[Wien] Phonon calculation

Madesis Ioannis(John) imadesis at physics.uoc.gr
Thu Apr 23 16:33:30 CEST 2015


> 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

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

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

4)Run clmextrapol_lapw

5)Run run_lapw etc,etc

Are these steps sufficient for the proper CLM transfer?


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