[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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