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标题: vasp计算报错Error EDDDAV: Call to ZHEGV failed. Returncode = 23 1 24 [打印本页]

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Author: hhhhm 时间: 2026-3-16 10:32
标题: vasp计算报错Error EDDDAV: Call to ZHEGV failed. Returncode = 23 1 24
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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