Re: [Wien] SCF Cycle's problem at WIEN2k 19.1

Hi, Is the file x_lapw and its link x still present in /home/tokunaga/wien2k/ ? If you list the WIENROOT directory with "ls -l" you should see them: /home/tokunaga/wien2k/x_lapw /home/tokunaga/wien2k/x -> x_lapw On Friday 2019-10-11 09:58, 河上　匠 wrote: Date: Fri, 11 Oct 2019 09:58:39 From: 河上　

Re: [Wien] SCF Cycle's problem at WIEN2k 19.1

Thank you your advise, Mr.Tran. I deleted it in x_lapw: 15,'$file.tmp$updn', 'scratch','unformatted',0 But, in show STDOUT, SCF Cycle stops again at the next step: hup: Command not found. /home/tokunaga/wien2k/x: 險ｱ蜿ｯ縺後≠繧翫∪縺帙ｓ. In addition, when the initialize calculation is repeated

Re: [Wien] "Local rotation matrix not orthogonal" in wplotc

Dear Professor Blaha, I'm appreciated for your early response. I tried following your advise. 1, Edit in SRC_wplot/modules_rc.F     MAT_TOL = 1e-10_DPk     to     1e-6_DPk 2, Recompile wplot Then, wplot run without any errors. Thank you very much for your help. Best regards, Takuma On

Re: [Wien] "Local rotation matrix not orthogonal" in wplotc

Hi, Yes this is a rounding / accuracy problem. However, you cannot simply change the rotloc in case.struct to more digits, since this is read with a fixed format. Instead, you must change the code. Edit in SRC_wplot/modules_rc.F the definition of MAT_TOL = 1e-10_DPk to something