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vasp计算能带报错，出现BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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vasp计算能带。先结构优化，再自洽（ISTART=0, SIGMA=0.01,ICORELEVEL=1,LVTOT=T,LVHAR=T），最后非自洽(ISTART=1,ICHARG=11)，PREC与静态一致，ENCUT不变。KPATH.in改为KPOINTS...计算能带时报错，INCAR 如最下方所示，出现这样的提示怎么办： LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 6 present: 180 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... reading WAVECAR the WAVECAR file was read successfully =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 19114 RUNNING AT localhost.localdomain = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES INCAR 内容 ： Global Parameters ISTART = 1 (Read existing wavefunction; if there) # ISPIN = 2 (Spin polarised DFT) ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) LREAL = .FALSE. (Projection operators: automatic) # ENCUT = 400 (Cut-off energy for plane wave basis set, in eV) PREC = Normal (Precision level) LWAVE = .TRUE. (Write WAVECAR or not) LCHARG = .TRUE. (Write CHGCAR or not) ADDGRID= .TRUE. (Increase grid; helps GGA convergence) LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not) LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not) # NELECT = (No. of electrons: charged cells; be careful) # LPLANE = .TRUE. (Real space distribution; supercells) # NPAR = 4 (Max is no. nodes; don't set for hybrids) # NWRITE = 2 (Medium-level output) # KPAR = 2 (Divides k-grid into separate groups) NGX = 500 (FFT grid mesh density for nice charge/potential plots) NGY = 500 (FFT grid mesh density for nice charge/potential plots) NGZ = 500 (FFT grid mesh density for nice charge/potential plots) ICORELEVEL=1 NBANDS=368 Static Calculation ISMEAR = 0 (gaussian smearing method) SIGMA = 0.01 (please check the width of the smearing) LORBIT = 11 (PAW radii for projected DOS) NEDOS = 2001 (DOSCAR points) NELM = 60 (Max electronic SCF steps) EDIFF = 1E-08 (SCF energy convergence; in eV) =================================================================================== Intel(R) MPI Library troubleshooting guide: https://software.intel.com/node/561764 |
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