[Pw_forum] "charge is wrong"

Francesca Costanzo costanzo at ms.fci.unibo.it
Wed Apr 23 15:49:30 CEST 2008


Thank you Paolo
for your quick  answer,
may be the input file can be more self explaining.
By the way the machine where the job is running is the sp5 at Cineca.


---------------------------------------------------
     # self-consistent calculation
     cat > si-large-t3.in << EOF
&control
     max_seconds = 12000
     calculation='relax'
     prefix='si',
     tstress = .true.
     tprnfor = .true.
     restart_mode= 'from_scratch',
     pseudo_dir ='/sfs/sanfs/home/userincm/incbo407/PWscf/pseudo/',
     outdir='/scratch/incbo407/au-PWscf/test-3/',
     etot_conv_thr = 1.d-4
     nstep= 200
    /
&system
     ibrav = 8, celldm(1) =  29.02243, celldm(2) = 1.0, celldm(3)= 0.89771, 
nat=151, ntyp=4,  ecutwfc=25.0,  ecutrho =150.0
  /
&electrons
     mixing_mode = 'plain'
     mixing_beta = 0.1
     conv_thr =  1.0d-6
  /
&ions
upscale = 100.D0
  /
ATOMIC_SPECIES
C  12.0107  C.pw91-van_ak.UPF
S  32.066   S.pw91-van_ak.UPF
Si 28.086   Si.pw91-n-van.UPF
H  1.00794  H.pw91-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
C        6.323650155   1.945078917   1.942084640    1 1 1
C        4.985668179   2.145241151   1.908512881    1 1 1
C        7.070612552   0.658816882   1.880463439    1 1 1
C        4.095635106   3.335729482   1.712456076    1 1 1
C        8.335549051   0.851620731   2.591437070    1 1 1
C        2.789704215   3.003130118   2.349365500    1 1 1
C        2.564179766   1.679800841   2.532646946    1 1 1
C        8.796543791   2.142383776   2.590638952    1 1 1
C       10.596966037   3.807722785   2.209610013    1 1 1
C       11.932582810   3.847106050   1.632135869    1 1 1
C       12.621210230   2.572450605   1.823957122    1 1 1
C       10.162049375   2.552383486   2.512288015    1 1 1
S       11.491577580   1.333197439   2.166171201    1 1 1
S        3.939462625   0.693654418   1.999470582    1 1 1
S        7.495754331   3.283820690   2.003311263    1 1 1
Si      -0.025458690   0.578077012   0.212317046    1 1 1
Si      -0.004095184   2.805979901  -0.577632902    1 1 1
Si      -0.012464715   8.317146922   0.197311075    1 1 1
Si      -0.010166785  10.525788261  -0.639504802     1 1 1
Si       3.742398541   0.811087438  -0.433554906     1 1 1
Si       3.840497867   3.192970034  -0.263154075     1 1 1
Si       3.820010046   8.707761278  -0.653146160     1 1 1
Si       3.825401546  10.912982215   0.173089839     1 1 1
Si       7.566244166   0.715578013  -0.172518628     1 1 1
Si       7.715668688   3.075042380  -0.455669890     1 1 1
Si       7.663284193   8.313847847   0.172107233     1 1 1
Si       7.669250544  10.521630467  -0.653840380     1 1 1
Si      11.399656452   0.880142457  -0.256213627     1 1 1
Si      11.606233646   3.270986863  -0.342190601      1 1 1
Si      11.515219587   8.706224746  -0.649959230      1 1 1
Si      11.519315521  10.909865275   0.181585107      1 1 1
Si       1.733991281   0.087139576  -1.335025290      1 1 1
Si       1.899706795   3.844207758  -1.383064548      1 1 1
Si       1.788404924   7.824466165  -1.299397549      1 1 1
Si       2.011898191  11.423909440  -1.305474548      1 1 1
Si       5.719323806   0.084506663  -1.445404999      1 1 1
Si       5.747106383   3.819883863  -1.466863573      1 1 1
Si       5.852062580   7.827307603  -1.311526041      1 1 1
Si       5.639188874  11.411099120  -1.305030585      1 1 1
Si       9.496576315   0.050684040  -1.365756480      1 1 1
Si       9.631649626   3.876980764  -1.476073080      1 1 1
Si       9.481240311   7.831908335  -1.304628797      1 1 1
Si       9.704384413  11.405951019  -1.298119558      1 1 1
Si      13.488916508   0.145662378  -1.270785947      1 1 1
