[Wien] optimize volume + min_lapw

[susanta mohanta]

You just have to uncomment(remove #) from x dstart  for un spin polarised
system and if your system is spin polarised then just
uncomment x dstart, x dstart -up and x dstart -dn and if your system is
complex then remove # before c and depending upon your choice just uncomment
run_lapw or runsp_lapw  and add the convergence criteria in that line and
that will work.


for unpolarised system you have to do like this...
On Sun, Jan 11, 2009 at 9:37 PM, Tarik Ouahrani
<tarik_ouahrani at hotmail.com>wrote:

>
> Dear wien2k user
>
> I would like to optimize the volume and at the same time relax the internal
> position 'u', and if possible to optimize E (c / a, u) at the same time,
> changing the script  optimize. Job in the following manner:
>
> Which means the following (run_lapw -ec 0.0001) will replace this  (min -I
> -j "run_lapw -I -fc 1.0 -i 40 ")
>
>
>
>  (Vary VOLUME with constant a:b:c ratio ) + (min_lapw)
>
>
>
> #!/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)
>
>  #      activate min_lapw
>
>  #      modify the   save_lapw    command
>
>
>
>  if (-e TiC.clmsum &&  ! -z TiC.clmsum) then
>
>    x dstart -super
>
>  endif
>
>  if (-e TiC.clmup &&  ! -z TiC.clmup) then
>
>    x dstart -super -up
>
>    x dstart -super -dn
>
>  endif
>
>
>
> foreach i ( \
>
>                                            TiC_vol__-5.0  \
>
>                                            TiC_vol__-2.0  \
>
>                                            TiC_vol___0.0  \
>
>                                            TiC_vol___2.0  \
>
>                                            TiC_vol___5.0  \
>
>  )
>
>
>
>  rm TiC.struct              # NFS-bug
>
>  cp  $i.struct TiC.struct
>
>
>
>  # Please uncomment and adapt any of the lines below according to your
> needs
>
>  # if you have a previous optimize-run:
>
>  #    cp  $i.clmsum TiC.clmsum
>
>  #    cp  $i.clmup TiC.clmup
>
>  #    cp  $i.clmdn TiC.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 TiC.clmup &&  ! -z TiC.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 "run_lapw -I -fc 1.0 -i 40 "
>
>
>
>      set stat = $status
>
>      if ($stat) then
>
>         echo "ERROR status in" $i
>
>         exit 1
>
>      endif
>
>  save_lapw  ${i}
>
>  #    save_lapw  -f -d XXX $i
>
>  end
>
>
>
> and if not what is the most exact method
>
> Thank you in advance
>
>
>
>
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-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
*****************************
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