[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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