[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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