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标题: 请问：计算弹性常数时，某个方向自动产生的K点出错 [打印本页]

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Author: shinkon 时间: 2024-8-2 20:36
标题: 请问：计算弹性常数时，某个方向自动产生的K点出错
相关文件放在下面了，只有一个其中一个自由度的其中一个位移报了这个问题，请问是否对最后的弹性常数结构会产生很大的影响？谢谢。

VASP日志的出错部分节选如下：

14 F= -.33392136E+03 E0= -.33392136E+03  d E =-.935691E-11
Finite differences progress:
  Degree of freedom: 4/ 18
  Displacement:       1/  4
  Total:             13/ 72
generate k-points for: 5 5 4

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...    96

K点是用KSPACING自动产生的，INCAR如下：

ENCUT= 550 eV
ISMEAR = 0
SIGMA = 0.05
PREC = Accurate
EDIFF = 0.00001
EDIFFG = -0.01
NELM = 100
POTIM = 0.015

LWAVE=.FALSE.
LCHARG=.FALSE.

IBRION =  6       (Determine the Hessian matrix)
NFREE    =  4       (How many displacements are used for each direction, 2-4)
ISIF    =  3       (Stress/relaxation: 3-Shape/Ions/V)
NSW    =  1       (Max ionic steps)

KSPACING = 0.2
KGAMMA = .TRUE.

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