Dear all,
In calculations at finite electric fields, e.g., born effective charges calculations using finite difference methods, with paw, wrong forces are obtained while it is ok for psp8 pseudopotential case, based on referenced values of born effective charges.
Is this bugs noticed and modified in the latest version?
The input and output files to calculate born effective charges using finite difference methods with paw and psp8 on wurtzite GaN are attached.
Best,
Daosheng
Finite electric field calculations with PAW
Moderators: mverstra, joaocarloscabreu
Finite electric field calculations with PAW
- Attachments
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run_paw.in- (2.16 KiB) Downloaded 329 times
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- run_paw.out
- (112.68 KiB) Downloaded 348 times
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- run_psp8.in
- (3.07 KiB) Downloaded 327 times
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- run_psp8.out
- (124.43 KiB) Downloaded 351 times