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

[zhangkan3 at mail.sysu.edu.cn]

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" <p.giannozzi at gmail.com>
发送时间:2020-04-29 14:33:23 (星期三)
收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
抄送:
主题: Re: [QE-users] Fw: Error in routine "rhoz_or_updw" when do a pw2bgw.x calculation


You just need to edit a single line:


$ diff espresso/qe-6.5/PP/src/pw2bgw.f90 ~/q-e-dev/PP/src
1353c1353
<     IF ( nspin==2 ) CALL rhoz_or_updw(rho, 'r_and_g', 'updw_rhoz')
---

>     IF ( nspin==2 ) CALL rhoz_or_updw(rho, 'only_g', '->updw')


Paolo



On Wed, Apr 29, 2020 at 8:19 AM <zhangkan3 at mail.sysu.edu.cn> wrote:


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:zhangkan3 at mail.sysu.edu.cn
发送时间:2020-04-29 09:48:41 (星期三)
收件人:ferrariruffino.fz at gmail.com
抄送:users at lists.quantum-espresso.org
主题: 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.

All best,

-----------------------------------

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




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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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