Bug report in p2y

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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Bug report in p2y

Postby sponce » Mon Jan 29, 2018 12:35 pm

Hello,

This is simply a bug report. I'm using Yambo 4.2.0 and q-e-6.0.

It seems that p2y cannot cope with imposing the k-point grid in the nscf step:

..
nosym = .true.
..
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02


Indeed, if you do that in QE, it will produce a "charge-density.dat" file that does NOT have G-VECTORS. Also the associated gvector.dat is not created. I believe this is intended in QE.

However in interfaces/p2y/qexml.F the code is looking for CALL iotk_scan_begin( iunit, "G-VECTORS", IERR=ierr ) and therefore crash.

It does work if you using
Code: Select all
K_POINTS {automatic}
 4 4 4 0 0 0

instead in the nscf step.

Best,
Samuel
Samuel Poncé
Department of Materials, University of Oxford
sponce
 
Posts: 12
Joined: Tue Oct 04, 2011 9:52 am

Re: Bug report in p2y

Postby Daniele Varsano » Mon Jan 29, 2018 12:57 pm

Dear Samuel,
there should a way to fix this within QE.
the wf_collect flag set as .true. in the nscf input should fix the problem.
In case this does not work can you upload th scf/nscf/psp input files?

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 1973
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Re: Bug report in p2y

Postby andrea.ferretti » Mon Jan 29, 2018 3:07 pm

also note that
Code: Select all
wf_collect=.true.

needs to be there in nscf runs anyway in order to run p2y

Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
andrea.ferretti
 
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Re: Bug report in p2y

Postby sponce » Mon Jan 29, 2018 6:41 pm

Dear Andrea and Daniele,

I do confirm that I did not include the wf_collect=.true. flag.
It does indeed work with the flag.

Thank you !
Best
Samuel Poncé
Department of Materials, University of Oxford
sponce
 
Posts: 12
Joined: Tue Oct 04, 2011 9:52 am


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