How to obtain PAO files generated with LDA. |
- Date: 2023/11/14 23:10
- Name: Hongwei Wang
<wanghongwei0730@gmail.com>
- Dear OpenMX developer,
I want to perform the calculations for ferroelectric materials with LDA exchange-correlation function.
In the OpenMX package, the pseudopotentials were generated for both LDA and GGA. However, I found
the optimized PAO functions (PAO files) are only generated with GGA.
#########################################
eq.type sdirac # sch|sdirac|dirac
calc.type pao # ALL|VPS|PAO
xc.type GGA # LDA|GGA
#####################################################
I am wondering where to obtain PAO files generated with LDA.
I have done some tests for some ferroelectric materials based on LDA with OpenMX and other plane wave codes such as VASP and quantum espresso.
The optimized ground state structures have evident differences between OpenMX and plane wave codes.
I have tried many basis functions, but this problem is unsolved. I think the reason may arise from the PAO files generated with GGA, not LDA.
Thanks for your help. I look forward to your reply.
Best
Hongwei
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