[Pw_forum] "charge is wrong"

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Apr 23 17:15:35 CEST 2008


Hi Francesca,

As you can see you got charge deficieny, meaning that
bands number is not sufficient. You did not specify
any occupations keyword, so your system is considered
as insulator (or semiconducting) for which only
nbnd=(number of valence electros divided by 2) is
used. It might be that during relaxation process your
system turns to be metallic for which one should use
more bands number. 
So, try nbnd=490/2 + 10= 255 (in &system)

Hope this helps.

Bests,
Eyvaz.

 
--- Francesca Costanzo <costanzo at ms.fci.unibo.it>
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    
>  
=== message truncated ===


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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