[Wien] rare bug in init_lapw
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Thu Jun 30 16:43:38 CEST 2011
In init_lapw, there are a few lines that reduce the number 'nband' in
the last line of case.in1_st by a factor 2:
# fix nband in case.in1
set a=`grep K-VECTORS $file.in1_st|grep -v red|cut -c21-`
set aa=`echo $a[4] |grep -e \[0-9\]` # get only numbers
@ a2 = $aa / 2
sed "s/ $aa / $a2 red /" $file.in1_st > .tmp
mv .tmp $file.in1_st
cp $file.in1_st $file.in1$compl
goto stop
It greps for a keyword in the last line (K-VECTORS), extracts 'nband'
and puts it in the variable aa, divide it by 2 and puts that in the
variable a2, and then replaces in the entire file case.in1_st all places
where the original number appears (surrounded by some spaces) by this
reduces number, adding 'red' to mark that it is reduced.
This works fine, except in the (admittedly rare) case where the original
value of nband is 10: this is equal to "MAX L IN WF" in the second line,
and therefore also in the second line "5 red" will erroneously appear...
hcp-Be is a case where this happens.
Stefaan
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