[Q-e-developers] Error in routine phq_readin by PHonon/example/tetra_example/

Thu Oct 19 05:32:56 CEST 2017

Hi, 

I have downloaded the file from the link 

http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html

and I rebuild QE. But I did not get alpha2f.x. There were more than one
error during the compilation. So, I have to change Makefile and
make.depend (both are enclosed) and finally I got alpha2l.x . So,
compere my Makefile and make.depend by yourself to check that some
changes are needed in both file from your link. 

OK, I have finally obtained the executable alpha2f.x. Then, trayed to
run the example PHonon/tetra_example.Take into account that this example
is recomended in: 
http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/node11.html

Enclosed you have the input files. 

By performing the command: 
$> pw.x -in al.scf.in > al.scf.out 
It was OK. 
$> ph.x -in al.ph.in > al.ph.out
It was OK.
$> ph.x -in al.elph.in > al.elph.out 
It was OK. 

But, by performing the command: 
$> alpha2f.x < lambda.in > lambda.out 
It was not OK. 

Enclosed you have aldo the .out files. There some error in routine
phq_readin. 

So, what can I do? 

Thanks!!! 

---
Prof. Norge Cruz Hernández
Dpto. Física Aplicada I
Escuela Politécnica Superior
Universidad de Sevilla
calle: Virgen de África 7,
Sevilla, Spain, E-41011
Phone number:
+34 - 954 55 01 67
+34 - 954 55 99 70
Fax number:
+34 - 954 55 43 41
Web: http://personal.us.es/norge/ 

El 19/10/2017 04:42, Mitsuaki Kawamura escribió:

> Dear Dr. Hernández
> 
> I think you can obtain alpha2f.x if you put files listed in that link and make ph again.
> Did you find any error messages during the compilation of PH ?
> 
> P.S. 
> I think pw_forum is more suitable to discuss this topic.
> 
> Best regards,
> Mitsuaki Kawamura
> 
> From: Norge Cruz Hernández [mailto:norge at us.es] 
> Sent: Thursday, October 19, 2017 5:18 AM
> To: Mitsuaki Kawamura <mkawamura at issp.u-tokyo.ac.jp>
> Cc: 'General discussion list for Quantum ESPRESSO developers' <q-e-developers at qe-forge.org>
> Subject: Re: [Q-e-developers] Error in routine phq_readin by PHonon/example/tetra_example/
> 
> Hi,
> About alpha2f.x. I have been reading the link:
> http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html 
> And, I can not get alpha2f.x. Does it really work???
> What can I do?
> Thanks!!!
> ---
> Prof. Norge Cruz Hernández
> Dpto. Física Aplicada I
> Escuela Politécnica Superior
> Universidad de Sevilla
> calle: Virgen de África 7,
> Sevilla, Spain, E-41011
> Phone number:
> +34 - 954 55 01 67
> +34 - 954 55 99 70
> Fax number:
> +34 - 954 55 43 41
> Web: http://personal.us.es/norge/
> 
> El 18/10/2017 05:15, Mitsuaki Kawamura escribió:
> Dear Dr. Hernández
> 
> I guess that you are using v6.1 and built QE without new XML routine.
> https://www.mail-archive.com/pw_forum@pwscf.org/msg31307.html
> The tetrahedron function for DFPT works only in conjunction with the new XML.
> Please build QE as
> $ ./configure --enable-xml
> $ make pw ph
> 
> I am sorry to make your inconvenience.
> 
> Best regards,
> Mitsuaki Kawamura
> 
> --
> ------------------------------------------------------
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan 
> e-mail : mailto:mkawamura at issp.u-tokyo.ac.jp
> ------------------------------------------------------
> 
> From: mailto:q-e-developers-bounces at qe-forge.org [mailto:mailto:q-e-developers-bounces at qe-forge.org] On Behalf Of Norge Cruz Hernandez
> Sent: Wednesday, October 18, 2017 12:06 AM
> To: mailto:q-e-developers at qe-forge.org
> Subject: [Q-e-developers] Error in routine phq_readin by PHonon/example/tetra_example/
> 
> Hi,
> I am running the example PHonon/example/tetra_example/.
> The command:
> #> pw.x -in al.scf.in > al.scf.out
> It was ok. pw.x finished in a good way.
> The command:
> #> ph.x -in al.ph.in > al.ph.out
> It was bad. It finished with the error:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine phq_readin (1):
> DFPT with the Blochl correction is not implemented
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> So, what can I do?
> Is there any other example where the Tc is calculated?
> Thanks!!!
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