[Wien] initso_lapw after SCF with -in1new

[Ulrich Wedig]

Dear colleagues,

I'm using WIEN2k 14.2.
After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw)
doesn't interpret the case.in1 file correctly, due to the following reason:

write_in1_lapw, invoked with the -in1new switch, writes line 3 of
case.in1 free format.
E.g. in my case:

 .2370444277   4   0      global e-param with N other choices, napw

make_inso_lapw, called by initso_lapw, reads case.in1 in a formatted way
(line 86 in my version), if RLO should be added:

        set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
        @ lineint = $numberL + $lineint

With the example above, make_inso_lapw sets numberL = 77, i.e assumes 77
lines of exceptions in case.in1.

As a consequence, the script tries to read 77 lines, prints all lines
with l=1, prints '@: Expression Syntax.' and returns to initso_lapw,
continuing this script.
case.inso is not finalized beyond line 4.

As a workaround I truncated the Etrial values in case.in1 to get the
required format.

Best regards,
Ulrich  Wedig

-- 
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Dr. Ulrich Wedig                              Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
Heisenbergstr. 1
70569 Stuttgart                               U.Wedig at fkf.mpg.de
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