Hello, this bug should have been fixed a few months ago: https://lists.quantum-espresso.org/pipermail/developers/2020-January/002159.html Please try your job with the develop version of qe available on gitlab. Best regards
On Tue, Apr 28, 2020 at 1:07 PM <[email protected]> wrote: > Dear experts, > > I have encountered an error to call off the job when doing a pw2bgw.x > calculation after a band structure calculation. I intend to do a GW > calculation by using berkeleyGW. This belongs to one step of the whole > calculations. Here the input and error report: > > &input_pw2bgw > prefix = 'carbyne' > real_or_complex = 2 > wfng_flag = .true. > wfng_file = 'wfn' > wfng_kgrid = .true. > wfng_nk1 = 4 > wfng_nk2 = 4 > wfng_nk3 = 7 > wfng_dk1 = 0.0 > wfng_dk2 = 0.0 > wfng_dk3 = 0.0 > rhog_flag = .true. > rhog_file = 'rho' > vxcg_flag = .false. > vxcg_file = 'vxc' > vxc_flag = .true. > vxc_file = 'vxc.dat' > vxc_diag_nmin = 1 > vxc_diag_nmax = 24 > vxc_offdiag_nmin = 0 > vxc_offdiag_nmax = 0 > / > > call write_vxc_g > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine rhoz_or_updw (1): > wrong input > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > > The files are uploaded to attachments. > > all best, > > Kan Zhang > > > ------------------------------ > > > 本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。 > This email and its attachments may contain confidential information > intended for a specific individual and purpose. If you are not the intended > recipient, you should delete this email and notify the sender immediately. > Any use, dissemination, distribution, or copying of this email or its > attachments by persons other than the intended recipient(s), is strictly > prohibited. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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