[Pw_forum] integrated charge error
庞瑞
pang.r at sustc.edu.cn
Wed May 14 12:02:53 CEST 2014
Dear all
I used a GPU version pw.x calculate a slab model. However, in the first
loop of scf, the following error occuried.
WARNING: integrated charge= 2586.82233854, expected= 2352.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
However, the same input worked well in a paralle version and ended
normally. So can anyone give any suggestion to fix this?
Thank you!
The following is the input file:
&control
pseudo_dir = "~/espresso-5.0.2/pseudo"
outdir="./",
calculation="scf",
/
&system
ibrav= 0, nat= 269, ntyp= 5,
ecutwfc = 60.0, ecutrho = 600.0,
occupations='smearing',
degauss=0.01,
smearing='gauss'
nspin=2,
starting_magnetization(1)= 0.0
starting_magnetization(2)=0.0
starting_magnetization(3)= 0.0
starting_magnetization(4)= 0.0
starting_magnetization(5)= 1
lda_plus_u = .true.
Hubbard_U(1)= 1.d-20
Hubbard_U(2)= 1.d-20
Hubbard_U(3)= 1.d-20
Hubbard_U(4)= 1.d-20
Hubbard_U(5)= 1.d-20
/
&electrons
mixing_beta = 0.3
electron_maxstep=300
diago_david_ndim=2
diagonalization='cg'
/
ATOMIC_SPECIES
C 12 C.pbe-n-kjpaw_psl.0.1.UPF
H 1 H.pbe-kjpaw_psl.0.1.UPF
N 14 N.pbe-kjpaw.UPF
Au 79 Au.pbe-dn-kjpaw_psl.0.1.UPF
Fe 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
ATOMIC_POSITIONS angstrom
C 16.651645667545147 8.269377450285727 8.229243682254991
C 7.247225365069357 12.392776928917552 9.266252294661427
C 4.339842552315990 1.433821631749639 9.359461120669053
C 12.675364480934977 -0.813229673852422 9.275170370797175
C 15.414211631880002 7.630190925971895 8.146874961727153
C 7.997626366319787 11.217208534197493 9.228483386166802
C 5.567264848088910 2.094765502917818 9.305940568552080
C 11.930113009264547 0.365033902343229 9.229242929202396
C 16.755606673664332 9.532854447379320 8.811656270898416
C 5.945254711212195 12.420960396992923 8.761218694078664
C 3.192165991018776 2.025160334299423 8.826307588573028
C 13.975758896895789 -0.850998712596513 8.766347608127703
C 14.246525684242151 8.218493884633803 8.676555041737092
C 7.484799951370491 10.040127476150282 8.643737900414713
C 5.692956283780100 3.353208159262322 8.682064876096513
C 12.447022986057885 1.535144747145472 8.634455483469425
C 10.387884627299703 9.961056830586589 7.902260788419340
C 8.267763160800524 8.779576003881687 8.564449284793422
C 12.941096271837308 7.515324130619682 8.579661528389572
C 11.711393863806334 9.605375225240522 7.915733670964540
C 6.995707999739468 4.060399301289326 8.580137581086612
C 11.667457405654368 2.797319157627266 8.552578025183411
C 8.222982243648005 1.972855918921023 7.907405338877339
C 13.581276006452260 4.099207236710446 9.505336534636102
C 5.999674690957937 6.154434268721118 9.518299276855497
C 15.612505828990384 10.131762078611231 9.346159059061838
C 5.403448574098541 11.257037257393451 8.214296109605746
C 13.938354572235284 5.417633153107644 9.511119716629384
C 6.356256735513016 7.472980025192188 9.516637171319443
C 9.546634757802838 1.617474699031637 7.890081340975544
C 14.521303396116709 0.305998965192389 8.208869240433854
C 3.287392696333826 3.287974669449197 8.240835797492494
C 9.631738462354742 8.792397963916271 8.231478974123092
C 11.770573722695980 8.215085590276246 8.246308377835277
C 7.051049390575973 5.431690296696583 8.873903114397720
C 12.309041385880773 4.008300172293292 8.858642568343821
C 7.627631100279636 7.566766013266181 8.868385670101581
