Dear Cyrille, I'm just waiting for the simulation to finish with the pp you sent me, and I will look at your other papers now. I just wondered, were the pseudopotentials created with the QE atomic code? Thank you for your help.
All the best, Ben > Thank you Derek for answering faster than me:-) > To be fair, the pseudopotential for Cr and Fe have been mainly developed by > my colleague Chu Chun Fu from CEA. > The first paper that you mention was a careful check of the pseudo from an > LCAO code (Siesta) and a PW code (QE). > We have later on done a series of calculations on Fe-Cr alloys using these > pseudo and were quite satisfied by the result. > Phys. Rev. B 83, 214103 (2011). > Phys. Rev. B 84, 155402 (2011). > J. Phys.: Condens. Matter 25 146002 (2013). > > However any pseudo has its own limitation... > > Cyrille > > ----------------------------------------------------------------------------------------------------------- > Cyrille Barreteau > CEA Saclay, IRAMIS, SPCSI, Bat. 462 > 91191 Gif sur Yvette Cedex, FRANCE > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > phone: +33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52 > fax : +33 (0)1 69 08 84 46 > email: cyrille.barreteau at cea.fr > 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 Ben Palmer [benpalmer1983 at gmail.com] > Date d'envoi : mercredi 5 juin 2013 17:15 > ? : PWSCF Forum > Objet : Re: [Pw_forum] Other Cr pseudopotential options > > Dear Derek, > > Thank you, I will email Cyrille and will download and read their paper > and will report back shortly. > > All the best, > > Ben > > > >> Dear Giuseppe and Ben, >> >> I did some work last year looking at a rhombohedral Cr3Al crystal >> structure. For both Cr.pbe-sp.van.UPF and Cr.pw91-sp-van.UPF, I had >> difficulty getting accurate results that matched additional calculations >> I did using all electron approaches (full potential LMTO and KKR). >> >> However, Cyrille Barreteau at CEA-Saclay recently developed some Cr >> pseudopotential and PAW files that you may want to consider. For my >> work, the ultrasoft pseudopotential ended up doing a better job then the >> pseudopotentials note above for bulk Cr. His group also provides some >> nice comparisons with LCAO methods and details on their construction in >> the following paper: >> >> "Structure and magnetism of bulk Fe and Cr: from plane waves to LCAO >> methods", J. Phys. Condens. Matt, 22, 295502 (2010). >> http://http://dx.doi.org/10.1088/0953-8984/22/29/295502 >> >> If you are interested, please contact Cyrille to find out more info on >> the pseudopotentials. >> >> Best regards, >> >> Derek >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
