[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 21, Issue 3

[Robinson Juma Musembi]

>
>    1. Phonon calculation thermo_pw not reading xml file crashes

      (Alqunais, Sajjad Ahmad H)

the problem is caused by if the prefix for scf input file and that of
&inputph are not similar. also note that if after performing scf
calculation you delete the outdir = tmp, then it will cause the same
problem, retain the oudir and make sure prefix is same, it will work.

*Prof. Robinson J.  Musembi*
Solid State and Materials Research
Department of Physics, University of Nairobi


On Tue, Mar 21, 2023 at 2:00 PM <
thermo_pw-forum-request at lists.quantum-espresso.org> wrote:

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>     1. Phonon calculation thermo_pw not reading xml file crashes

      (Alqunais, Sajjad Ahmad H)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 21 Mar 2023 04:06:33 +0000
> From: "Alqunais, Sajjad Ahmad H" <Sajjad.Alqunais at rockets.utoledo.edu>
> To: "thermo_pw-forum at lists.quantum-espresso.org"
>         <thermo_pw-forum at lists.quantum-espresso.org>
> Subject: [Thermo_pw-forum] Phonon calculation thermo_pw not reading
>         xml file        crashes
> Message-ID: <F214E346-BC1E-454F-AD9E-DA6D78FB0139 at rockets.utoledo.edu>
> Content-Type: text/plain; charset="us-ascii"
>
> Hello,
>
> I have been trying to run PH calculations using thermo_pw but the code
> crashes after the scf calculation. I have tried everything but nothing
> worked. I think I have identified the problem though. It seems that the
> code tries to read the pw input file instead of the xml file which makes it
> crash because it is reading the pw scf file. In the examples it reads the
> xml file:
>
> Writing output data file /home/espresso/QE66_2/tempdir//g1/silicon.save/
>
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Computing geometry     1
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>      Reading xml data from directory:
>
>      /home/espresso/QE66_2/tempdir//g1/silicon.save/
>
>
>
> but in my case the following happens:
>
>      Writing all to output data dir .//g1/Cu3N.save/
>
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Computing geometry     1
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      Reading input from Cu3N.scf_ph.in
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  read_namelists (2):
>       could not find namelist &inputph
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
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> End of Thermo_pw-forum Digest, Vol 21, Issue 3
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