Si      13.518286278   3.856930210  -1.498335979      1 1 1
Si      13.546969595   7.828865664  -1.302717477      1 1 1
Si      13.325170521  11.425900779  -1.305690991      1 1 1
Si       1.928794839   1.935631174  -2.816368782      1 1 1
Si       1.903015360   5.856544012  -2.623544612        1 1 1
Si       1.910252703   9.622227600  -2.833834705        1 1 1
Si       1.902564806  13.423206056  -2.588637771        1 1 1
Si       5.764947952   1.938838768  -2.906677641        1 1 1
Si       5.755850841   5.869037091  -2.646163508        1 1 1
Si       5.756126116   9.618251816  -2.845372988        1 1 1
Si       5.746927556  13.385834763  -2.617002944        1 1 1
Si       9.557988586   1.928794265  -2.831589665        1 1 1
Si       9.574641759   5.900158856  -2.670826884        1 1 1
Si       9.596291600   9.619686826  -2.838054333        1 1 1
Si       9.575129529  13.378351513  -2.606953682         1 1 1
Si      13.438269672   1.922429563  -2.844702276         1 1 1
Si      13.456927720   5.889563844  -2.667358157         1 1 1
Si      13.432406374   9.625624451  -2.834683722         1 1 1
Si      13.423819273  13.449905751  -2.556467349         1 1 1
Si       0.003993115   1.918472534  -4.160541912         1 1 1
Si       0.008812095   5.788767480  -4.044515669         1 1 1
Si      -0.006256380   9.604384862  -4.149176784         1 1 1
Si      -0.016165869  13.425104639  -3.988847549         1 1 1
Si       3.831309097   1.936584114  -4.184775749         1 1 1
Si       3.825457270   5.806591786  -4.015090913        1 1 1
Si       3.830667539   9.619463962  -4.148709049        1 1 1
Si       3.820682728  13.452230978  -3.998580292        1 1 1
Si       7.689282144   1.924833656  -4.207601619        1 1 1
Si       7.664043631   5.791769734  -4.047164251        1 1 1
Si       7.677981583   9.605638594  -4.152240006        1 1 1
Si       7.667996338  13.411472052  -4.007396250        1 1 1
Si      11.502265161   1.927851866  -4.148648209        1 1 1
Si      11.516429852   5.808318797  -4.025335694        1 1 1
Si      11.515754131   9.618965790  -4.150926406        1 1 1
Si      11.516598061  13.461707996  -3.988204540        1 1 1
Si       0.004516669  -0.039550550  -5.437703631        1 1 1
Si       0.000710101   3.873463623  -5.446311522        1 1 1
Si       0.004862419   7.673495411  -5.462160638        1 1 1
Si      -0.003131150  11.544916747  -5.447998083        1 1 1
Si       3.837941197  -0.027281489  -5.451757548        1 1 1
Si       3.836493404   3.898425643  -5.446530286        1 1 1
Si       3.837293937   7.683349298  -5.457596121        1 1 1
Si       3.835808961  11.559981099  -5.444452634        1 1 1
Si       7.679408716  -0.047227212  -5.448822898        1 1 1
Si       7.678278727   3.887025773  -5.461385616   1 1 1
Si       7.674423050   7.675865823  -5.465088887   1 1 1
Si       7.675452021  11.537889569  -5.458660907   1 1 1
Si      11.515174947  -0.018506642  -5.444439779   1 1 1
Si      11.513139299   3.885349183  -5.435430684   1 1 1
Si      11.518512872   7.682748486  -5.461111142   1 1 1
Si      11.518802734  11.565220239  -5.440600617   1 1 1
Si       1.920000583   0.000000000  -6.787005141   0 0 0
Si       1.920000583   3.840001695  -6.787005141   0 0 0
Si       1.920000583   7.679002187  -6.787005141   0 0 0
Si       1.920000583  11.519003354  -6.787005141   0 0 0
Si       5.759004250   0.000000000  -6.787005141   0 0 0
Si       5.759004250   3.840001695  -6.787005141   0 0 0
Si       5.759004250   7.679002187  -6.787005141   0 0 0
Si       5.759004250  11.519003354  -6.787005141   0 0 0
Si       9.599005416   0.000000000  -6.787005141   0 0 0
Si       9.599005416   3.840001695  -6.787005141   0 0 0
