 
           0.03634530       0.36012300       0.98040000 
           0.77957600       0.55317300       0.91108300 
           0.05176200       0.60417300       0.79827600 
           0.75411300       0.73489100       0.03927640 
           0.91074700       0.71726800       0.08215570 
           0.77492700       0.01688440       0.05987770 
           0.91767000       0.86782800       0.95501400 
           0.69876500       0.76092600       0.27771900 
           0.03989220       0.71431500       0.30274200 
           0.74095900       0.97430600       0.34886200 
           0.81398700       0.83211700       0.16831100 
           0.83686700       0.81345900       0.36349100 
           0.89287400       0.71133500       0.46962500 
           0.64367700       0.72600800       0.62556600 
           0.83930500       0.91273600       0.49518100 
           0.74858900       0.83145900       0.76947000 
           0.91644600       0.75612700       0.79863800 
           0.76265000       0.87811700       0.96165500 
           0.89703200       0.91395900       0.74269300 
   
  
  
           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 
  
 
 
  
          3        3        3 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
         0.00000000       0.33333333       0.00000000 
         0.00000000       0.00000000       0.33333333 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.00000000       0.33333333       0.00000000 
          0.33333333       0.33333333       0.00000000 
         -0.33333333       0.33333333       0.00000000 
          0.00000000       0.00000000       0.33333333 
          0.33333333       0.00000000       0.33333333 
          0.00000000       0.33333333       0.33333333 
         -0.33333333       0.00000000       0.33333333 
          0.00000000      -0.33333333       0.33333333 
          0.33333333       0.33333333       0.33333333 
         -0.33333333       0.33333333       0.33333333 
         -0.33333333      -0.33333333       0.33333333 
          0.33333333      -0.33333333       0.33333333 
  
  
          0.03703704 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
          0.07407407 
  
 
 
  
   (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00000001
       38
       10
     4146
       -1
       -1
      1152.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       80
       80
       64
      160
      160
      128
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    T  
    F  
    T  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        6
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000
         0.00000000      0.00000000
         1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
         7.79540694
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       216 
         2 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      72Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
     144O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          14.88018712       0.00000000       0.00000000 
           0.00000000      14.88018712       0.00000000 
           0.00000000       0.00000000      12.67431531 
   
      2806.34649957 
   
           0.06720346       0.00000000       0.00000000 
           0.00000000       0.06720346       0.00000000 
           0.00000000       0.00000000       0.07889973 
   
  
  
