[Wien] strange result in FSM calculation

[Peter Blaha]

Check case.in2up, in2dn, in2_fsm and in2 files.
in2up/dn should contain NE+M and NE-M electrons (2nd line, 2nd number).
The corresponding scf2up/dn files should contain :CHA of (NE+M)/2 and 
(NE-M)/2

If your in2up/dn files are not correct, check the awk command (see below). 
In order to work, the second line of case.in2 must contain the letters 
"NE" !


if (! -e $file.in2_fsm || -z $file.in2_fsm) cp $file.in2 $file.in2_fsm
awk -vm=$m '/NE/{$0="      "$1"      "$2+m"     "$3" "$4"      "$5" "$6" 
"$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2up
awk -vm=$m '/NE/{$0="      "$1"      "$2-m"     "$3" "$4"      "$5" "$6" 
"$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2dn


> Then I run a spin-polarized execution and a FSM calculation with m=0.1 with
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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