Re: [Pw_forum] total energy for charged defects in semiconductors

Dear Mostafa Youssef, Thanks a lot! Best Regards, Manhong -原始邮件- 发件人: "Mostafa Youssef" 发送时间: 2015-10-23 04:18:56 (星期五) 收件人: "pw_forum@pwscf.org" 抄送: 主题: Re: [Pw_forum] total energy for charged defects in semiconductors

Re: [Pw_forum] total energy for charged defects in semiconductors

Dear all, I want to calculate total energy and do some structure optimization for charged defects in semiconductors. Is QE able to do such computations? A paper by Dr. Fabien Bruneval et al points out that in QE's paw code, the averaged smooth electrostatic potential V_H [~(n_Zc)] =sum_a

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

, China -原始邮件- 发件人: "Paolo Giannozzi" <p.gianno...@gmail.com> 发送时间: 2015-09-28 19:52:54 (星期一) 收件人: "PWSCF Forum" <pw_forum@pwscf.org> 抄送: 主题: Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0 On Mon, Sep 28, 2015 at 9:24 AM, 张满红 <zhangmanh

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

Dear all, I am new here and a bignner to use QE. I just installed QE5.2.0 in my computers. My linux OS is RHLnix 6.5. I use Intel composer xe 2015: icc, ifort, MKL and MPI. 1) The following is the output from RHLinux 6.5 for ./configure CC=icc FC=ifort MPIF90=mpiifort: configure