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vasp¼ÆËãÄÜ´ø±¨´í£¬³öÏÖBAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
vasp¼ÆËãÄÜ´ø¡£ÏȽṹÓÅ»¯£¬ÔÙ×ÔÇ¢£¨ISTART=0, SIGMA=0.01,ICORELEVEL=1,LVTOT=T,LVHAR=T£©£¬×îºó·Ç×ÔÇ¢(ISTART=1,ICHARG=11)£¬PRECÓ뾲̬һÖ£¬ENCUT²»±ä¡£KPATH.in¸ÄΪKPOINTS...¼ÆËãÄÜ´øʱ±¨´í£¬INCAR Èç×îÏ·½Ëùʾ£¬³öÏÖÕâÑùµÄÌáʾÔõô°ì£º
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
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= 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 ÄÚÈÝ £º
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)
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Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764 |
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