[Pw_forum] fix ions during relaxation / compile as a library?

2013-04-04 Thread Paolo Giannozzi
On Thu, 2013-04-04 at 12:04 +0200, Denis Davydov wrote: > 2) is it possible to compile QE as a library (preferably C++) and > then provide an MPI communicator to be used, something like: > >MPI_Comm_split(MPI_COMM_WORLD,my_color,0,_qe); >qe = new QE_NS::QE(0,NULL,comm_qe); >

[Pw_forum] Problem in QHA calculation

2013-04-04 Thread Bramha Pandey
hysics > The Islamia University of Bahawalpur,Pakistan > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404/39e903b5/attachment.html

[Pw_forum] spin polarised transport

2013-04-04 Thread Mugdha Dave
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[Pw_forum] Sub: Test to activate

2013-04-04 Thread Peram sreenivasa reddy
Hi, I am newly joining in the mailing list. Thank you to all. -- *P.V.SREENIVASA REDDY* *Research Scholar * *Indian Institute of Technology* *Hyderabad* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404

[Pw_forum] PW is frozen

2013-04-04 Thread Sergey Lisenkov
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[Pw_forum] problem with bands.x

2013-04-04 Thread Krishna chaitanya
> -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404/bca5217f/attachment.html

[Pw_forum] problem with bands.x

2013-04-04 Thread Krishna chaitanya
> -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404/e6607e70/attachment.html

[Pw_forum] graphene conduction bands

2013-04-04 Thread Nicola Marzari
Dear Fabrizio, 1) in the band structure of graphene you not only have the \pi \pi^star manifold, but many free electron parabolic bands overlapping (see e.g. just googling http://www.intechopen.com/source/html/17504/media/image2.png ). Try using 15-20 bands, instead of 5 2) in the region

[Pw_forum] PW is frozen

2013-04-04 Thread TRINITE Virginie
Thanks for your reply. I will try the new version of espresso. But I did not use k parallelization. I use default parallelization (which is with npool=1, if I remember correctly). Best Regards Virginie Trinit? -Message d'origine- De?: pw_forum-bounces at pwscf.org

[Pw_forum] Fermi energy reference point shift from 0 to -2

2013-04-04 Thread Robert Hembree
of Physics University Putra Malaysia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404/fab0ca31/attachment.html

[Pw_forum] PW is frozen

2013-04-04 Thread TRINITE Virginie
e : +33 (0)1.69.41.58.20 , ___ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum

[Pw_forum] graphene conduction bands

2013-04-04 Thread fabrizio gala
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[Pw_forum] input parameters for lambda.x and electron-phonon coupling in MgB2

2013-04-04 Thread Miao Gao
0.2886751 0.4350726 6.00 0.333 0.3849002 0.4350726 12.00 0.333 0.5773503 0.4350726 2.00 --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachment

[Pw_forum] fix ions during relaxation / compile as a library?

2013-04-04 Thread Lorenzo Paulatto
On 04/04/2013 12:04 PM, Denis Davydov wrote: > 1) > I've been studying documentation, in > particular of CP package, but could not find any way to fix > positions of certain (some of all) > ions during relaxation. In other words, exclude those from optimization. > Is it currently possible? yes,

[Pw_forum] Mn PAW PP

2013-04-04 Thread Pietro Bonfa'
Dear Mohnish, there's a Mn pseudopotential in the pslibrary: http://qe-forge.org/gf/project/pslibrary/ It's inside: paw_ps_collection_tot.job >From the code's comments: # # Be careful these PPs might have problems. # Kind regards, Pietro Bonfa' On 04/04/13 10:13, mohnish pandey wrote: >

[Pw_forum] Mn PAW PP

2013-04-04 Thread mohnish pandey
, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404

[Pw_forum] Problem in QHA calculation

2013-04-04 Thread zafar rasheed
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[Pw_forum] Fermi energy reference point shift from 0 to -2

2013-04-04 Thread Shamsu Abubakar
Malaysia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404/e62a3c04/attachment.html