[Wien] Fixed Spin Moment Calu.

[Jorissen Kevin]

change that line to $scratch/$file.whatever
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Ashok Kumar Verma [mailto:hpps at magnum.barc.ernet.in] 
	Verzonden: vr 8/13/2004 1:19 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] Fixed Spin Moment Calu.
	
	

	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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