[Wien] regarding 2Doptimization

[Dr. K. C. Bhamu]

Dear Wien2k users,

I am optimizing a case for FM structure on 32 cores (two nodes). My job was
hangged after optimizing the structure for

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.
But, in my case it starting from vol_-10 instead of vol_5.

Please suggest me what mistake I am doing.

My opimize.job file is below:

#!/bin/csh -f
 #   Modify this script according to your needs:
 #      switches in run_lapw or runsp_lapw,
 #      spin-polarization (change run_lapw to runsp_lapw)
 #      modify the   save_lapw    command

 if (-e case.clmsum &&  ! -z case.clmsum) then
   x dstart -super -p
 endif
 if (-e case.clmup &&  ! -z case.clmup) then
   x dstart -super -up  -p
   x dstart -super -dn  -p
 endif

foreach i ( \
                                       case_vol_-15.0  \
                                       case_vol_-10.0  \
                                       case_vol__-5.0  \
                                       case_vol___0.0  \
                                       case_vol___5.0  \
                                       case_vol__10.0  \
 )

 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   >>> I aslo tried to uncomment the
these lines (once for non FM and then in another test for FM case) but
nothing has change.
 #   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

 #    runsp_lapw -ec 0.0001

 #    min -I -j "run_lapw -I -fc 1.0 -i 40 "

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

     set stat = $status
     if ($stat) then
        echo "ERROR status in" $i
        exit 1
     endif
 # Typically one would change below:  default --> pbe_1000k_rkm7
 save_lapw -f ${i}_default
 #    save_lapw  -f -d XXX ${i}
 end


Regards
Bhamu
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