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sxjsn1

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[求助] vasp分子动力学报错已有3人参与

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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夜半酒醒人去后，更持红烛赏残花

1楼 2013-11-26 17:27:16

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panzky

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引用回帖:

3楼: Originally posted by sxjsn1 at 2013-11-26 17:31:52
有哪位大能知道我哪儿错了吗？
我NSW=900，1000,3000；POTIM=3,5；SMASS=0,1,2,3都试过了

原子位置根本就不动

很有耐性将SMASS=0,1,2,3都试过

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13楼2015-11-23 20:27:51

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sxjsn1

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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

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夜半酒醒人去后，更持红烛赏残花

2楼2013-11-26 17:29:31

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