[QE-users] Smearing or fixed occupations or something else proper for spin calculation

Dear experts, Focusing on spin-polarized system, I still have trouble on how to set variables for both scf and nscf calculations. And this trouble comes from BSE based calculation. Here my previous settings on my system: degauss = 7.3498618000d-03 ibrav = 0 nat = 4 nspin = 2 ntyp

Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

Hi Paolo, It finally gets done! THANK YOU! Thank you for your good patience. all best Kan -原始邮件- 发件人:"Paolo Giannozzi" 发送时间:2020-04-29 16:32:52 (星期三) 收件人: zhangk...@mail.sysu.edu.cn 抄送: 主题: Re: Re: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

Hello Paolo, I still have the problem after I did the revision as below: Or if I need to recompile the QE after revising the pw2bgw.f90 file? Kan -原始邮件- 发件人:"Paolo Giannozzi" 发送时间:2020-04-29 14:33:23 (星期三) 收件人: "Quantum ESPRESSO users Forum" 抄送: 主题: Re: [QE-users] Fw: Error in

[QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

I have compiled the QE6.5 this morning which should be the latest version in the GitLab. Whereas still the same error report has occurred. Please see the files in the attachment. all best Kan Zhang -原始邮件- 发件人:zhangk...@mail.sysu.edu.cn 发送时间:2020-04-29 09:48:41 (星期三) 收件人:

[QE-users] Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

Hello, thank you, first. Does this error has been fixed in version 6.5? I read the release log, but do not notice the referring to this error. Or, a fixed version of pw2bgw.f90 is only replacing the original one is OK? If it is possible, I want this way, cause the compile time is too long.

[QE-users] Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation

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: _pw2bgw prefix =

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Thanks a lot, Nicola. This really helped. all best, Kan Zhang > -原始邮件- > 发件人: "Nicola Marzari" > 发送时间: 2020-04-15 17:29:25 (星期三) > 收件人: "Quantum ESPRESSO users Forum" , > zhangk...@mail.sysu.edu.cn > 抄送: > 主题: Re: [QE-users] Seeking help for SCF calculations on possible >

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Thanks! Many thanks! Super thanks for your patient and detailed answers, Paolo. It finally got solved. Following your guidance, I will do more digging and tests on these variables. all best -原始邮件- 发件人:"Paolo Giannozzi" 发送时间:2020-04-16 15:27:06 (星期四) 收件人: "Quantum ESPRESSO users

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Thank you Paolo, these suggestions are very useful. I have revised the input file (I am intend to execute a GW calculation by following wannier90 guide example 23, herein, setting diagonalization = 'cg' and the selection of pseudopotential are following here), while I still have some

[QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Dear experts, I am currently doing an scf calculation and have encountered several blocks here. Here is the input script: ibrav = 4 celldm(1) = 15.227846653 celldm(2) = 1 celldm(3) = 0.4640435926996375 celldm(4) = 120.000 celldm(5) =