[Pw_forum] Relativistic ultrasoft pseudopotential for Co

[BARRETEAU Cyrille]

Hi Prasenjit

If you are interested in magnetic anisotropy energy (MAE) you can also try to relax structure with non-relativistic PBE and then perform scf with relativistic PZ to extract the MAE.. We have done many tests on Cobalt and Iron nanostructures and the result is in fact very sensitive on the pseudo... This is quite annoying especially when you don't have any experimental data to validate your pseudo!!

Cyrille

--------------------------------------------------------------------------
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+45    45 25 63 12/  +45     28 72 55 18  (mobile)  (Dk)
email:     cyrille.barreteau at cea.fr  /  cyrbar at nanotech.dtu.dk
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
 -------------------------------------------------------------------------------
________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Prasenjit Ghosh [prasenjit.jnc at gmail.com]
Envoyé : samedi 1 novembre 2014 05:55
À : PWSCF Forum
Objet : Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co

Hi Cyrille,

Good to hear from you. Things are going fine in Pune. Hope you and your family are doing fine.

Thanks for the information. Actually I had a old version of the PS library which had the norm-conserving PSP. I will try out the new version.

My affiliation comes by default in my signature along with the mail. For some strange reason it did not happen in my last mail.

With regards,

Prasenjit


--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790


On 31 October 2014 16:31, BARRETEAU Cyrille <cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr>> wrote:
Hi Prasenjit

Hope everything is going fine in Pune...

Have a look at the pslibrary. There is a relativistic pbe pseudo in the 1.0.0 version
http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41

Cyrille

ps: Do not forget so give your affiliation...

--------------------------------------------------------------------------
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby,  DENMARK
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
+45    45 25 63 12/  +45     28 72 55 18  (mobile)  (Dk)
email:     cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr>  /  cyrbar at nanotech.dtu.dk<mailto:cyrbar at nanotech.dtu.dk>
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
 -------------------------------------------------------------------------------
________________________________
De : pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org> [pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>] de la part de Prasenjit Ghosh [prasenjit.jnc at gmail.com<mailto:prasenjit.jnc at gmail.com>]
Envoyé : vendredi 31 octobre 2014 11:12
À : PWSCF Forum
Objet : [Pw_forum] Relativistic ultrasoft pseudopotential for Co

Dear all,

I was wondering if any one has full relativistic ultrasoft pseudopotential with PBE exchange correlation functional for Co and if so he/she can share it with me.

With regards,

Prasenjit

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--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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