          0.00441327       0.97818300       0.97263400 
          0.15979400       0.19392600       0.09977170 
          0.06628620       0.03739000       0.23371500 
          0.20081500       0.18038000       0.34301900 
          0.96867200       0.17070400       0.68451900 
          0.17241700       0.18575000       0.65381300 
          0.98743400       0.96508400       0.71014900 
          0.14698100       0.11982100       0.87831300 
          0.09378530       0.41371400       0.06767460 
          0.20350300       0.57951700       0.15503700 
          0.03573350       0.31277200       0.28029100 
          0.17911100       0.53906700       0.39513200 
          0.02006810       0.38102000       0.67665500 
          0.25520000       0.38208800       0.73706500 
          0.96508800       0.31246900       0.90958300 
          0.13308800       0.52502500       0.85489700 
          0.88613800       0.59886100       0.98938400 
          0.19401500       0.89901000       0.11107200 
          0.03619450       0.70557400       0.17899100 
          0.12724900       0.82692000       0.33861800 
          0.97343800       0.63742700       0.42567100 
          0.07497830       0.80824600       0.57758600 
          0.02661780       0.71075300       0.81006900 
          0.16252200       0.87332700       0.86335700 
          0.31069000       0.07501090       0.01380940 
          0.54647100       0.19202500       0.14536500 
          0.49217400       0.89308100       0.34136700 
          0.51813700       0.10675100       0.36591400 
          0.32891400       0.10476100       0.51388800 
          0.53163900       0.18775600       0.67280400 
          0.26331500       0.84346600       0.66408600 
          0.48802300       0.13649900       0.91078200 
          0.44319300       0.41964500       0.14210900 
          0.50713900       0.62008500       0.19269600 
          0.37575600       0.27781700       0.29838100 
          0.52810800       0.52466400       0.44559100 
          0.15511400       0.34803900       0.49168600 
          0.50008100       0.43067600       0.65451500 
          0.36467200       0.30218600       0.53556900 
          0.43083700       0.42803400       0.89802600 
          0.26388000       0.69041500       0.94138500 
          0.61545400       0.72205900       0.01488580 
          0.41969500       0.80229100       0.11962400 
          0.31222600       0.82254200       0.43981400 
          0.35514400       0.62523100       0.49189000 
          0.62645500       0.83228100       0.51924500 
          0.33361800       0.57466100       0.73205700 
          0.41720800       0.79214600       0.79733900 
          0.67848300       0.93777200       0.99000300 
          0.84018800       0.21892100       0.07698260 
          0.69674200       0.05031620       0.20673600 
          0.90246200       0.15358900       0.30260900 
          0.75224400       0.98628600       0.46885600 
          0.80842800       0.17730300       0.52981900 
          0.51007500       0.97689600       0.75624000 
          0.81844200       0.07245030       0.92020700 
          0.68805500       0.35507900       0.05796920 
          0.93263900       0.51096900       0.20139800 
          0.60765100       0.35943000       0.30563600 
          0.77032200       0.48807500       0.35147700 
          0.66829600       0.34463800       0.54742000 
          0.84506900       0.49543900       0.58786900 
          0.61815600       0.33214500       0.83407100 
          0.79088900       0.44922800       0.87968500 
          0.53939200       0.61268100       0.81536300 
          0.84010300       0.78822600       0.05966550 
          0.66328300       0.67251700       0.34238300 
          0.76250500       0.84814100       0.27183600 
          0.65981700       0.62612300       0.61361900 
          0.83934100       0.80099200       0.48352400 
          0.64279300       0.80868400       0.77592500 
          0.84477600       0.84836600       0.82095400 
          0.06375440       0.05919350       0.90390500 
          0.10041700       0.10382600       0.14312400 
          0.09885700       0.29995800       0.18496000 
          0.25692600       0.14777700       0.08895220 
          0.14874700       0.09462210       0.30549700 
          0.26969400       0.12727700       0.41913500 
          0.08740470       0.27357600       0.37112300 
          0.27875500       0.23158000       0.28990800 
          0.06662340       0.17248500       0.63942600 
          0.25081400       0.12010400       0.60207600 
          0.98216900       0.27603300       0.79363800 
          0.37993500       0.30743000       0.41289700 
          0.97200700       0.07064290       0.71418300 
          0.23914900       0.06633740       0.92325100 
          0.13341600       0.18491600       0.97484600 
          0.17339400       0.17579000       0.77733600 
          0.10384500       0.49765800       0.97486500 
          0.17771900       0.46679800       0.11147400 
          0.11894000       0.64550900       0.15587600 
          0.25970900       0.63417800       0.05806260 
          0.07089580       0.37077700       0.56581100 
          0.18144600       0.44078300       0.44432400 
          0.09029430       0.57375400       0.43883600 
          0.20640300       0.55503800       0.27430800 
          0.11189700       0.41274800       0.73596400 
          0.21889100       0.30919600       0.57592500 
          0.21190300       0.41397300       0.84320200 
          0.26631300       0.58391500       0.44717400 
          0.33845800       0.37216600       0.80299900 
          0.21730000       0.58838800       0.84676100 
          0.95210800       0.66430700       0.92363300 
          0.28740000       0.48424900       0.69971300 
          0.18498700       0.87542500       0.98456700 
          0.28917200       0.85395300       0.11923100 
          0.06298900       0.96450600       0.07956700 
          0.28594000       0.99019100       0.07570380 
