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VASP 加电场计算出现错误
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----------------------------------------------------------------------------- | | VASP found 3 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 WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read prediction of wavefunctions initialized - no I/O entering main loop N E dE d eps ncg rms rms(c) 4 T= 0. E= -.11744587E+02 F= -.11744587E+02 E0= -.11744587E+02 EK= 0.55630E-08 SP= 0.00E+00 SK= 0.00E+00 bond charge predicted LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed!application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 INCAR SYSTEM = 0 Startparameter for this Run: NWRITE = 2; LPETIM=F write-flag & timer ISTART = 0 job : 0-new 1-cont 2-samecut #ICHARG = 11 LREAL =.FALSE. EDIFF = 1E-6 EDIFFG =-0.01 LORBIT = 12 LASPH = .TRUE. LMAXMIX = 4 ENCUT= 500 # Ionic Relaxation # PSTRESS = 0 NSW = 200 # IBRION = 2 ISIF = 2 POTIM = 0.10 LDIPOL=.TRUE. IDIPOL=3 EFIELD=0.01 # ISPIN = 2 # MAGMOM = 0 0 0 0 0 0 # LSORBIT = .TRUE. # SAXIS = 0 0 1 # NBANDS = 24 DOS related values: ISMEAR = 0; SIGMA = .05; Electronic Relaxation 2 IALGO = 38 algorithm LDIAG = T sub-space diagonalisation LREAL = A real-space projection ~ KPOINTS Automatic generation 0 Gamma 15 15 1 0.0 0.0 0.0 我是在优化好的基础上在真空层方向加了0.01ev/A的电场，提交计算出现这样错误，请大神帮忙看一下，谢谢！ ~ |
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