[Wien] Fixed Spin Moment Calu.

Ashok Kumar Verma hpps at magnum.barc.ernet.in
Fri Aug 13 13:19:16 CEST 2004


Dear WIEN users,
              I am trying to do fixed spin-moment calculation.but the
program stoped in the Ist scf-cycle after finishing the lapw1 -up .
I am running the program on the Tru-DEC alpha machine.
In the nohup.out file the message is as ,
foreach : No match

I am sending that bolck of the standard runfsm_lapw file (as given with
2kw03)  where program gives problem,

************************************************************************
lapw1up:
testinput       $file.in1 lapw1cup
if (-e .fulldiag) then
  echo "    full diagonalization forced"
  set it0
endif
#generates in1-file from :EPL/EPH in case.scf2
#  if ($icycle == $in1new) rm $file.broyd1 $file.broyd2
  if ($icycle >= $in1new ) then
    if (! -e $file.in1_orig ) cp $file.in1 $file.in1_orig
    write_in1_lapw -up -ql $qlimit >> $dayfile
    if($status == 0 ) cp $file.in1new $file.in1
  endif
if($?in1orig) then
    if ( -e $file.in1_orig ) cp $file.in1_orig $file.in1
#    unset in1orig
endif
total_exec      lapw1 $it0 -up $para $nohns $orb
testinput       $file.in2up error_input
  foreach i ( ${scratch}$file.vectorup* )
  if (! -z $i ) then
    set new = `echo $i|sed "s/vectorup/vectordn/"`
    cp $i $new
set j=`echo $i:e | cut -d _ -f 2- -s`
    if ( $j ) then
      cp $file.energyup_$j $file.energydn_$j
    else
      cp $file.energyup $file.energydn
    endif
  endif
  end

**************************************************************



Thanking in Advance
 ASHOK VERMA






































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