[Pw_forum] "charge is wrong"

Chao Cao cao at qtp.ufl.edu
Wed Apr 23 16:42:07 CEST 2008


One other possibility is that your system is metallic but you did not
specify occupation and smearing.


Best,

Chao Cao

Francesca Costanzo wrote:
> 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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-- 
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.


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