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[求助]
vasp分子动力学报错 已有3人参与
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最近开始学习做vasp分子动力学，用实验得到的坐标数据和别人提供的INCAR例子稍作修改后进行计算。 报错如下： ----------------------------------------------------------------------------- | | | 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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4楼2013-11-26 17:53:09
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这是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 这是POSCAR部分数据 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楼2013-11-26 17:29:31
3楼2013-11-26 17:31:52
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好吧，简化INCAR后还是出现同样错误，简化后的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楼2013-11-26 19:01:12
