Fabien,
Thanks for the clarification.
I look forward to the new fix.
Best regards,
Jianxin
On 11/3/22, 3:34 PM, "Wien on behalf of fabien.t...@vasp.at"
wrote:
Hello,
Before the bug fix, create_elf_lapw and create_rho.f were producing a
wrong ELF function in the
Dear Prof. Blaha
Thank you very much for your valuable comments.
I used the new "create_rho.f" file and recompiled the WIEN2k code. Then, at
first, I tested our calculations for SnSe that its ELF results was
published before using VASP code by Jiawang and Olivier, see "
Hello,
Before the bug fix, create_elf_lapw and create_rho.f were producing a
wrong ELF function in the non-spin-polarized case. However, with the bug
fix sent previously this is now in the spin-polarized case that ELF is
wrong. We will fix the problem for both cases and probably send the
Dear Peter and Kateryna,
Thanks for sorting this out.
Peter, the fixed bug in create_rho.f is a separate issue, right?
Best,
Jianxin
On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha"
wrote:
Good to hear that this has been resolved.
PS: I just did a SnSe calc. and compared
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