[Wien] more runafm_lapw troubles
johannes at bucolic.ucdavis.edu
Tue Sep 30 20:45:44 CEST 2003
Dear Peter, Kevin and interested users:
Thank you for the help with runafm_lapw - I have it working now.
There was still one formatting error which occurs because some of the
lines in *.scf2up have a colon in the 7th place. The READ(MARGN,710)
statement on line 362 consequently causes a crash (710 FORMAT(4x,3i)) for
quantities which are not indexed by atom (e.g. :GMA or :FER). A simple
fix which works (so far) is to replace line 362 with the following
sequence of commands:
if (MARGN(7:7) .ne. ':') then
The format statement 715 FORMAT(4x,2i) must also be added.
Hope this helps anyone trying to do AFM calculations.
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