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[求助]
vasp分子動(dòng)力學(xué)報(bào)錯(cuò) 已有3人參與
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最近開(kāi)始學(xué)習(xí)做vasp分子動(dòng)力學(xué)，用實(shí)驗(yàn)得到的坐標(biāo)數(shù)據(jù)和別人提供的INCAR例子稍作修改后進(jìn)行計(jì)算。 報(bào)錯(cuò)如下： ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | VASP found 297 degrees of freedom | | the temperature will equal 2*E(kin)/ (degrees of freedom) | | this differs from previous releases, where T was 2*E(kin)/(3 NIONS). | | The new definition is more consistent | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 4 ) reading WAVECAR prediction of wavefunctions initialized - no I/O entering main loop N E dE d eps ncg rms rms(c) RMM: 1 0.764392063216E+04 0.76439E+04 -0.67877E+05 744 0.153E+03 RMM: 2 0.162604293910E+04 -0.60179E+04 -0.16132E+05 744 0.684E+02 RMM: 3 0.355026647917E+04 0.19242E+04 -0.99770E+03 744 0.477E+02 RMM: 4 -0.355257110459E+03 -0.39055E+04 -0.34173E+04 2074 0.368E+02 RMM: 5 -0.556354687631E+03 -0.20110E+03 -0.20557E+03 2181 0.685E+01 0.104E+02 RMM: 6 -0.807969295148E+03 -0.25161E+03 -0.40985E+03 1730 0.976E+01 0.105E+02 RMM: 7 -0.518920100251E+03 0.28905E+03 -0.64031E+02 1489 0.525E+01 0.353E+01 RMM: 8 -0.499452185825E+03 0.19468E+02 -0.83667E+01 1584 0.143E+01 0.153E+01 RMM: 9 -0.503489505756E+03 -0.40373E+01 -0.90584E+01 1512 0.131E+01 0.286E+01 RMM: 10 -0.496681907434E+03 0.68076E+01 -0.12014E+01 1574 0.532E+00 0.127E+01 RMM: 11 -0.494480696413E+03 0.22012E+01 -0.59178E+00 1503 0.397E+00 0.362E+00 RMM: 12 -0.494307140858E+03 0.17356E+00 -0.97898E-01 1544 0.131E+00 0.170E+00 RMM: 13 -0.494289008337E+03 0.18133E-01 -0.26473E-01 1628 0.610E-01 0.150E+00 RMM: 14 -0.494254078873E+03 0.34929E-01 -0.10911E-01 1551 0.494E-01 0.679E-01 RMM: 15 -0.494248439290E+03 0.56396E-02 -0.26568E-02 1536 0.246E-01 0.438E-01 RMM: 16 -0.494246774664E+03 0.16646E-02 -0.89946E-03 1457 0.138E-01 0.310E-01 RMM: 17 -0.494245830769E+03 0.94389E-03 -0.40946E-03 1375 0.905E-02 0.165E-01 RMM: 18 -0.494245656830E+03 0.17394E-03 -0.10657E-03 1378 0.426E-02 0.116E-01 RMM: 19 -0.494245540146E+03 0.11668E-03 -0.65529E-04 1240 0.436E-02 0.581E-02 RMM: 20 -0.494245488923E+03 0.51223E-04 -0.12036E-04 865 0.199E-02 1 T= NaN E= NaN F= -.49424549E+03 E0= -.49424406E+03 EK= NaN SP= 0.00E+00 SK= NaN bond charge predicted REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 Job /jobmgr/lsf8.0/8.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper -np 12 /apps/soft/vasp/vasp.5.2/vasp.5.2/vasp TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME ===== ========== ================ ======================= ===================00000 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00001 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00002 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00003 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00004 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00005 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00006 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00007 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00008 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00009 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00010 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00011 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 |
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這是INCAR Zr53 MD # start parameters NWRITE = 2 ISTART = 0 ICHARG = 2 ENCUT = 380 #Electroic Relaxation PREC = Medium NELM = 150 NELMDL = 5 EDIFF = 1.0e-4 LREAL = auto #Ionic relaxation NSW = 900 IBRION = 0 ISIF = 0 ISYM = 0 ISMAR = 1 SIGMA = 0.1 IALGO = 48 LDIAG = T VOSKOWN = 1 NGX = 78 NGY = 74 NGZ = 78 # MD flags SMASS = 2 POTIM = 2 TEBEG = 400 TEEND = 400 #Write flags LWAVE = F LCHARG = F LVTOT = F LELF = F LORBIT = F 這是POSCAR部分?jǐn)?shù)據(jù) Cu64Zr36 1.00000000000000 12.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8000000000000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5000000000000000 Cu Zr 64 36 Direct 0.0445316012624346 0.8767680807860145 0.6543323012345823 0.0612530510210334 0.5975315534439858 0.2762958886825047 0.0621291046130281 0.8904940274270459 0.4368290639755159 0.0637359446944004 0.1744694999170520 0.8685319037139934 0.0812315172936593 0.2980550432761078 0.5168033781711330 0.1084071158034305 0.6662314568253791 0.5056049433440037 0.1344183616036290 0.3962247685368325 0.3367521396043429 0.1471929769311657 0.7068228518304380 0.9628619945375689 0.1617505579197100 0.2573339277376760 0.1724685513823090 0.1669119948037405 0.6910890948599757 0.1340729096298503 0.1932835613752673 0.4156836164572724 0.6676752363990417 0.2244594204021482 0.8978810500978298 0.1344598214099051 0.2250764654001998 0.2997802501499507 0.9128368076884499 0.2389981702790394 0.0355756381307657 0.5641253099168893 0.2508580642317213 0.8239284177063908 0.7989103058139762 |
2樓2013-11-26 17:29:31
3樓2013-11-26 17:31:52
snail594
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4樓2013-11-26 17:53:09
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好吧，簡(jiǎn)化INCAR后還是出現(xiàn)同樣錯(cuò)誤，簡(jiǎn)化后的INCAR如下 Zr53 MD # start parameters ISTART = 0 ICHARG = 2 ENCUT = 380 #Electroic Relaxation PREC = Medium NELM = 150 EDIFF = 1.0e-4 LREAL = auto #Ionic relaxation NSW = 900 IBRION = 0 ISIF = 0 ISYM = 0 ISMAR = 1 SIGMA = 0.1 IALGO = 48 VOSKOWN = 1 NGX = 78 NGY = 74 NGZ = 78 # MD flags SMASS = 2 POTIM = 2 TEBEG = 400 TEEND = 400 #Write flags LWAVE = F LCHARG = F |
5樓2013-11-26 19:01:12
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現(xiàn)在報(bào)錯(cuò) REAL_OPT: internal ERROR: -8 -16 -8 52 INCAR如下，應(yīng)該不能再簡(jiǎn)化了吧 ISTART = 0 ICHARG = 2 ENCUT = 380 EDIFF = 1.0e-4 LREAL = auto #Ionic relaxation NSW = 900 IBRION = 0 ISIF = 0 ISYM = 0 ISMAR = 1 SIGMA = 0.1 IALGO = 48 # MD flags SMASS = 2 POTIM = 2 TEBEG = 400 TEEND = 400 LWAVE = F |
6樓2013-11-26 19:14:26
7樓2013-11-27 15:43:30
wl405103906
木蟲(chóng) (初入文壇)
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8樓2014-01-03 15:35:17
9樓2014-01-03 15:59:37
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沒(méi)。。。 |
10樓2014-01-03 20:47:27
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