[Pw_forum] mistake

曹腾飞 tfcao at theory.issp.ac.cn
Thu Mar 24 04:02:51 CET 2011


Hello QE users    when I do  nscf  calculations  about graphene with hydrogen absorbed on it . A mistake emerges .The information given in the graphene.nscf.out is "starting and expected charges diff  " . Here is  my input  file:
 &CONTROL
     title = 'graphene layer' ,
     calculation = 'nscf' ,
     restart_mode = 'from_scratch' ,
     outdir = './tmp' ,
     pseudo_dir = '/home/tfcao/Quantum_Espresso/espresso-4.2.1/pseudo' ,
     prefix = 'graphene' ,
 /
 &SYSTEM
     ibrav = 4 ,
     a = 4.9190243 , b = 4.9190243 , c = 10.000 ,
     nat = 9 ,
     ntyp = 2 ,
     occupations = 'smearing' ,
     nspin = 2 ,
     starting_magnetization = 0.5 ,
     tot_charge = 0.0 ,
     degauss = 0.02 ,
     smearing = 'mp' ,
     ecutwfc = 30.0 ,
     ecutrho = 300.0 ,
 /
 &ELECTRONS
     conv_thr = 1.0d-8 ,
     mixing_mode = 'plain' ,
     mixing_beta = 0.7 ,
     diagonalization = 'david' ,
 /
 ATOMIC_SPECIES
     C   12.0107  C.pbe-rrkjus.UPF
     H   1.00000  H.pbe-rrkjus.UPF
 ATOMIC_POSITIONS crystal
  C        0.000000000   0.000000000   0.500000000    
  C        0.503477627  -0.000525285   0.499794370
  C        0.000525751   0.496522777   0.499794376
  C        0.501672324   0.498327941   0.534650360
  C        0.162434585   0.329170689   0.501023074
  C        0.671219505   0.328779898   0.500739924
  C        0.167941491   0.832058258   0.505004338
  C        0.670829095   0.837565209   0.501023094
  H        0.502164437   0.497835558   0.647579435
 K_POINTS 
   200
  4.99999989E-03   0.0000000       0.0000000       1.0000000    
  9.99999978E-03   0.0000000       0.0000000       1.0000000    
  1.49999997E-02   0.0000000       0.0000000       1.0000000    
  1.99999996E-02   0.0000000       0.0000000       1.0000000    
  2.49999985E-02   0.0000000       0.0000000       1.0000000    
  2.99999993E-02   0.0000000       0.0000000       1.0000000    
  3.50000001E-02   0.0000000       0.0000000       1.0000000    
  3.99999991E-02   0.0000000       0.0000000       1.0000000    
  4.49999981E-02   0.0000000       0.0000000       1.0000000    
  4.99999970E-02   0.0000000       0.0000000       1.0000000    
  5.49999997E-02   0.0000000       0.0000000       1.0000000    
  5.99999987E-02   0.0000000       0.0000000       1.0000000    
  6.49999976E-02   0.0000000       0.0000000       1.0000000    
  7.00000003E-02   0.0000000       0.0000000       1.0000000    
  7.49999955E-02   0.0000000       0.0000000       1.0000000    
  7.99999982E-02   0.0000000       0.0000000       1.0000000    
  8.50000009E-02   0.0000000       0.0000000       1.0000000    
  8.99999961E-02   0.0000000       0.0000000       1.0000000    
  9.49999988E-02   0.0000000       0.0000000       1.0000000    
  9.99999940E-02   0.0000000       0.0000000       1.0000000    
  0.10500000       0.0000000       0.0000000       1.0000000    
  0.11000000       0.0000000       0.0000000       1.0000000    
  0.11499999       0.0000000       0.0000000       1.0000000    
  0.12000000       0.0000000       0.0000000       1.0000000    
  0.12500000       0.0000000       0.0000000       1.0000000    
  0.13000000       0.0000000       0.0000000       1.0000000    
  0.13499999       0.0000000       0.0000000       1.0000000    
  0.14000000       0.0000000       0.0000000       1.0000000    
  0.14500000       0.0000000       0.0000000       1.0000000    
  0.14999999       0.0000000       0.0000000       1.0000000    
  0.15500000       0.0000000       0.0000000       1.0000000    
  0.16000000       0.0000000       0.0000000       1.0000000    
