How can I get virtual crystal approximation

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

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Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

How can I get virtual crystal approximation

Post by Mutta » Sun Oct 31, 2010 5:10 am

Dear all
How can I get VCA in abinit
Is there in input files or other

Best.
Abdulmutta
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blackburn
Posts: 42
Joined: Fri Aug 14, 2009 8:03 pm

Re: How can I get virtual crystal approximation

Post by blackburn » Wed Nov 03, 2010 5:48 pm

You should take a look at the algalch variable which allows for VCA:
http://www.abinit.org/documentation/hel ... ml#algalch
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Mutta
Posts: 69
Joined: Fri Feb 19, 2010 11:33 am

Re: How can I get virtual crystal approximation

Post by Mutta » Fri Nov 05, 2010 9:39 am

Dear Blackburn
Thanks you for your kindness
I have one more question. Do you know WDA(weight density approximation) in abinit


Best.
Abdulmutta
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mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: How can I get virtual crystal approximation

Post by mverstra » Fri Nov 19, 2010 11:59 pm

See viewtopic.php?f=7&t=629
Matthieu Verstraete
University of Liege, Belgium
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mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: How can I get virtual crystal approximation

Post by mverstra » Tue Oct 03, 2017 3:03 pm

Hi all,

can we do alchemical mixing with PAW potentials as well?
Matthieu Verstraete
University of Liege, Belgium
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