[QE-users] Output files for ph.x

[Paolo Giannozzi]

On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <rapplet at calstatela.edu>
wrote:

> Has anyone had this experience where one of the dynamical matrices
> produced by ph.x was an empty file?
>

yes, when the code crashes. Have a look at the output.

Paolo

I tried adding trans=.true. to the ph.in file but this is the default and
> should of been already included. I executed the ph.x command but I am
> afraid I will have the same results and the process takes very long so I
> don’t want to keep running it if it is incorrect. Let me know if you have
> any suggestions.
>
> Robert
>
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> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Appleton, Robert J <rapplet at calstatela.edu>
> *Sent:* Tuesday, May 28, 2019 2:50:34 PM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] Output files for ph.x
>
> Hello,
>
> After running vc-relax and scf calculations on a material BaZrS3 I tried
> to run the ph.x command. The ph.out file was created along with 2 files
> containing the dynamical matrices. The bazrs.dyn0 file was fine but the
> bazrs.dyn1 file was completely empty. This meant I could not run q2r.x to
> calculate the IFC’s. Can someone explain why the file did not contain the
> dynamical matrix? Also I expected more then just the 2 files because an
> example I am following that someone did previously for a different
> structure they had .dyn0-13 while I only got .dyn0 and .dyn1 with .dyn1
> being empty.
>
> I am still new to quantum espresso and any information could help.
>
> Thanks.
>
> Robert
>
> Get Outlook for iOS <https://aka.ms/o0ukef>
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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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