Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system
(Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations
are successful without the calcu
发件人: Jiawei Zhang
发送时间: 2017年9月13日 10:02
收件人: Wien@zeus.theochem.tuwien.ac.at
主题: Error related to nlvdw calculations
Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the
nlvdw correction into SCF calculation in Wien2k
Dear Dr. Fabien Tran and Peter Blaha,
Thank you very much for your kind of help. The problem is solved by expanding
lnsmax to 5 in modules.F? and recompiling the nlvdw package.
Best regards,
Jiawei
From: Jiawei Zhang
Sent: Wednesday, September 13, 2017 10:38
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