[Wien] Question about RMT and meaning of optimze.job

s-taro s-taro at alto.material.t.u-tokyo.ac.jp
Mon Apr 15 12:16:22 CEST 2013


Dear users

I am running wien version wien2k-12.
I have 2 questions.

First, 
when I change the RMT value, calculation results of energy and volume are changed. Does RMT value affect the calculation result? 
Since I have read the literature which says RMT only affects the speed of the calculation, I am so confused now.

Second, 
I cannot understand the meaning of the script written in [optimize.job] file.
1.
---
 if (-e case.clmsum &&  ! -z case.clmsum) then
   x dstart -super
 endif
 if (-e case.clmup &&  ! -z case.clmup) then
   x dstart -super -up
   x dstart -super -dn
 endif
---

2.
---
clmextrapol_lapw
 if (-e case.clmup &&  ! -z case.clmup) then
     clmextrapol_lapw -up
     clmextrapol_lapw -dn
 endif
---
Is there anyone who could help me to understand these script?

Regards
Taro


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