[Wien] supercell does not converge

[Chandrika]

Thanks very much for the helpful suggestions.
I will try them.
Chandrika

----- Original Message ----- 
From: "E B Lombardi" <lombaeb at science.unisa.ac.za>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, January 16, 2007 4:08 PM
Subject: Re: [Wien] supercell does not converge


> 1. For surface supercells which have a number of bands close to the
> fermi level, TEMP smearing (see .in2) can help speed convergence. Also
> make sure you have a sufficiently large RKMAX and number of k-points.
> 2. For difficult to converge cases, the mixing factors in .inm can be
> changed - see section 7.9 in the Users Guide. Also search for 'Mixer' in
> the Wien2k mailing list.
>
> See also:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-November/008367.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-May/005253.html
>
> Regards
> Enrico
>
>
> Chandrika wrote:
>> Hello Wien users,
>> A supercell of Al (2x2x2) with vacuum slab (4 Ang) does not converge
>> (GGA No 13). Input parameters are FCC (SG 225), RMT= 2.25, kmax = 3.1,
>> k points = 2 and 10, convergence criteria= default.
>> The unit cell itself converges. The problem is only with the supercell.
>> What parameters should be varied to make the scf converge?
>> Your help will be appreciated.
>> Thank you,
>> Chandrika
>> ------------------------------------------------------------------------
>>
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>
> -- 
> Dr E B Lombardi
> Physics Department
> University of South Africa
> P.O. Box 392
> UNISA 0003
> Pretoria
> South Africa
>
> Tel: +27 (0)12 429 8654 / 8027
> Fax: +27 (0)12 429 3643
> E-mail: lombaeb at science.unisa.ac.za
>
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