[Pw_forum] Re: Pw_forum digest, Vol 1 #1031 - 1 msg
ssaarti at jncasr.ac.in
Fri Jun 16 08:22:28 CEST 2006
Thanks a lot for the info.
I am using methfessel-paxton.
Also I could not find any info on how to fix the spin moments in INPUT_PW
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> 1. Re: Re: Pw_forum digest, Vol 1 #1029 - 5 msgs (Nicola Marzari)
> Message: 1
> Date: Fri, 16 Jun 2006 00:23:00 -0400
> From: Nicola Marzari <marzari at MIT.EDU>
> Organization: Massachusetts Institute of Technology
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Re: Pw_forum digest, Vol 1 #1029 - 5 msgs
> Reply-To: pw_forum at pwscf.org
> aarti srirangarajan wrote:
>> Thanks for the reply.
>> The degauss value I am working with is 0.003. What value should
>> be used for Ni?
> Such small value will require a large amount of kpoints to
> converge forces and energies. My rule of thumb is between 0.1 eV
> and 0.5 eV (REMEMBER TO divide by 13.5068 to obtain the correct degauss
> for pwscf).
> 0.1eV is really small, to be used for difficult/magnetic cases. 0.5eV
> is large, for simple metals like Al.
> The larger the smearing, the fewer kpoints needed for an accurate
> integration (functions are smoother). But, the larger the smearing,
> the further away you move from the zero-temperature target.
> So it's a tradeoff, and you need to find the sweet spot.
> You should use either methfessel-paxton or marzari-vanderbilt, as a
> smearing scheme. I prefer the latter.
> Prof Nicola Marzari Department of Materials Science and Engineering
> 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
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