[Wien] Phonon calculation

[Laurence Marks]

Close, see inlined

On Thu, Apr 23, 2015 at 9:33 AM, Madesis Ioannis(John) <
imadesis at physics.uoc.gr> wrote:

> > Laurence Marks Thu, 23 Apr 2015 06:29:49 -0700
> >
> > Please look in the UG at clmextrapol, and also what is done in the
> > optimize.job script created by x optimize. The clmextrapol utility is
> > designed for this type of issue.
>
> Thank you for your answer.
> I am currently reading the user guide, and it seems really promising,
> however, I am confused on the course of action for my case. Since the
> extrapol_lapw command doesn't have any arguments, I try to figure the
> necessary steps for its use.
>
> Assuming I have completed my run for YBCO-008 and prepare for the
> YBCO-009:
>
> 1)I copy YBCO-008/YBCO-008.clmsum_old  to YBCO-009/YBCO-009.clmsum_old
>

No, cp YBCO-008/YBCO-008.clmsum YBCO-009/YBCO-009.clmsum


>
> 2)I copy YBCO-008/new_super.clmsum to YBCO-009/new_super.clmsum   (not
> quite sure)
>

Correct, assuming that you did not relax YBCO-008 (which I believe you did
not)


>
> 3)Change directory to YBCO-009/ (It is ALREADY initiallized)
>

Yes

>
> 4)Run clmextrapol_lapw
>

Yes

>
> 5)Run run_lapw etc,etc
>

Yes

>
> Are these steps sufficient for the proper CLM transfer?
>

Yes. You will save some iterations.

As an addendum, if 001-00X etc are all different displacements, and 000 is
the initial structure without displacements it can be as good (perhaps
better) to do in all cases
cp _000/YBCO-000/new_super.clmsum 00X ; cp cp _000/YBCO-000/YBCO-000.clmsum
000 00X/YBCO-00X.clmsum
clmextrapol

You can even do this with a do loop in bash/csh at the start.


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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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