C 8.165092578731885 3.362316850318586 8.240920580190874
C 12.886075608309145 6.143097180471746 8.870484331063873
C 14.381065766809494 9.477434727914611 9.297512485073698
C 6.167925562720468 10.092131333302030 8.138725024735548
C 10.303475138976106 2.785623311044199 8.220202456920424
C 4.520922409554296 3.934474380668034 8.154770798342094
C 13.762371646334485 1.474187296036233 8.126830261852666
H 17.534650032295094 7.784568466772914 7.806389378205049
H 4.278674321852787 0.449728474169832 9.827442554017034
H 7.680899077720174 13.293769955235735 9.703548848593249
H 12.239408021747217 -1.708517344461693 9.721899945153579
H 15.348343513351248 6.663231841200913 7.644375116664309
H 8.990058040154929 11.207490193887137 9.679731319487395
H 6.439493866792865 1.635284185535578 9.771822392520237
H 10.938684911547684 0.383536044238778 9.682437288826261
H 17.717878358683247 10.047535680990013 8.841571890285424
H 5.358944582755921 13.341447900878833 8.788410085012053
H 2.233019873441480 1.504856213507324 8.859931295822626
H 14.558154941150605 -1.773832007886218 8.799150236054750
H 9.970528259554376 10.942209645212603 7.702391745046155
H 12.569835687340518 10.245472529445525 7.741911413894830
H 7.364127491765410 1.332812028068922 7.735514931469872
H 14.112261281458849 3.257068396523930 9.934156755189479
H 5.117402114682997 5.696660957230495 9.951038894980329
H 15.680617392955275 11.116422812094758 9.811968796069895
H 5.825831169614744 8.312901778866467 9.950504094985293
H 4.383024432474257 11.255331471638133 7.824657595432013
H 14.821488593056797 5.873000350469066 9.944751672565090
H 9.963817686828012 0.636618160918006 7.688535293856967
H 15.540385159606259 0.299624199997288 7.815633120988288
H 2.400531033533093 3.767141018286762 7.819765715790501
H 13.513054459776857 9.942911746467537 9.765193529128055
H 5.740722258666142 9.208551131307793 7.661234698934503
H 14.192808941932139 2.352965620639738 7.643107687582043
H 4.580350333063583 4.901186831407397 7.650920455517775
N 8.098060516239816 6.293791672862249 8.555169610920712
N 10.482962110670309 7.694347560919740 8.352044850085958
N 11.838567768732753 5.282396121420322 8.550632334078626
N 9.452750521849484 3.883061635254928 8.344965317964574
Au 19.978266138688092 11.528897899612343 4.953001833524097
Au 19.967837129050022 -8.658743230593052 4.946884864814979
Au 2.484504977276397 1.426325431075275 4.927168877021412
Au 2.496312576568336 21.617818807935652 4.955019454998364
Au 4.993213562235113 20.176710673272559 4.954335353941775
Au 4.985134592443497 -0.016629859942953 4.943303278999747
Au 7.487085705663464 -1.459860719934230 4.938118389799843
Au 7.490560356324828 18.735499110137699 4.954279195474718
Au 9.988708499452342 17.298346566969961 4.952036205348423
Au 9.987192862276679 -2.902255963854506 4.954252524373405
Au 12.486563724490543 -4.337645671623908 4.952486952627575
Au 12.487558251634789 -7.210048590628586 4.948523906955761
Au 14.984980411640695 -8.651623377649496 4.948328592322198
Au 14.984173086716670 -5.773574083659604 4.947835371823413
Au 17.477916899753449 -7.213438748473218 4.948473212330288
Au 17.481165398659382 12.976035781649561 4.948244082561572
Au 19.965962363241477 -5.770357391574204 4.950922567707334
Au 19.971062993909150 -2.888257730987689 4.954355785904526
Au 2.479061697274854 7.208127093300625 4.953031407805851
Au 2.471578777532683 4.324018847144160 4.888206735452376
Au 4.976560006454842 2.871897799166488 4.899438150430238