Si       9.599005416   7.679002187  -6.787005141   0 0 0
Si       9.599005416  11.519003354  -6.787005141   0 0 0
Si      13.439006583   0.000000000  -6.787005141   0 0 0
Si      13.439006583   3.840001695  -6.787005141   0 0 0
Si      13.439006583   7.679002187  -6.787005141   0 0 0
Si      13.439006583  11.519003354  -6.787005141   0 0 0
H       12.529065981   4.760266317   1.683438182   0 0 0
H        9.966561700   4.705072497   2.289501202   1 1 1
H       13.664446286   2.298383667   1.926092211   1 1 1
H        6.432753586  -0.237462585   2.045455167   1 1 1
H        4.541701287   4.303625762   1.990744173            1 1 1
H        8.945620008   0.011821173   2.925131269	    1 1 1
H        2.044200744   3.761126301   2.582349855	    1 1 1
H        1.676812571   1.164499388   2.876654725	    1 1 1
H        1.921800844  -1.178600503  -7.731501862	    0 0 0
H        1.920601199   1.182700568  -7.726104254	    0 0 0
H        1.920300627   2.663400954  -7.734205958	    0 0 0
H        1.921500801   5.020302445  -7.729104689	    0 0 0
H        1.918400880   6.498201366  -7.728305632	    0 0 0
H        1.919200996   8.855506090  -7.734401754	    0 0 0
H        1.920300627  10.335905903  -7.725500992	    0 0 0
H        1.918300866  12.697407002  -7.731702950	    0 0 0
H        5.757803018  -1.179300604  -7.729602116	    0 0 0
H        5.759602221   1.180000176  -7.729702660	    0 0 0
H        5.760401278   2.659601461  -7.729305777	    0 0 0
H        5.757601931   5.018002640  -7.732004581	    0 0 0
H        5.758501532   6.499302054  -7.729803203	    0 0 0
H        5.759803308   8.858204894  -7.730305922	    0 0 0
H        5.759205338  10.338403619  -7.728406175	    0 0 0
H        5.758300444  12.697608090  -7.730401174	    0 0 0
H        9.597301466  -1.179000561  -7.729104689	    0 0 0
H        9.598502698   1.179600648  -7.730104834	    0 0 0
H        9.598603242   2.658401287  -7.727400739	    0 0 0
H        9.597703640   5.017602582  -7.732401464	    0 0 0
H        9.600603532   6.500603831  -7.731300775	    0 0 0
H        9.600201357   8.859903553  -7.727802913	    0 0 0
H        9.599005416  10.339006881  -7.728803058	    0 0 0
H        9.600905163  12.697205915  -7.730004291	    0 0 0
H       13.439906184  -1.179200590  -7.729702660	    0 0 0
H       13.438207525   1.180300749  -7.729205233	    0 0 0
H       13.437307924   2.660401048  -7.730004291	    0 0 0
H       13.439805640   5.018801698  -7.730903892	    0 0 0
H       13.439805640   6.500101112  -7.730803348	    0 0 0
H       13.437805350   8.858702320  -7.729903747	    0 0 0
H       13.439006583  10.338504163  -7.728702515	    0 0 0
H       13.439705097  12.697703342  -7.730501717	    0 0 0
K_POINTS {automatic}
  1   1   1  0  0  0
EOF

------------------------------------------------------------------------------



Best  reagrds,
 		Francesca


On Wed, 23 Apr 2008, Paolo Giannozzi wrote:

> Francesca Costanzo wrote:
>
>> The error looks like:
>> -------------------------------------------------------------------------
>> WARNING: integrated charge=   476.79997686, expected=   490.00000000
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>       from electrons : error #         1
>>       charge is wrong
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>       stopping ...
>> --------------------------------------------------------------
>
> some errors are self-explaining, others are not and may originate
> from errors in data or peculiar conditions that are impossible to
> locate and pinpoint on the basis of the error mesage alone. This
> error belong to the second case, so more information is required
>
> Paolo
>



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