[Pw_forum] "charge is wrong"

Mark Kosmowski mark.kosmowski at gmail.com
Wed Apr 23 18:46:29 CEST 2008


You have 12 carbons, 3 sulfurs, 96 silicons and 40 hydrogens.  Is this
correct?  For this many atoms I would expect to see (I do molecular
solids) either the number of hydrogens divisible by 3 or that there be
4 sulfurs.  I am not familiar with your system, but it might not hurt
to double check your &ions section.

Mark Kosmowski
Syracuse University
Syracuse, NY
US

> Message: 1
> Date: Wed, 23 Apr 2008 16:16:37 +0300
> From: "O. Baris Malcioglu" <baris.malcioglu at gmail.com>
> Subject: Re: [Pw_forum] "charge is wrong"
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <480F36B5.8050404 at gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear Francesca,
>
> I have encountered this error once.
>
> Did you try increasing ecutrho? Sometimes this solves the problem,
> (Yours seem particularly low to me)
>
> In my case, it turned out to be something going wrong in the
> parametrization of USPP I have used, however.
>
> hope this helps,
>
>
> O. Baris Malcioglu
> SISSA Trieste, Italy
>
> 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
> >>
> >>
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
> ------------------------------
>


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