Au 4.978181947123188 5.769980504616403 4.908822308274281
Au 7.483973775286330 4.330652344974474 4.883344722557742
Au 7.477926625571109 1.427443415733394 4.856314827946674
Au 9.994340639613579 -0.030994653268341 4.870617368479778
Au 9.998883302109588 2.889522211005857 4.844923558486119
Au 12.494553595619431 1.427618222943476 4.882373060076679
Au 12.488699699835813 -1.464828220863056 4.929007539296759
Au 14.986324000685270 -2.899073311098083 4.939533054129079
Au 14.994384446850864 -0.019171865853430 4.894908595266291
Au 17.484310444290116 -1.451187997119643 4.946425495034068
Au 17.479080426701351 -4.331555657728435 4.949914214062743
Au 19.975392849916012 -0.005056940247616 4.952562607727895
Au 0.002752628870284 14.413582869810465 4.951735921860533
Au 2.488315789917968 12.978073213010610 4.946378063377597
Au 2.481885558935112 10.091921926091629 4.941901425458795
Au 4.971427811638375 8.645976592436098 4.905496617019645
Au 4.976919326935112 11.545138894885099 4.897174699106093
Au 7.474627290552402 10.101080731044295 4.882556031032834
Au 7.481550706003202 7.205797490513955 4.921442502978638
Au 9.985912497405941 5.765956566743582 5.192165163901731
Au 9.971157512082710 8.640164408326804 4.842876557118735
Au 12.487318098081962 7.192995065319822 4.885174727268894
Au 12.493130320426562 4.324469938982079 4.919609384445976
Au 15.002575287728604 2.881376948982577 4.906302846723030
Au 14.997078517522306 5.755169859104770 4.908484315333412
Au 17.496055913652192 4.317866356363409 4.952530120929741
Au 17.490139070647178 1.435445046549512 4.942544906223427
Au 0.010581522576580 17.294620719590789 4.950695259336559
Au 0.007884562903584 20.182506587070620 4.945215829791215
Au 2.499657424827057 18.739559854914312 4.950658874342786
Au 2.497973503515761 15.859650550841160 4.948546589078131
Au 4.989093655205235 14.425668470510550 4.941285639178574
Au 4.994789097217896 17.301764983429582 4.948154447769174
Au 7.491477630565336 15.862050093267676 4.948408359967283
Au 7.485976338870588 12.991225675345719 4.928303062615694
Au 9.981698707971468 11.557502911698558 4.867981218972747
Au 9.990912391750751 14.429188406200662 4.954229322997388
Au 12.490751421706140 12.985655185304426 4.939707705091556
Au 12.493583198987045 10.096673727056665 4.857035204975835
Au 14.993703544554855 8.650992337004086 4.900971038538835
Au 14.989930823169534 11.539840293754539 4.941974002689923
Au 17.491110593423272 10.096439974506234 4.923363528014378
Au 17.502720242422956 7.198656596468538 4.888033372032154
Au 1.664999999999951 2.883799999999977 2.354600000000048
Au 1.664999999999951 0.000000000000062 2.354600000000048
Au 4.162399999999949 -1.441900000000031 2.354600000000048
Au 4.162399999999949 1.441900000000047 2.354600000000048
Au 6.659799999999950 -0.000000000000046 2.354600000000048
Au 6.659799999999950 -2.883799999999961 2.354600000000048
Au 9.157299999999944 -4.325700000000030 2.354600000000048
Au 9.157299999999944 -1.441899999999951 2.354600000000048
Au 11.654699999999945 -2.883800000000044 2.354600000000048
Au 11.654699999999945 -5.767599999999959 2.354600000000048
Au 14.152199999999942 -7.209500000000026 2.354600000000048
Au 14.152199999999942 -4.325699999999951 2.354600000000048
Au 16.649599999999943 -5.767600000000042 2.354600000000048
Au 16.649599999999943 -8.651399999999954 2.354600000000048
Au 19.146999999999942 -10.092999999999963 2.354000000000079
Au 19.146999999999942 -7.209499999999972 2.354600000000048
