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JennySun2015

金虫 (小有名气)

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虫号: 3825924
注册: 2015-04-22
专业: 理论和计算化学

[求助] 用vasp跑分子动力学出错

INCAR如下：
PREC = Normal
ENCUT = 400.000
  IBRION = 0
   NSW = 200
ISIF = 2
  NELMIN = 2
EDIFF = 1.0e-04
  EDIFFG = -0.05
VOSKOWN = 1
SMASS = -3
POTIM = 4.0
  NBLOCK = 1
  KBLOCK = 20
TEBEG = 340.0
TEEND = 340.0
NELM = 60
ALGO = fast (blocked Davidson)
ISPIN = 2
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
LWAVE = .FALSE.
  LCHARG = .FALSE.
ADDGRID = .FALSE.
  ISMEAR = 0
SIGMA = 0.5
LREAL = Auto
APACO= 10
NPACO= 200
出错信息如下：
Information: wavefunction orthogonal band  300  0.6986
Information: wavefunction orthogonal band  301  0.7368
Information: wavefunction orthogonal band  302  0.6667
Information: wavefunction orthogonal band  303  0.5750
Information: wavefunction orthogonal band  304  0.6186
Information: wavefunction orthogonal band  305  0.6542
Information: wavefunction orthogonal band  306  0.6119
Information: wavefunction orthogonal band  307  0.5335
Information: wavefunction orthogonal band  308  0.6232
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.182130911916E+06 -0.18197E+06 -0.17775E+06  8700 0.924E+02 0.140E+02
RMM: 2 -0.702954080978E+02 0.18206E+06 -0.72528E+03  7559 0.144E+02 0.967E+01
RMM: 3 -0.256784364990E+03 -0.18649E+03 -0.23109E+03  7334 0.778E+01 0.532E+01
{ 0, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
LWWORK    32308    55476       1848       308
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found       693
      308
{ 0, 1}:  On entry to
PZUNMTR parameter number 5 had an illegal value
LWWORK    32308    55476       1848       308
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found       693
      308
{ 1, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
LWWORK    32308    55476       1848       308
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found       693
      308
{ 0, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
LWWORK    32308    55476       1848       308
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found       693
      308

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