singl atom of axygen

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

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abdo90
Posts: 6
Joined: Thu May 07, 2015 2:15 pm

singl atom of axygen

Post by abdo90 » Fri May 08, 2015 12:33 pm

hello,
object:pseudopotential for oxygen atom
im a new user of ABINIT and i have difficult in what kind of pseudopotential can i choice to solve the problem .so can you help me please.
think you
best regard
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: singl atom of axygen

Post by jzwanzig » Mon May 11, 2015 6:50 pm

the abinit website provides a variety of oxygen pseudopotentials and PAW atomic datasets. All of them should be at least satisfactory for an oxygen atom. Because it's an open shell system you should worry more about properly setting the occupation number variables and spin degrees of freedom.
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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abdo90
Posts: 6
Joined: Thu May 07, 2015 2:15 pm

Re: singl atom of axygen

Post by abdo90 » Thu May 14, 2015 12:20 pm

thank you sir for your advices .it really helps me
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