  0.16499999       0.0000000       0.0000000       1.0000000    
  0.17000000       0.0000000       0.0000000       1.0000000    
  0.17500000       0.0000000       0.0000000       1.0000000    
  0.17999999       0.0000000       0.0000000       1.0000000    
  0.18500000       0.0000000       0.0000000       1.0000000    
  0.19000000       0.0000000       0.0000000       1.0000000    
  0.19499999       0.0000000       0.0000000       1.0000000    
  0.19999999       0.0000000       0.0000000       1.0000000    
  0.20500000       0.0000000       0.0000000       1.0000000    
  0.20999999       0.0000000       0.0000000       1.0000000    
  0.21499999       0.0000000       0.0000000       1.0000000    
  0.22000000       0.0000000       0.0000000       1.0000000    
  0.22499999       0.0000000       0.0000000       1.0000000    
  0.22999999       0.0000000       0.0000000       1.0000000    
  0.23500000       0.0000000       0.0000000       1.0000000    
  0.23999999       0.0000000       0.0000000       1.0000000    
  0.24499999       0.0000000       0.0000000       1.0000000    
  0.25000000       0.0000000       0.0000000       1.0000000    
  0.25500000       0.0000000       0.0000000       1.0000000    
  0.25999999       0.0000000       0.0000000       1.0000000    
  0.26499999       0.0000000       0.0000000       1.0000000    
  0.26999998       0.0000000       0.0000000       1.0000000    
  0.27500001       0.0000000       0.0000000       1.0000000    
  0.28000000       0.0000000       0.0000000       1.0000000    
  0.28500000       0.0000000       0.0000000       1.0000000    
  0.28999999       0.0000000       0.0000000       1.0000000    
  0.29499999       0.0000000       0.0000000       1.0000000    
  0.29999998       0.0000000       0.0000000       1.0000000    
  0.30500001       0.0000000       0.0000000       1.0000000    
  0.31000000       0.0000000       0.0000000       1.0000000    
  0.31500000       0.0000000       0.0000000       1.0000000    
  0.31999999       0.0000000       0.0000000       1.0000000    
  0.32499999       0.0000000       0.0000000       1.0000000    
  0.32999998       0.0000000       0.0000000       1.0000000    
  0.33499998       0.0000000       0.0000000       1.0000000    
  0.34000000       0.0000000       0.0000000       1.0000000    
  0.34500000       0.0000000       0.0000000       1.0000000    
  0.34999999       0.0000000       0.0000000       1.0000000    
  0.35499999       0.0000000       0.0000000       1.0000000    
  0.35999998       0.0000000       0.0000000       1.0000000    
  0.36499998       0.0000000       0.0000000       1.0000000    
  0.37000000       0.0000000       0.0000000       1.0000000    
  0.37500000       0.0000000       0.0000000       1.0000000    
  0.38000000       0.0000000       0.0000000       1.0000000    
  0.38499999       0.0000000       0.0000000       1.0000000    
  0.38999999       0.0000000       0.0000000       1.0000000    
  0.39499998       0.0000000       0.0000000       1.0000000    
  0.39999998       0.0000000       0.0000000       1.0000000    
  0.40500000       0.0000000       0.0000000       1.0000000    
  0.41000000       0.0000000       0.0000000       1.0000000    
  0.41499999       0.0000000       0.0000000       1.0000000    
  0.41999999       0.0000000       0.0000000       1.0000000    
  0.42499998       0.0000000       0.0000000       1.0000000    
  0.42999998       0.0000000       0.0000000       1.0000000    
  0.43500000       0.0000000       0.0000000       1.0000000    
  0.44000000       0.0000000       0.0000000       1.0000000    
