[Pw_forum] "charge is wrong"
Francesca Costanzo
costanzo at ms.fci.unibo.it
Wed Apr 23 15:49:30 CEST 2008
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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