求助利用VASP LCALCPOL = TRUE时用berry相计算极化强度时报错

qifei123

报错信息：The calculation of the macroscopic polarization by means of the Berry-phase expressions (LCALCPOL=.TRUE.) requires your system to be insulating. This does not seem to be the case.
POSCAR:
Si4 C4                                 
   1.00000000000000     
     3.0940060616000000    0.0000000000000000    0.0000000000000000
    -1.5470030308000000    2.6794878488000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000   10.1278162002999998
   Si   C    N
     4     3     1
Direct
  0.3333333429999996  0.6666666870000029  0.4366024366149860
  0.6666666870000029  0.3333333429999996  0.9377573645201954
-0.0000000000000000  0.0000000000000000  0.1874666361608995
-0.0000000000000000 -0.0000000000000000  0.6891248803142239
  0.3333333429999996  0.6666666870000029  0.2538638526729905
  0.6666666870000029  0.3333333429999996  0.7452412395163482
-0.0000000000000000 -0.0000000000000000 -0.0011974164812926
-0.0000000000000000  0.0000000000000000  0.5031409696816517



INCAR:
ISTART =0
ICHARG =2
PREC   =Accurate
ENCUT  =500
EDIFF  =1E-8
ISMEAR = 0
SIGMA=0.01
LWAVE=.FALSE.
LCHARG = .FALSE.
NELM = 200
DIPOL = 0.5 0.5 0.5
LCALCPOL=.TRUE

wx1

你好，请问解决了嘛，我也出现了同样的报错

已入坑

我也出现这个报错了，请问解决了吗？什么原因啊？

曹云建

请教一下解决了吗

Weldingspock

报错说的很明白，没有gap的体系不能用berry phase方法