  0.44499999       0.0000000       0.0000000       1.0000000    
  0.44999999       0.0000000       0.0000000       1.0000000    
  0.45499998       0.0000000       0.0000000       1.0000000    
  0.45999998       0.0000000       0.0000000       1.0000000    
  0.46500000       0.0000000       0.0000000       1.0000000    
  0.47000000       0.0000000       0.0000000       1.0000000    
  0.47499999       0.0000000       0.0000000       1.0000000    
  0.47999999       0.0000000       0.0000000       1.0000000    
  0.48499998       0.0000000       0.0000000       1.0000000    
  0.48999998       0.0000000       0.0000000       1.0000000    
  0.49499997       0.0000000       0.0000000       1.0000000    
  0.50000000       0.0000000       0.0000000       1.0000000    
  0.49833301      3.33300000E-03   0.0000000       1.0000000    
  0.49666601      6.66600000E-03   0.0000000       1.0000000    
  0.49499899      9.99899954E-03   0.0000000       1.0000000    
  0.49333200      1.33320000E-02   0.0000000       1.0000000    
  0.49166501      1.66650005E-02   0.0000000       1.0000000    
  0.48999801      1.99979991E-02   0.0000000       1.0000000    
  0.48833099      2.33309995E-02   0.0000000       1.0000000    
  0.48666400      2.66640000E-02   0.0000000       1.0000000    
  0.48499700      2.99970005E-02   0.0000000       1.0000000    
  0.48333001      3.33300009E-02   0.0000000       1.0000000    
  0.48166299      3.66629995E-02   0.0000000       1.0000000    
  0.47999600      3.99959981E-02   0.0000000       1.0000000    
  0.47832900      4.33290005E-02   0.0000000       1.0000000    
  0.47666201      4.66619991E-02   0.0000000       1.0000000    
  0.47499499      4.99950014E-02   0.0000000       1.0000000    
  0.47332799      5.33280000E-02   0.0000000       1.0000000    
  0.47166100      5.66609986E-02   0.0000000       1.0000000    
  0.46999401      5.99940009E-02   0.0000000       1.0000000    
  0.46832699      6.33269995E-02   0.0000000       1.0000000    
  0.46665999      6.66600019E-02   0.0000000       1.0000000    
  0.46499300      6.99929968E-02   0.0000000       1.0000000    
  0.46332601      7.33259991E-02   0.0000000       1.0000000    
  0.46165901      7.66590014E-02   0.0000000       1.0000000    
  0.45999199      7.99919963E-02   0.0000000       1.0000000    
  0.45832500      8.33249986E-02   0.0000000       1.0000000    
  0.45665801      8.66580009E-02   0.0000000       1.0000000    
  0.45499101      8.99910033E-02   0.0000000       1.0000000    
  0.45332399      9.33239982E-02   0.0000000       1.0000000    
  0.45165700      9.66570005E-02   0.0000000       1.0000000    
  0.44999000      9.99900028E-02   0.0000000       1.0000000    
  0.44832301      0.10332300       0.0000000       1.0000000    
  0.44665599      0.10665600       0.0000000       1.0000000    
  0.44498900      0.10998900       0.0000000       1.0000000    
  0.44332200      0.11332200       0.0000000       1.0000000    
  0.44165501      0.11665500       0.0000000       1.0000000    
  0.43998799      0.11998800       0.0000000       1.0000000    
  0.43832099      0.12332100       0.0000000       1.0000000    
  0.43665400      0.12665400       0.0000000       1.0000000    
  0.43498701      0.12998700       0.0000000       1.0000000    
  0.43331999      0.13332000       0.0000000       1.0000000    
  0.43165299      0.13665301       0.0000000       1.0000000    
  0.42998600      0.13998599       0.0000000       1.0000000    
  0.42831901      0.14331900       0.0000000       1.0000000    
  0.42665201      0.14665200       0.0000000       1.0000000    
  0.42498499      0.14998500       0.0000000       1.0000000    
