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

[Paolo Giannozzi]

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*
> <https://gitlab.com/QEF/q-e/-/blob/4132a64778b91c4b090d0213938e00d7b2b64b10/PP/src/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*
> <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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