vasp计算压电系数_压电系数计算频繁出错

本人目前在测试二硫化钼压电系数的计算方法，在对二硫化钼进行优化和静态计算后，分别用手册上的LBERRY 和LCALCPOL两种方法求电偶极矩，出现如下错误：

1、LBERRY方法INCAR如下：

SYSTEM = INCAR

ISTART = 0

ICHARG = 11

PREC   = High

LREAL  = .FALSE.

NELM   = 100

ENCUT  = 500

EDIFF  = 1E-6

ISIF   = 2

IBRION = -1

NSW    = 0

EDIFFG = -0.01

ISMEAR = 0

SIGMA  = 0.05

LORBIT = 11

GGA    = PE

LWAVE  = .FALSE.

LCHARG = .TRUE.

IALGO  = 38

LPLANE = .TRUE.

NPAR   = 1

LSCALU = .FALSE.

NSIM   = 4

LBERRY = .TRUE.

IGPAR  = 1

NPPSTR = 8

DIPOL  = 0.5 0.5 0.5

出现错误：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

2、LCALCPOL方法仅改变方法对应的参数，出现下面错误

DAV:  21     0.152708860856E+04   -0.73305E-05   -0.65452E-07  1764   0.408E-03    0.244E-02

DAV:  22     0.152708860522E+04   -0.33422E-05   -0.69062E-08  1464   0.220E-03    0.244E-02

DAV:  23     0.152708860475E+04   -0.46409E-06   -0.95659E-08  1332   0.193E-03

CHECK_OCCUPATIONS: ERROR, system is not insulating.

CALC_POLARIZATION: ERROR, system is not insulating, skipping...

CHECK_OCCUPATIONS: ERROR, system is not insulating.

CALC_POLARIZATION: ERROR, system is not insulating, skipping...

CHECK_OCCUPATIONS: ERROR, system is not insulating.

CALC_POLARIZATION: ERROR, system is not insulating, skipping...

CHECK_OCCUPATIONS: ERROR, system is not insulating.

求大神解答