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JennySun2015金虫 (小有名气)
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[求助]
用vasp跑分子动力学出错
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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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