Niobium pseudopotentials

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jadhikari
Posts: 4
Joined: Wed Jan 13, 2010 6:13 pm

Niobium pseudopotentials

Post by jadhikari » Wed Jan 13, 2010 6:34 pm

Hello,
Just wondering about more of already generated Niobium pseudopotentials (GGA, zion13) for testing purposes.
Not the input.
If possible please let us know the references.

Thanking you,
Subin Adhikari
Clark University

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

Re: Niobium pseudopotentials

Post by jzwanzig » Sun Jan 17, 2010 9:37 pm

Hi, I've just uploaded my Nb atompaw datasets to the contributed PAW area, both LDA and GGA. They seem to give pretty good results. Is this what you are looking for?

Joe Zwanziger
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

jadhikari
Posts: 4
Joined: Wed Jan 13, 2010 6:13 pm

Re: Niobium pseudopotentials

Post by jadhikari » Mon Jan 18, 2010 7:49 pm

Prof. Joe Zwanziger,

Thank you very much for the Nb-dataset. This is my next step for chemical shielding calculations.

Actually, I am looking for Nb-pseudopotentials for the relaxation of perovskites. It is to compare the results from various sources and to understand the proper use of psps of various atoms in different approximations. I have just started generating new ones using FHI98PP and OPIUM.

Once again thanking you.

Sincerely,
Subin A
Clark University

jadhikari
Posts: 4
Joined: Wed Jan 13, 2010 6:13 pm

Re: Niobium pseudopotentials

Post by jadhikari » Mon Jan 18, 2010 9:45 pm

Hi,
Regarding earlier mail, it is electric field gradient calculations and not chemical shielding calculations.

Thanking you,
Subin A

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jzwanzig
Posts: 504
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Re: Niobium pseudopotentials

Post by jzwanzig » Thu Jan 21, 2010 2:38 pm

Hi, just a reminder that the EFG calculation can only be done with PAW, not with NCPP's (therefore not with opium or fhi). If your ultimate object is NMR, you probably should stick with PAW. You can do all the relaxation calculations with PAW just like NCPP, and usually faster anyway.

Let me know if I can be of help,

Joe

p.s. are you working with Luis? If so pass greetings from me!

Joe
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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