[Wien] problem in 2Doptimize.job or in my method ...

[Dr. K. C. Bhamu]

Dear Users
I am running the attached struct file for 2Doptimization. The structure is
hexagonal.
I am running it for PBE+U.

*First query:*
*Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.00005
-cc 0.0005 -fc 0.5 -I") ??*

when I submit the 2Doptimize.job  my initialised struct file changed to the
initial one and it gives me "nn error".
then I tried to comment/uncomment many lines in the script (dstart and
clmextrapol_lapw) but the problem did not solve. Finally, I  uncommitted
the line "## cp $i.struct CuGaO2.struct" see below in blue with bold. Now
the job is running well.

*Second query:*
My query is whether what I did is fine of I should not change anything in
the script. If* I do not change anything in the script then the nn problem
occurs*.


 #ana2D_lapw#!/bin/csh -f
 #
 #Modify this script according to your needs
 unalias rm
 #
 # to reuse previous scf runs (without a new scf run) set answscf=y
 # and use the same "savename".
 #
 # When you make modifications (RKmax, k-mesh, XC-potentials) choose:
 # answscf=no, old_savename=savename and a new savename (eg.
"_pbe_rk8_1000k").
 set answscf=y
 set savename=
 set old_savename=
 #
 set numbvcoa = `head -1 < numbvcoa`
 set numbcoa = $numbvcoa[2]
 #
 rm -f CuGaO2.Vconst*
 if !(-d Vconst$savename) then
    mkdir Vconst$savename
 endif
 if (-e CuGaO2.clmsum && ! -z CuGaO2.clmsum) then
   x dstart -super
 endif
 if (-e CuGaO2.clmup && ! -z CuGaO2.clmup  ) then
   x dstart -super -up
   x dstart -super -dn
 endif

 set count = 1
 set j = 0
  @ j = $j + 1
 set jj = 1
 foreach i ( \


                                       2D_V__-15.0_COA__9.0 \
                                      ******************  *
                                       *******************

                                       2D_V_15.0_COA__9.0 \
   )
 echo "*******************************"
 echo $i
 echo "*******************************"
 if ( -e "${i}$savename.scf" ) then
   if ($answscf == "y" ) then
      echo "Reusing old ${i}$savename.scf file."
   else
      echo "Old ${i}$savename.scf file will not be used."
   endif
   if ($answscf == "y" )  goto exitscf
 endif
*## cp $i.struct CuGaO2.struct                                 changed from
 **cp $i.struct CuGaO2.struct     **to    **## cp $i.struct CuGaO2.struct
                                                              *

 # if you have a previous optimize-run:
 #    cp  ${i}$old_savename.struct CuGaO2.struct
 #    cp  ${i}$old_savename.clmsum CuGaO2.clmsum
 #    cp  ${i}$old_savename.clmup CuGaO2.clmup
 #    cp  ${i}$old_savename.clmdn CuGaO2.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 CuGaO2.clmup  && \
  ! -z CuGaO2.clmup  ) then
     clmextrapol_lapw -up
     clmextrapol_lapw -dn
 endif

 #I HIGHLY RECOMMEND TO RELAX YOUR STRUCT FILE AND THEN USE IT.

 #Usually low-symmetry compounds have internal coordinates
 # and you must relax them (activate -min).

 #run_lapw -ec 0.0001   # -p -it -min -fc 1.0 -cc 0.01
  min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I"
 # runsp_lapw -ec 0.0001

     set stat = $status
     if ($stat) then
        echo "ERROR status in" $i
        exit 1
     endif

 save_lapw  -f ${i}$savename

 exitscf:
 grepline :ENE "${i}$savename.scf" 1 > analysisENE
 grepline :VOL "${i}$savename.scf" 1 > analysisVOL
 set ene=`grep :ENE analysisENE | cut -f2 -d= `
 set vol=`grep :VOL analysisVOL | cut -f2 -d= `
 set a=`head -4 < ${i}$savename.struct | tail -1|cut -c1-9`
 set c=`head -4 < ${i}$savename.struct | tail -1|cut -c22-30`
 if ( $count > $numbcoa ) then
 @ j = $j + 1
 set numbvcoa = `head -$j < numbvcoa | tail -1`
 set numbcoa = $numbvcoa[2]
 set count = 1
 endif
 set VCOA=`echo "$i" | cut -c4-18`
 set coa=`echo " $c / $a " | bc -l`
 echo $c $a $vol $ene $coa  $VCOA>>CuGaO2.Vconst$j
 @ count = $count + 1
 @ jj = $jj + 1

 end
 cp CuGaO2.Vconst* Vconst$savename
 echo " all CuGaO2.Vconst* files are also saved in Vconst$savename "
 echo " use  ana2D_lapw   to analyze the results"
 #ana2D_lapw

Sincerely
Bhamu
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