qq5069191 发表于 2026-1-26 22:59:50

vaspkit调用682计算材料的电输运性质出现“ERR**NOT INV”

使VASPKIT 682计算材料的电输运性质用界面出现：请问出现“ERR**NOT INV”， 是什么错误？谢谢大家！
>>> The Fermi Energy will be set to zero eV <<<         |
+---------------------------------------------------------------+
-->> (04) Reading Fermi-Energy from DOSCAR File...
-->> (05) Reading Energy-Levels From EIGENVAL File...
+-------------------------- Summary ----------------------------+
Chemical Potential Range (eV):-2.002.00
Number of Intervals:   1000
Temperature (K): 300.00
Relaxation Time (s):0.10E+01
+---------------------------------------------------------------+
-->> (06) Calculating Boltzmann Transport Properties...
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV
ERR**NOT INV


最后也能输出ELECTRONIC_CONDUCTIVITY.dat，CARRIER_CONCENTRATION.dat等电输运文件。



INCAR：Global Parameters
ISTART = 1
ISPIN = 1
LREAL = .FALSE.
PREC = Normal
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID= .TRUE.
Electronic Relaxation
ISMEAR = 0
SIGMA = 0.05
NELM = 500
NELMIN = 6
EDIFF = 1E-08


KPOINTS：
G   52   52   52    0.005   # Parameters to Generate KPOINTS (Don't Edit This Line)
3654
Reciprocal lattice
0.000000000000    0.000000000000    0.000000000000       1
0.019230769231    0.000000000000    0.000000000000       6
0.038461538462    0.000000000000    0.000000000000       6



INPUT.in
1         # 1 for Gradient method with constant relaxation time approximation
3D          # 2D for slab, 3D for bulk
-2.02.0   # Minimum and maximum values of chemical potential (float type, in units of eV), reference    d to the Fermi energy
1000      # Number of intervals between the minimum and maximum chemical potential values
300.0       # Temperature (float type, in units of K)
1.0         # Relaxation time (float type, in units of s), Set 1.0 if you don't know the exact relaxat    ion time
0.0         # Desired gap value in scissor correction (float type, in units of V), Zero means make no   correction, available only non-spin-polarization calculation
1         # Finite difference method to calculate electron group velocity (integer type)


已尝试减小KPOINTS的撒点数依然报错，感觉不是内存溢出的问题

vaspkit 发表于 2026-1-27 10:19:17

感谢反馈，该bug目前还没找到诱因。

qq5069191 发表于 2026-1-30 09:14:09

vaspkit 发表于 2026-1-27 10:19
感谢反馈，该bug目前还没找到诱因。

我在两个二维材料上使用相同参数进行计算，一个出错，一个正常运行，有点迷

shamegod 发表于 7 天前

你好，我也遇到了这个错误，有解决办法吗，还是说玄学？偶尔会成功运行？电输运文件里的数值都是NaN
页: [1]
查看完整版本: vaspkit调用682计算材料的电输运性质出现“ERR**NOT INV”