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, look at all other error files, and check warnings.
Calculation steps: 1. Charge and energy convergence -successfully terminated 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations.
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