[Wien] Volume optimization of Fixed spin moment structure

[Laurence Marks]

The most obvious thing is the line

run_lapw -p -in1new 1 -ql 0.1 -NI -I -it0 -cc 0.001 -ec 0.001 -fc 5 -i 50

which runs a normal unpolarized calculation. I suggest that you
replace this by "sh Job.sh" (or csh Job.sh") and then in Job.sh setup
the commands that you want to use, for instance (but edit!)

rm *bro*
runfsm_lapw -p -cc 0.05 -ec 0.05 -m 6
runfsm_lapw -p -cc 0.0005 -ec 0.0005 -m 6 -i 50 -it -in1new 1

Edit this to what is appropriate (please don't just use the above blind).

On Tue, Jun 24, 2008 at 8:29 AM, J.H. Mokkath, FB18
<mokkath at uni-kassel.de> wrote:
> Dear Laurence Marks,
>
> Thanks for your informative reply. Actually I would like to optimize my
> structure after doing FSM of 0 and 6 Bohr magnetons. The following file is the
> optimize job script for 0 Bohr magneton optimization. I suspect that the problem
> might be here in the script.  As I am not well experienced with this optimize
> script, could you please guide me how to modify this script for FSM case...
>
>
>
> #!/bin/csh -f
>  #   Modify this script according to your needs:
>  #      Uncomment one of the lines ... to adjust
>  #      starting electron density:  either use
>  #         clmextrapol
>  #         or a clmsum file from a previous run (with smaller k-mesh,...)
>  #      convergence criteria,
>  #      spin-polarization (change run_lapw to runsp_lapw)
>
>
>  if (-e FeRhdim.clmsum &&  ! -z FeRhdim.clmsum) then
>   x dstart -super
>  endif
>  if (-e FeRhdim.clmup &&  ! -z FeRhdim.clmup) then
>   x dstart -super -up
>   x dstart -super -dn
>  endif
>
> foreach i ( \
>                                       FeRhdim_vol__-4.0  \
>                                       FeRhdim_vol__-2.0  \
>                                       FeRhdim_vol___0.0  \
>                                       FeRhdim_vol___2.0  \
>                                       FeRhdim_vol___4.0  \
>  )
>
>  rm FeRhdim.struct              # NFS-bug
>  cp  $i.struct FeRhdim.struct
>
>  # Please uncomment and adapt any of the lines below according to your needs
>  # if you have a previous optimize-run:
>  #    cp  $i.clmsum FeRhdim.clmsum
>  #    cp  $i.clmup FeRhdim.clmup
>  #    cp  $i.clmdn FeRhdim.clmdn
>  # if you want to start with dstart:
>  #    x dstart   # -c
>  #    x dstart -up  # -c
>  #    x dstart -dn  # -c
>  # recommended option: use charge extrapolation
>  clmextrapol_lapw
>  if (-e FeRhdim.clmup &&  ! -z FeRhdim.clmup) then
>     clmextrapol_lapw -up
>     clmextrapol_lapw -dn
>  endif
>
>  run_lapw -ec 0.0001   # -in1new 3 -in1orig
>  #    runsp_lapw -ec 0.0001
>  #    min -I -j "runsp_lapw -I -fc 5.0 -i 10 "
>
>     set stat = $status
>     if ($stat) then
>        echo "ERROR status in" $i
>        exit 1
>     endif
>  save_lapw  ${i}
>  #    save_lapw  -f -d XXX $i
>  end
>
> Thanks in advance,
> MOkkath
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED