[Wien] Volume optimization of Fixed spin moment structure

[Laurence Marks]

Three immediate things:
1) I would be concerned about the accuracy of the energy from a FSM calculation.
2) I would be concerned about whether the scripts are setup correctly
to do a volume optimization with a FSM calculation.
3) The error you are seeing should be investigated by looking in your
case.dayfile as well as :log and the relevant lapw1 error files.

In terms of 1), while it's fine to do a FSM calculation to establish a
particular spin state I would want to switch to a normal runsp
afterwards. Of course this means that you cannot stabilize an unstable
spin state, but then that's the relevant physics.

In terms of 2), check the actual script that is in optimize.job and
edit it by hand if neede.

On Tue, Jun 24, 2008 at 7:57 AM, J.H. Mokkath, FB18
<mokkath at uni-kassel.de> wrote:
>
>
> Hello Wien2k users,
>
> I am doing Fixed Spin Moment calculation of FeRh molecule. I did run volume
> optimization, but got an error command
>
>
>
> 'INILPW' - can't open unit: 18
>  'INILPW' -        filename: FeRhdim.vsp
>  'INILPW' -          status: old          form: formatted
>  'LAPW1' - INILPW aborted unsuccessfully.
>
> DSTART ENDS
> 1.692u 0.192s 0:01.88 100.0%    0+0k 0+0io 0pf+0w
> DSTART ENDS
> 1.704u 0.144s 0:01.85 99.4%     0+0k 0+0io 0pf+0w
> DSTART ENDS
> 1.672u 0.164s 0:01.83 100.0%    0+0k 0+0io 0pf+0w
> DSTART ENDS
> 1.656u 0.128s 0:01.78 99.4%     0+0k 0+0io 0pf+0w
> 0.192u 0.092s 0:00.28 100.0%    0+0k 0+0io 0pf+0w
> clmextrapol_lapw has generated a new FeRhdim.clmsum
> DSTART ENDS
> 1.632u 0.156s 0:01.78 100.0%    0+0k 0+0io 0pf+0w
> 0.232u 0.096s 0:00.32 100.0%    0+0k 0+0io 0pf+0w
> clmextrapol_lapw has generated a new FeRhdim.clmup
> DSTART ENDS
> 1.632u 0.160s 0:01.79 100.0%    0+0k 0+0io 0pf+0w
> 0.260u 0.160s 0:00.41 102.4%    0+0k 0+0io 0pf+0w
> clmextrapol_lapw has generated a new FeRhdim.clmdn
>  LAPW0 END
> LAPW1 - Error
>
>>   stop error
> ERROR status in FeRhdim_vol__-4.0
>
>
>
>
>
>
>
> Could somebody explain me the important steps which I should follow while doing
> volume optimization of fixed spin moment calculations.....
>
>
>
> Thanks in advance,
> MOkkath....
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED