No, i use the latest version,WIEN2k 23.2. ----- 原始邮件 ----- 发件人: "Gavin Abo" <gabo13...@gmail.com> 收件人: "wien" <wien@zeus.theochem.tuwien.ac.at> 发送时间: 星期一, 2024年 4 月 29日 下午 2:23:25 主题: Re: [Wien] error in x wplot -wf
What WIEN2k version? If you're using a version older than WIEN2k 23.2, MAT_TOL could be set as 1e-10_DPk. It may need relaxed to 1e-8_DPk or 1e-6_DPk. Refer to [1]. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html On 4/28/2024 9:14 PM, 夏宇阳 wrote: > Dear all, > > When i use 'x wplot -wf 1' in wien2wannier, an error came out: > > Local rotation matrix not orthogonal > > i use the template, case.inwplot. what should i edit it? > > Looking for your reply. > > With regards! _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html