[QE-developers] Confusing "[SPAM]" mark in the Quantum ESPRESSO users forum

[Paolo Giannozzi]

Unfortunately what you are asking is not possible. Legitimate e-mails are
often labeled as "spam", because something in the way the sending mailer is
configured looks suspicious, or because the same machine has been used to
send spam in the past, or for many other reasons. Once e-mail are archived,
changing the archives is a mess. Spam is a problem and current anti-spam
solutions are often a problem as well.

Paolo


On Tue, Mar 8, 2022 at 8:21 AM Tianhua Wang <njuwth at qq.com> wrote:

> Dear Quantum ESPRESSO developers,
>   Below is my E-mail to the QE users forum. It can be seen that this
> letter is not a SPAM but a sincere consultation of a problem. It is very
> confused and depressed for me to see that this E-mail is marked as a SPAM
> in the Mail Archive of QE. Could you please check the E-mail again and
> remove this mark?
>   Thank you for your time and I am looking forward to your reply.
> Sincerely,
> Tianhua Wang
>
>
> ------------------ Original ------------------
> *From:* "Tianhua Wang" <njuwth at qq.com>;
> *Date:* Tue, Mar 8, 2022 00:13 AM
> *To:* "users"<users at lists.quantum-espresso.org>;
> *Subject:* A problem about cell_dofree='ibrav'
>
> Dear Quantum ESPRESSO developers,
>   I am doing the cell optimization for cassiterite (SnO2) using the
> variable cell shape molecular dynamics (i.e., *cell_dynamics='damp-w'*)
> in QE 7.0. I had set *ibrav=6* for the crystal of cassiterite, and wanted
> to constrain *cell_dofree='ibrav+shape'* during the optimization.
> However, I found the none-zero values of v1_y&z, v2_x&z, v3_x&y in the
> output file, e.g.,
>
> *CELL_PARAMETERS (alat=  8.95238858)*
> *   0.999715701   0.000000089  -0.000000001*
> *   0.000000089   0.999715701  -0.000000001*
> *  -0.000000001  -0.000000001   0.672987836*
>
> which was not absolutely consistent with the initial ibrav choice (i.e.,
> *ibrav=6*). Then I tested the performance of *cell_dofree='ibrav'*, and
> found the same phenomenon. It seems that the *cell_dofree* command does
> not strictly constrain the initial ibrav choice. I also tested
> *cell_dofree='xyz+shape'* although I had guessed that it did not work.
>   I am wondering if there is any way to strictly achieve
> *cell_dofree='ibrav+shape'* (which is equal to *cell_dofree='xyz+shape'*
> in this case) during the cell optimization. Perhaps another solution is to
> fix the angles during the cell optimization, but how to achieve? My input
> file is attached for reference.
>   Thank you for your time and I am looking forward to your reply.
> Sincerely,
> Tianhua Wang
>
> ------------------------------
> Tianhua Wang
> State Key Laboratory for Mineral Deposits Research
> School of Earth Sciences and Engineering
> Nanjing University
> 163 Xianlin Avenue, Nanjing
> Jiangsu 210023, China
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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