Finite electric field calculations with PAW

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tangds
Posts: 13
Joined: Mon Jan 06, 2020 9:59 am

Finite electric field calculations with PAW

Post by tangds » Thu Dec 24, 2020 2:11 pm

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
Attachments
run_paw.in
(2.16 KiB) Downloaded 27 times
run_paw.out
(112.68 KiB) Downloaded 32 times
run_psp8.in
(3.07 KiB) Downloaded 25 times
run_psp8.out
(124.43 KiB) Downloaded 29 times

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