[Wien] regarding 2Doptimization

[Lyudmila Dobysheva]

20.03.2017 23:38, Dr. K. C. Bhamu wrote:
> vol_-15.0, vol_-10.0, vol_-5.0,  vol_-0.0, vol_5.0
> and few scf steps for vol_10.
> Now I wanted to run the case from the last point from where it was
> stopped (from vol_5).
> I know that if I use -NI switch at the end of the runsp_lapw .....
> script then it should start from the point where it was stopped.

Your understanding is not quite correct: you have an scf procedure with 
many cycles, after each cycle some history being kept. The -NI means 
that program (run_lapw) does not remove this history (files with .broyd 
and some others).

> But, in my case it starting from vol_-10 instead of vol_5.
> My opimize.job file is below:
> ... foreach i ( \
>                                         case_vol_-15.0  \
 > ...  cp  ${i}.struct case.struct

this means than program should take first case_vol_-15.0 . If you want 
vol_5 edit this place.

>   #  cp  ${i}_default.clmsum case.clmsum   >>> I aslo tried to uncomment
> the these lines (once for non FM and then in another test for FM case)
> but nothing has change.
You should do this command in order to start with the density of the 
case that you wish.

>   clmextrapol_lapw
this makes extrapolation of the density from your last struct file 
(judging from your words the last was vol_10) to the new one (in your 
case vol_-15.0)

>   min -I -j 'runsp_lapw -p -ec 0.0001 -fc 2 -i 100 -NI'

-NI here is a strong error if occasionally the .broyd files were not 
deleted: you have a new case but use a history from another case.

Best wishes
   Lyudmila Dobysheva
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