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标题: vasp计算FaPbI3的光学性质计算，计算总是自动终止，并显示以下说明，是怎么回事 [打印本页]

作者
Author: 淦饭青年 时间: 2023-8-4 22:29
标题: vasp计算FaPbI3的光学性质计算，计算总是自动终止，并显示以下说明，是怎么回事
本帖最后由淦饭青年于 2023-8-4 22:31 编辑

APPLICATION TERMINATED WITH THE EXIT STRING: segmatation falut（11）
用下边的输入文件计算其他的都可以正常计算，计算FaPbI3的时候就不行

光学性质incar文件如下：
Global Parameters
ISTART =  1          (Read existing wavefunction, if there)
ISPIN  =  1          (Non-Spin polarised DFT)
ICHARG =  1       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto    (Projection operators: automatic)
ENCUT  =  500       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE  = TRUE       (Write WAVECAR or not)
LCHARG = TRUE       (Write CHGCAR or not)
ADDGRID= TRUE       (Increase grid, helps GGA convergence)
LVTOT  = FLASE    (Write total electrostatic potential into LOCPOT or not)
LVHAR  = FLASE    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# LPLANE = TRUE    (Real space distribution, supercells)
# NWRITE = 2          (Medium-level output)
KPAR = 1          (Divides k-grid into separate groups)
# NGXF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300       (FFT grid mesh density for nice charge/potential plots)
NCORE =  4
NPAR  =  12
NELM  =  300
# SYMPREC= 1E-08

Static Calculation
ISMEAR =  0          (gaussian smearing method)
SIGMA  =  0.05       (please check the width of the smearing)
LORBIT =  10          (PAW radii for projected DOS)
NEDOS  =  2001       (DOSCAR points)
NELM =  60          (Max electronic SCF steps)
EDIFF  =  1E-08       (SCF energy convergence, in eV)
IBIRON = -1

Optical properties
ALGO    =  Exact
NBANDS = 200       (Set this parameters manually)
LOPTICS  = .TRUE.
CSHIFT =  0.100
NEDOS =  2000
ISMEAR =  0
SIGMA =  0.01
EDIFF =  1E-08
# LPEAD  = .TRUE.    (Write the derivative of the cell-periodic part of the orbitals)

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