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SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/slabcc

Home Page: https://doi.org/10.1016/j.cpc.2019.02.018

License: BSD 2-Clause "Simplified" License

Makefile 5.24% C++ 74.26% CMake 0.15% Fortran 0.04% C 15.29% Roff 0.34% Shell 3.94% M4 0.19% MATLAB 0.28% Python 0.18% SWIG 0.08% Open Policy Agent 0.01%
charge-correction vasp

slabcc's Introduction

Hi!

slabcc's People

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lxf-gzu zhenming-xu wangvei dengmingsen anower120 captaindasheng esemble flash-jaehyun similt aradi ngoclinh84phys

slabcc's Issues

charge delocized error

Dear Sir or madam:

I always got the error as below:

' The model extra charge seems to be (at least partially) delocalized. The current charge correction method is not suitable for the delocalized charges.
[warning] The optimized position for the extra charge is significantly different from the initial value. Please make sure that the final position of the extra charge have been estimated correctly!
Increasing the calculation grid size did not decrease the discretization error. Most probably the model charge is fairly delocalized!'

Could you please let me know how to solve this problem ?

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