[Wien] Fwd: Lapw2_1.def ERROR

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

Re: [Wien] Fwd: Lapw2_1.def ERROR

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

[Wien] Fwd: Lapw2_1.def ERROR

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

Re: [Wien] Lapw2_1.def ERROR

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,

[Wien] Lapw2_1.def ERROR

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