  0.42331800      0.15331800       0.0000000       1.0000000    
  0.42165101      0.15665101       0.0000000       1.0000000    
  0.41998398      0.15998399       0.0000000       1.0000000    
  0.41831699      0.16331699       0.0000000       1.0000000    
  0.41665000      0.16665000       0.0000000       1.0000000    
  0.41498300      0.16998300       0.0000000       1.0000000    
  0.41331601      0.17331600       0.0000000       1.0000000    
  0.41164899      0.17664900       0.0000000       1.0000000    
  0.40998200      0.17998201       0.0000000       1.0000000    
  0.40831500      0.18331499       0.0000000       1.0000000    
  0.40664801      0.18664800       0.0000000       1.0000000    
  0.40498102      0.18998100       0.0000000       1.0000000    
  0.40331399      0.19331400       0.0000000       1.0000000    
  0.40164700      0.19664700       0.0000000       1.0000000    
  0.39998001      0.19998001       0.0000000       1.0000000    
  0.39831299      0.20331299       0.0000000       1.0000000    
  0.39664599      0.20664600       0.0000000       1.0000000    
  0.39497900      0.20997900       0.0000000       1.0000000    
  0.39331201      0.21331200       0.0000000       1.0000000    
  0.39164501      0.21664500       0.0000000       1.0000000    
  0.38997799      0.21997800       0.0000000       1.0000000    
  0.38831100      0.22331101       0.0000000       1.0000000    
  0.38664401      0.22664399       0.0000000       1.0000000    
  0.38497698      0.22997700       0.0000000       1.0000000    
  0.38330999      0.23331000       0.0000000       1.0000000    
  0.38164300      0.23664300       0.0000000       1.0000000    
  0.37997600      0.23997600       0.0000000       1.0000000    
  0.37830901      0.24330901       0.0000000       1.0000000    
  0.37664199      0.24664199       0.0000000       1.0000000    
  0.37497500      0.24997500       0.0000000       1.0000000    
  0.37330800      0.25330800       0.0000000       1.0000000    
  0.37164098      0.25664100       0.0000000       1.0000000    
  0.36997402      0.25997400       0.0000000       1.0000000    
  0.36830699      0.26330701       0.0000000       1.0000000    
  0.36664000      0.26664001       0.0000000       1.0000000    
  0.36497301      0.26997301       0.0000000       1.0000000    
  0.36330599      0.27330601       0.0000000       1.0000000    
  0.36163899      0.27663901       0.0000000       1.0000000    
  0.35997200      0.27997199       0.0000000       1.0000000    
  0.35830498      0.28330499       0.0000000       1.0000000    
  0.35663801      0.28663799       0.0000000       1.0000000    
  0.35497099      0.28997099       0.0000000       1.0000000    
  0.35330400      0.29330400       0.0000000       1.0000000    
  0.35163701      0.29663700       0.0000000       1.0000000    
  0.34996998      0.29997000       0.0000000       1.0000000    
  0.34830302      0.30330300       0.0000000       1.0000000    
  0.34663600      0.30663601       0.0000000       1.0000000    
  0.34496900      0.30996901       0.0000000       1.0000000    
  0.34330201      0.31330201       0.0000000       1.0000000    
  0.34163499      0.31663501       0.0000000       1.0000000    
  0.33996800      0.31996799       0.0000000       1.0000000    
  0.33830100      0.32330099       0.0000000       1.0000000    
  0.33663398      0.32663399       0.0000000       1.0000000    
  0.33496702      0.32996699       0.0000000       1.0000000    
  0.33329999      0.33329999       0.0000000       1.0000000    


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