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进行零点能计算时,vasp报错,报错信息Error EDDDAV: Call to ZHEGV failed. Returncode = 23 1 24
incar文件如下:
Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
ISPIN = 2 (Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = Auto (Projection operators: automatic)
# ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (Precision level)
LWAVE = .F. (Write WAVECAR or not)
LCHARG = .F. (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)
Frequence Calculations
NSW = 1 (number of ionic steps. Make it odd.)
ISMEAR = 0 (gaussian smearing method )
SIGMA = 0.05 (please check the width of the smearing)
IBRION = 5 (frequence calculation)
POTIM = 0.02 (displacement step)
NFREE = 2 (displacement freedom)
NPAR= 28
DFT-D2 Correction
IVDW = 11 (DFT-D3 method of method with no damping)
#LVDW=.Ture.
ISMY = 0
请高手指点 ,非常感谢
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