[Wien] help for volume optimization for spin polarization

[Stefaan Cottenier]

> 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)?

No, there is no difference. But as I tried to explain before: either you 
run dstart 3 times in optimize.job (just as you do in a normal 
initialization) or you don't run dstart at all in optimize.job (which is 
  usually the prefered strategy -- you then run dstart only in 
init_lapw). In your previous optimize.job, you ran dstart only twice, 
and that probably caused your error.

Stefaan



> 
> 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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