[Wien] help for volume optimization for spin polarization

[Hao Zhu]

Stefaan, Thank you for your comments.
I have manually change the lattice constant, the SCF
runs well without any error. I am just curious, any
difference between the manual run and script run
(optizer.job)?

Date: Sun, 01 May 2005 07:58:53 +0200
From: Stefaan Cottenier
<stefaan.cottenier at fys.kuleuven.ac.be>
Subject: Re: [Wien] help for volume optimization for
spin polarization
	cases
To: A Mailing list for WIEN2k users
<wien at zeus.theochem.tuwien.ac.at>
Message-ID: <4274701D.1000507 at fys.kuleuven.ac.be>
Content-Type: text/plain; charset=ISO-8859-1;
format=flowed


> I got trouble every time when I optimize the volume
> for spin polarization cases. I am using WIEN2k-04. I
> follow the steps of optimizing volume, set -20, -15,
> -10, -5, 0, 5, 10, 15, 20. uncomment and replace the
> "x dstart" in the optimize.job by "x dstart -up" and
> "x dstart -dn".

If you really want to restart for every case with the
atomic densities 
(which is probably a waste of time, try to omit all
dstart commands in 
optimize.job), then you need also the 'x dstart' (as
well as the -up 
and 
-dn).

  replace the "run_lapw -ec 0.0001" by
> "runsp_lapw -cc 0.00001". But it always stops after
> first SCF with a "mixer error".

If dstart was not the problem, try to run one of your
volumes outside 
optimize.job. Does it run then?

Stefaan


		
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