Au 1.664999999999951 8.651399999999969 2.354600000000048
Au 1.664999999999951 5.767600000000053 2.354600000000048
Au 4.162399999999949 4.325699999999959 2.354600000000048
Au 4.162399999999949 7.209500000000038 2.354600000000048
Au 6.659799999999950 5.767600000000108 2.354600000000048
Au 6.659799999999950 2.883800000000030 2.354600000000048
Au 9.157299999999944 1.441899999999963 2.354600000000048
Au 9.157299999999944 4.325700000000043 2.354600000000048
Au 11.654699999999945 2.883800000000112 2.354600000000048
Au 11.654699999999945 0.000000000000034 2.354600000000048
Au 14.152199999999942 -1.441900000000035 2.354600000000048
Au 14.152199999999942 1.441900000000043 2.354600000000048
Au 16.649599999999943 0.000000000000114 2.354600000000048
Au 16.649599999999943 -2.883799999999964 2.354600000000048
Au 19.146999999999942 -4.325699999999894 2.354600000000048
Au 19.146999999999942 -1.441899999999979 2.354600000000048
Au 1.664999999999951 14.418999999999960 2.354600000000048
Au 1.664999999999951 11.535200000000046 2.354600000000048
Au 4.162399999999949 10.093299999999953 2.354600000000048
Au 4.162399999999949 12.977100000000032 2.354600000000048
Au 6.659799999999950 11.535200000000099 2.354600000000048
Au 6.659799999999950 8.651400000000022 2.354600000000048
Au 9.157299999999944 7.209499999999955 2.354600000000048
Au 9.157299999999944 10.093300000000035 2.354600000000048
Au 11.654699999999945 8.651400000000102 2.354600000000048
Au 11.654699999999945 5.767600000000026 2.354600000000048
Au 14.152199999999942 4.325699999999957 2.354600000000048
Au 14.152199999999942 7.209500000000034 2.354600000000048
Au 16.649599999999943 5.767600000000106 2.354600000000048
Au 16.649599999999943 2.883800000000029 2.354600000000048
Au 19.146999999999942 1.441900000000098 2.354600000000048
Au 19.146999999999942 4.325700000000012 2.354600000000048
Au 1.664999999999951 20.186599999999949 2.354600000000048
Au 1.664999999999951 17.302800000000037 2.354600000000048
Au 4.162399999999949 15.860900000000111 2.354600000000048
Au 4.162399999999949 18.744700000000023 2.354600000000048
Au 6.659799999999950 17.302800000000094 2.354600000000048
Au 6.659799999999950 14.419000000000013 2.354600000000048
Au 9.157299999999944 12.977099999999947 2.354600000000048
Au 9.157299999999944 15.860900000000026 2.354600000000048
Au 11.654699999999945 14.419000000000093 2.354600000000048
Au 11.654699999999945 11.535200000000017 2.354600000000048
Au 14.152199999999942 10.093299999999948 2.354600000000048
Au 14.152199999999942 12.977100000000027 2.354600000000048
Au 16.649599999999943 11.535200000000099 2.354600000000048
Au 16.649599999999943 8.651400000000020 2.354600000000048
Au 19.146999999999942 7.209500000000091 2.354600000000048
Au 19.146999999999942 10.093300000000003 2.354600000000048
Au 3.329900000000045 0.000000000000018 0.000000000000000
Au 3.329900000000045 2.883799999999932 0.000000000000000
Au 0.832500000000047 4.325700000000025 0.000000000000000
Au 0.832500000000047 1.441899999999946 0.000000000000000
Au 8.324800000000041 -2.883799999999979 0.000000000000000
Au 8.324800000000041 -0.000000000000067 0.000000000000000
Au 5.827400000000043 1.441900000000029 0.000000000000000
Au 5.827400000000043 -1.441900000000050 0.000000000000000
Au 13.319700000000038 -5.767599999999979 0.000000000000000
Au 13.319700000000038 -2.883800000000063 0.000000000000000
Au 10.822200000000041 -1.441899999999996 0.000000000000000
Au 10.822200000000041 -4.325700000000072 0.000000000000000
Au 18.314500000000034 -8.651400000000001 0.000000000000000
Au 18.314500000000034 -5.767600000000087 0.000000000000000
Au 15.817100000000037 -4.325699999999992 0.000000000000000
Au 15.817100000000037 -7.209500000000071 0.000000000000000
Au 3.329900000000045 5.767600000000010 0.000000000000000
Au 3.329900000000045 8.651399999999926 0.000000000000000
Au 0.832500000000047 10.093300000000017 0.000000000000000
Au 0.832500000000047 7.209499999999939 0.000000000000000
Au 8.324800000000041 2.883800000000012 0.000000000000000
Au 8.324800000000041 5.767599999999927 0.000000000000000
Au 5.827400000000043 7.209500000000019 0.000000000000000
Au 5.827400000000043 4.325699999999942 0.000000000000000
Au 13.319700000000038 0.000000000000015 0.000000000000000
Au 13.319700000000038 2.883799999999927 0.000000000000000
Au 10.822200000000041 4.325699999999996 0.000000000000000
Au 10.822200000000041 1.441899999999919 0.000000000000000
Au 18.314500000000034 -2.883800000000008 0.000000000000000
Au 18.314500000000034 -0.000000000000096 0.000000000000000
Au 15.817100000000037 1.441899999999997 0.000000000000000
Au 15.817100000000037 -1.441900000000078 0.000000000000000
Au 3.329900000000045 11.535200000000001 0.000000000000000
Au 3.329900000000045 14.418999999999915 0.000000000000000
Au 0.832500000000047 15.860900000000010 0.000000000000000
Au 0.832500000000047 12.977099999999931 0.000000000000000
Au 8.324800000000041 8.651400000000004 0.000000000000000
Au 8.324800000000041 11.535199999999920 0.000000000000000
Au 5.827400000000043 12.977100000000011 0.000000000000000
Au 5.827400000000043 10.093299999999932 0.000000000000000
Au 13.319700000000038 5.767600000000006 0.000000000000000
Au 13.319700000000038 8.651399999999921 0.000000000000000
Au 10.822200000000041 10.093299999999987 0.000000000000000
Au 10.822200000000041 7.209499999999910 0.000000000000000
Au 18.314500000000034 2.883799999999983 0.000000000000000
Au 18.314500000000034 5.767600000000062 0.000000000000000
Au 15.817100000000037 7.209499999999991 0.000000000000000
Au 15.817100000000037 4.325699999999912 0.000000000000000
Au 3.329900000000045 17.302799999999994 0.000000000000000
Au 3.329900000000045 20.186599999999906 0.000000000000000
Au 0.832500000000047 21.628500000000003 0.000000000000000
Au 0.832500000000047 18.744699999999924 0.000000000000000
Au 8.324800000000041 14.418999999999995 0.000000000000000
Au 8.324800000000041 17.302799999999912 0.000000000000000
Au 5.827400000000043 18.744700000000002 0.000000000000000
Au 5.827400000000043 15.860899999999923 0.000000000000000
Au 13.319700000000038 11.535200000000000 0.000000000000000
Au 13.319700000000038 14.418999999999912 0.000000000000000
Au 10.822200000000041 15.860899999999981 0.000000000000000
Au 10.822200000000041 12.977099999999902 0.000000000000000
Au 18.314500000000034 8.651399999999974 0.000000000000000
Au 18.314500000000034 11.535200000000053 0.000000000000000
Au 15.817100000000037 12.977099999999982 0.000000000000000
Au 15.817100000000037 10.093299999999903 0.000000000000000
Fe 9.968284029540932 5.788469902133826 8.239482172196929
K_POINTS gamma
CELL_PARAMETERS angstrom
19.9795080399999989 -11.5351743399999993 0.0000000000000000
0.0000000000000000 23.0703486899999994 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0
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