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标题: 求助利用VASP LCALCPOL = TRUE时用berry相计算极化强度时报错 [打印本页]

作者
Author: qifei123 时间: 2024-1-25 18:03
标题: 求助利用VASP LCALCPOL = TRUE时用berry相计算极化强度时报错
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

作者
Author: wx1 时间: 2024-10-23 11:07
你好，请问解决了嘛，我也出现了同样的报错

作者
Author: 已入坑 时间: 2025-3-17 19:23
我也出现这个报错了，请问解决了吗？什么原因啊？

作者
Author: 曹云建 时间: 2025-4-1 10:29
请教一下解决了吗

作者
Author: Weldingspock 时间: 2025-4-1 14:37
报错说的很明白，没有gap的体系不能用berry phase方法

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