[Wien] DOS's of all the structures in the optimize.job

[Stefaan Cottenier]

Assuming that you have nevertheless used a 'save_lapw $i' command:

* Put a 'restore_lapw -f $i' in the beginning of the command block of  
optimize.job

* If they are there, remove all dstart commands

* your run(sp)_lapw will now take a few iterations only, as you start  
from a converged density (but a slightly different case.in1)

* after run(sp)_lapw, add the appropriate 'x lapw2 -qtl' and 'x tetra'  
lines, just as you would do from the command line

* put a 'save_lapw -a (...)' command, and also some 'cp' commands to  
bring all your case.dos* files to a safe name and location.

Stefaan



> Dear WIEN community,
>   I am a new WIEN user. I am using the latest version of the code   
> under Fedora core 3. We have optimized our case using the   
> optimize.job script. We would now plot the density of states (DoS)   
> for all of the structures. We can do it for the last structure used   
> in the optimize.job. We wonder how it is possible to do it for the   
> other structures, say before last one used in the optimize.job.   
> Please notice that we forgot to include the following command in the  
>  optimize.job:
>   save_lapw  -f -d XXX $i
>   Therefore, we have lost the generated linearization energies   
> employing –in1new flag in the case.in1 file for the previous   
> structures; we have it only for the last structure.
>   I would be thankful to every one who can give us any suggestions   
> to overcome the above problem.
>
>                                            M. Ilkhani
>
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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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