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lovely92銀蟲 (小有名氣)
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[求助]
VASP計算DOS時發(fā)生錯誤,一直未解決。 已有1人參與
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VASP計算DOS時一直出錯并產(chǎn)生如下: ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection operators | | So try LREAL= Auto in the INCAR file. | | Mind: If you want to do a very accurate calculations keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... -------------------------------------------------------------------------- mpiexec noticed that process rank 0 with PID 30189 on node gg0817 exited on signal 9 (Killed). -------------------------------------------------------------------------- 3 total processes killed (some possibly by mpiexec during cleanup) 我的INCAR: SYSTEM = Ge64Te64 ENCUT = 300 ISTART = 0 ; ISMEAR = -5 ; SIGMA = 0.2 PREC = Normal ISYM = 0 LREAL = .FALSE. NBANDS = 300 LORBIT = 11 EMIN = -10 EMAX = 10 NEDOS =1000 ALGO = FAST POSCAR:CIF file 1.00000000000000 8.4781149360995354 -0.0000007232635584 -0.0000000125860935 -4.2390580943635774 7.3422625491511928 0.0000000125860935 0.0000003284086636 -0.0000001896068303 43.4848116142934558 Yb Te Ge 1 48 47 Direct 0.0000003491195519 -0.0000003491195519 0.1853033626510699 -0.0000005212615305 0.0000005212615305 0.0585187927001493 0.3369692541707537 0.1684840588960388 0.1406708664035712 0.1709229173018643 0.3418449988311903 0.2272819566009139 0.4997590483224704 -0.0004802943701122 0.0586512807316969 0.8315158261898231 0.1684841448101783 0.1406708452599927 0.6666670033918013 0.3333330256081977 0.2257370610066048 0.0004802943701122 0.5002409516775296 0.0586512807316969 0.3333336024939118 0.6666664265060870 0.1419364057385068 0.1709226040016806 0.8290773669983204 0.2272818214484744 0.4997591733984652 0.5002408266015347 0.0586513118662484 0.8315159121039623 0.6630307748292450 0.1406708664035712 0.6581550301688086 0.8290770536981368 0.2272819566009139 -0.0000005416736053 0.0000005416736053 0.3091068858783126 0.3331544188724495 0.1665767118844647 0.3921859222862220 0.1666925812775069 0.3333843830645740 0.4754552717240216 0.5008630015481049 0.0017276530531167 0.3094996020010110 0.8334232812335318 0.1665766897664694 0.3921859295056895 0.6666669409958835 0.3333330880041153 0.4756446476846606 -0.0017276530531166 0.4991369984518951 0.3094996020010110 0.3333336353236157 0.6666663936763831 0.3924485311206735 0.1666925872139988 0.8333073837860023 0.4754552782747206 0.5008631907950399 0.4991368092049600 0.3094996515322195 0.8334232591155364 0.6668456101275494 0.3921859222862220 0.6666156459354251 0.8333073897224943 0.4754552717240216 -0.0000005748778812 0.0000005748778812 0.5588508827363300 0.3333154383176266 0.1666572521887512 0.6421501995421366 0.1666700218060954 0.3333392864289034 0.7254879272608362 0.5000101404696861 0.0000220374062309 0.5588054491714343 0.8333427190345494 0.1666572519654519 0.6421501979003823 0.6666669538752452 0.3333330751247538 0.7254842910797558 -0.0000220374062309 0.4999898595303142 0.5588054491714343 0.3333336580765073 0.6666663709234913 0.6421445657505142 0.1666700188602197 0.8333299521397813 0.7254879293086937 0.5000101369266692 0.4999898630733307 0.5588054547253044 0.8333427188112499 0.6666845906823722 0.6421501995421366 0.6666607425710954 0.8333299491939057 0.7254879272608362 -0.0000005840838970 0.0000005840838970 0.8088208240602341 0.3333870779633029 0.1666930633295536 0.8921639699361049 0.1666097551631766 0.3332186999712419 