[Wien] Volume optimization

Mon Nov 11 11:42:44 CET 2019

Dear Prasad Yasena, 
By the way, you should also save your 
calculations using the save_lapw command 
after  runsp_lapw  -p -ec 0.00001 -cc 0.0001 -so 
Then comes the keyword 
end
Tomas Kana 

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Od: prasad jayasena <prasad.j86 at yahoo.com>

Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Datum: 9. 11. 2019 0:16:32

Předmět: Re: [Wien] Volume optimization

Dear Dr. Gerhad

I am not good at programing. So I am not sure whether what I have tried is what you have said. I copied the optimize.job below. But it did not work. 

for each i ( \
                                case___-5.00  \
                                case___-4.00  \
                                case___-3.00  \
                                case___-2.00  \
                                case___-1.00  \
                                case____0.00  \
                                case____1.00  \
                                casel____2.00  \
                                case____3.00  \
                                case____4.00  \
                                case____5.00  \
 )

 rm case.struct              # NFS-bug
 cp  ${i}.struct case.struct

 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
   #  cp  ${i}_default.clmsum case.clmsum
    # cp  ${i}_default.clmup case.clmup
    # cp  ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 #    x dstart  -p 
 #    x dstart -up  -p 
 #    x dstart -dn  -p 
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup &&  ! -z case.clmup) then
     clmextrapol_lapw -up
     clmextrapol_lapw -dn
 endif

 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...)  or
 # comment the run_lapw line and activate spinpolarization

     x symmetso
     cp  ${i}.struct_so case.struct

     cp  ${i}_default.clmsum_so case.clmsum
     cp  ${i}_default.clmup_so case.clmup
     cp  ${i}_default.clmdn_so case.clmdn

   runsp_lapw  -p -ec 0.00001 -cc 0.0001 -so

If it is possible could you please let me know what is wrong with this script. Thank you
Prasad

                                                                                        On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard <fecher at uni-mainz.de> wrote:                

                Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec .......

I am presently out of office, I will send later the changed fortran file that provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.marks at gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena <prasad.j86 at yahoo.com<mailto:prasad.j86 at yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
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