[Wien] Fixing the scf-file
Kevin.Jorissen at ua.ac.be
Wed Sep 17 10:21:07 CEST 2003
I may have put this on the ML before, sorry if I have.
When continuing a wien2k_02-calculation with wien2k_03, the scf-file
cannot be read correctly anymore, causing a crash of run_lapw. This is
because we use a three-digit notation for the iteration number now (used
to be two-digit).
Fix this by doing, eg.,
Sed -e "s/:ITE/:ITE0/g" case.scf > temp.file
Mv temp.file case.scf
And then restart like this :
Run_lapw [options ...] -s scf &
I apologize if this has already been pointed out or even remedied in a
newer version of 100atomfix.
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