[Wien] Error related to nlvdw calculations

2017-09-13 Thread Jiawei Zhang
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

[Wien] 答复: Error related to nlvdw calculations

2017-09-13 Thread Jiawei Zhang
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

Re: [Wien] Error related to nlvdw calculations

2017-09-13 Thread Jiawei Zhang
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