          0.09907480       0.79373000       0.17636000 
          0.22926700       0.81533000       0.36770300 
          0.12918800       0.90950300       0.26911900 
          0.46825000       0.85642600       0.22659800 
          0.02784800       0.68743100       0.51657600 
          0.17414600       0.79665100       0.62273500 
          0.02958690       0.90640300       0.62244000 
          0.08037280       0.82998700       0.45228600 
          0.02270910       0.72322600       0.68632000 
          0.15312200       0.76965400       0.87122900 
          0.04236540       0.93668200       0.80933000 
          0.22806400       0.88390000       0.77158100 
          0.53346900       0.16833700       0.01975730 
          0.63539700       0.12356000       0.16008500 
          0.53428400       0.40759500       0.20133000 
          0.59649000       0.28243100       0.15030400 
          0.49360500       0.00596702       0.32807000 
          0.61444200       0.07438030       0.32985100 
          0.43982900       0.19266100       0.27371200 
          0.57567300       0.22560500       0.30835000 
          0.42940200       0.09671500       0.47956000 
          0.54569400       0.08362780       0.68617600 
          0.40484900       0.21274400       0.57987300 
          0.61175400       0.25725000       0.57275800 
          0.47805900       0.19146300       0.79730100 
          0.51032500       0.03819300       0.86021500 
          0.38979900       0.11794200       0.94846300 
          0.60804400       0.21878800       0.74187200 
          0.42192700       0.40541500       0.01579670 
          0.45195800       0.52696200       0.17654200 
          0.43703800       0.71454600       0.19181100 
          0.59579200       0.65077000       0.92014500 
          0.38258600       0.35614500       0.22306700 
          0.59063900       0.39770200       0.41743600 
          0.43455200       0.57530700       0.43606600 
          0.57696600       0.63910700       0.28571400 
          0.42554100       0.36265400       0.60595400 
          0.59756200       0.39021100       0.63645200 
          0.49608200       0.49282900       0.56107100 
          0.60053900       0.59841600       0.47902100 
          0.52345300       0.37398800       0.86704300 
          0.48363500       0.51861700       0.89881700 
          0.42756600       0.53249900       0.74143100 
          0.61907300       0.59751200       0.72166900 
          0.33521300       0.68659100       0.85229400 
          0.57452500       0.64978900       0.09335080 
          0.50928900       0.78665500       0.05033060 
          0.63461400       0.82181000       0.89171600 
          0.33206000       0.75011400       0.00251379 
          0.56394200       0.84806200       0.42115400 
          0.39451200       0.86808300       0.39187400 
          0.65320500       0.97464900       0.12925200 
          0.34781100       0.73056200       0.47138000 
          0.70414900       0.77477200       0.46648800 
          0.29689500       0.87375500       0.54822300 
          0.67839100       0.92527100       0.52397500 
          0.33791100       0.61076100       0.61565900 
          0.50472800       0.74473600       0.77689300 
          0.35552700       0.80244900       0.69869800 
          0.45506400       0.89587900       0.79493600 
          0.71648700       0.02352120       0.90964900 
          0.80103300       0.16216600       0.98645300 
          0.77366200       0.29645100       0.07886680 
          0.91983600       0.25045600       0.00358398 
          0.81696200       0.13463300       0.21713100 
          0.97113700       0.07620630       0.27860200 
          0.86375200       0.17465000       0.41947800 
          0.96070500       0.24171300       0.26936900 
          0.76330300       0.08177590       0.51740500 
          0.88972800       0.17906500       0.60999800 
          0.74878700       0.26657300       0.54244000 
          0.98451300       0.47607400       0.63767800 
          0.60410800       0.91044400       0.75537900 
          0.91157500       0.02267350       0.97890100 
          0.65616500       0.31333700       0.94876800 
          0.88976800       0.38347800       0.88912800 
          0.74288400       0.43530300       0.01080840 
          0.99379100       0.42483200       0.20180700 
          0.92307600       0.54888000       0.08526800 
          0.90762500       0.52782900       0.90244000 
          0.70347400       0.41154300       0.30510600 
          0.84479400       0.48332900       0.26598200 
          0.72332300       0.58612200       0.31506300 
          0.96360200       0.59473500       0.25965900 
          0.76904200       0.44637000       0.52364700 
          0.88082800       0.40472500       0.63281800 
          0.75412000       0.58518600       0.63086500 
          0.87466200       0.53608000       0.45734000 
          0.69758900       0.40068000       0.81531000 
          0.03634530       0.36012300       0.98040000 
          0.77957600       0.55317300       0.91108300 
          0.05176200       0.60417300       0.79827600 
          0.75411300       0.73489100       0.03927640 
          0.91074700       0.71726800       0.08215570 
          0.77492700       0.01688440       0.05987770 
          0.91767000       0.86782800       0.95501400 
          0.69876500       0.76092600       0.27771900 
          0.03989220       0.71431500       0.30274200 
          0.74095900       0.97430600       0.34886200 
          0.81398700       0.83211700       0.16831100 
          0.83686700       0.81345900       0.36349100 
          0.89287400       0.71133500       0.46962500 
          0.64367700       0.72600800       0.62556600 
          0.83930500       0.91273600       0.49518100 
          0.74858900       0.83145900       0.76947000 
          0.91644600       0.75612700       0.79863800 
          0.76265000       0.87811700       0.96165500 
          0.89703200       0.91395900       0.74269300