Hi,
i want to calculate EFG for a oxalate compound. During structure
relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error
file is attached with the mail.
Calculation steps:
1. Charge and energy convergence -successfully terminated
2. Force convergence (run_lapw -p -fc 5.0)
02.12.2019 13:13, Ashwani Kumar wrote:
i want to calculate EFG for a oxalate compound. During structure
relaxation calculation (min_lapw), lapw2 failed after 32 iterations.
Error file is attached with the mail.
You have attached not error file but def-file which is useless. When
sending,
Lapw2 error file generated with message "Error in Lapw2" only. Other
*.error file (~lapw1_x.error) created empty. Case.dayfile is attached which
shows last job id issued for 16 cores. You are right, Dr. Lyudmila.
Warnings are present in case.dayfile related to inaccurate EF (appeared 16
times in 22
You provide everything except the most relevant file -- case.struct
Comments:
1) With a largish unit cell like this you only need 1 k-point for
optimization
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF
file, which I suspect contained partial occupancies.
3) It appears
Thank you Dr. Marks for the comments. Case.struct file is attached.
1) With a largish unit cell like this you only need 1 k-point for optimization
Noted. i will repeat calc. with 1 k-point for optimization.
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the
CIF file, which I s
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