about Ho and Eu PAW

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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japex72
Posts: 1
Joined: Tue Jun 11, 2013 2:11 pm

about Ho and Eu PAW

Post by japex72 » Tue Jun 11, 2013 2:29 pm

Dear colleges,

I am trying to calculate the lattice parameters of a europium and holmium oxide mixture. However, it has been difficult to optimize the structures using the europium and holmium pseudopotentials. I read that using GGA and the PAW of these elements this task could be easy; however, tested europium and holmium PAWs are not available in the abinit site. Someone could tell me how to get them?

Best regards
Javier Pérez

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: about Ho and Eu PAW

Post by jzwanzig » Fri Jun 21, 2013 12:24 pm

It may be that these have not been made, have you tried to make them yourself? The abinit web site gives a lot of information for how to make PAW atomic data sets, it's not particularly easy to learn but it's not impossible either--
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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