0.9755309780853136 0.4999962031787208 -0.0000058542171093 0.8088220790675031 0.8333069075704166 0.1666930634295846 0.8921639653034098 0.6666669795513346 0.3333330494486643 0.9753694079912246 0.0000058542171093 0.5000037968212793 0.8088220790675031 0.3333336479774508 0.6666663810225479 0.8921352826897889 0.1666097396163052 0.8333902313836961 0.9755309788678483 0.4999961998308575 0.5000038001691424 0.8088220793447218 0.8333069076704476 0.6666129510366959 0.8921639699361049 0.6667813290287569 0.8333902158368246 0.9755309780853136 0.3320749809557055 0.1660384853877812 0.0243889636292841 0.1678061652444212 0.3356119841426177 0.1073628414138458 0.4969283493406945 -0.0061442049198037 0.1929455206144616 0.8339615108461442 0.1660384601538569 0.0243889666162888 0.6666666881760649 0.3333333408239340 0.1048800649142777 0.0061442049198035 0.5030716506593056 0.1929455206144616 0.3333327503457960 0.6666672786542028 0.0242582292277727 0.1678061146419042 0.8321938563580970 0.1073628777835048 0.4969287246524965 0.5030712753475036 0.1929455594469908 0.8339614856122201 0.6679250480442932 0.0243889636292841 0.6643880448573811 0.8321938057555801 0.1073628414138458 0.0000005572400194 -0.0000005572400194 0.4411407981427943 0.3359104972910239 0.1679562038269527 0.2755236024445167 0.1668443830289346 0.3336884267093317 0.3580644383024161 0.5002635264167460 0.0005254447373193 0.4411867147136957 0.8320437524719120 0.1679562185280894 0.2755236341078465 0.6666667508978071 0.3333332781021919 0.3575899610062249 -0.0005254447373193 0.4997364735832539 0.4411867147136957 0.3333328646806275 0.6666671643193710 0.2737785068982857 0.1668443727794743 0.8331555982205266 0.3580644384908689 0.5002635053388722 0.4997364946611277 0.4411867058969970 0.8320437671730485 0.6640895317089750 0.2755236024445167 0.6663116022906673 0.8331555879710667 0.3580644383024161 0.0000005349175002 -0.0000005349175002 0.6911885202138944 0.3332422864319703 0.1666220958229256 0.5245040107630040 0.1666441579021352 0.3332879942155523 0.6078392389036256 0.4999815339992577 -0.0000385235517543 0.6911801045085189 0.8333778964283709 0.1666220745716305 0.5245040092760972 0.6666668029777868 0.3333332260222122 0.6078595715995381 0.0000385235517543 0.5000184660007421 0.6911801045085189 0.3333327126483423 0.6666673163516563 0.5245115098648168 0.1666441635806015 0.8333558074193997 0.6078392373973914 0.4999815468282131 0.5000184531717869 0.6911801059201459 0.8333778751770756 0.6667577425680286 0.5245040107630040 0.6667120347844466 0.8333558130978659 0.6078392389036256 0.0000005279933489 -0.0000005279933489 0.9411856743778257 0.3333306192854973 0.1666662541098961 0.7745175584455732 0.1667452185273500 0.3334901443475534 0.8578518910811340 0.5002701261408888 0.0005386927542827 0.9411779674374269 0.8333337284379277 0.1666662425620734 0.7745175557994808 0.6666667938408815 0.3333332351591175 0.8578434866046737 -0.0005386927542827 0.4997298738591111 0.9411779674374269 0.3333327045041391 0.6666673244958596 0.7745176888669792 0.1667452262499987 0.8332547447500025 0.8578518916403637 0.5002701270349420 0.4997298729650582 0.9411779593448792 0.8333337168901050 0.6666694097145012 0.7745175584455732 0.6665098846524455 0.8332547524726509 0.8578518910811340 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 不勝感激~ |
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銀蟲 (小有名氣)
銀蟲 (小有名氣)
銀蟲 (小有名氣)
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銀蟲 (小有名氣)
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