[Wien] Error while running +/- 0.5e calculation

Abed Reg jazairdz at gmail.com
Mon Jan 5 15:24:03 CET 2015


Thanks for all

I have repeated the calculation with the runsp_lapw command (Note: the
first calculation is done with the w2web interface) but i have a problem of
convergence as the following, a problem that i didn't find with the w2web
interface:

in cycle 40    ETEST: .0277655000000000   CTEST: .5085582
hup: Command not found.
Invalid null command.
FORTRAN STOP  LAPW0 END
Invalid null command.
FORTRAN STOP  LAPW1 END
Invalid null command.
FORTRAN STOP  LAPW1 END
Invalid null command.
FORTRAN STOP  LAPW2 END
Invalid null command.
FORTRAN STOP  LAPW2 END
Invalid null command.
FORTRAN STOP  CORE  END
Invalid null command.
FORTRAN STOP  CORE  END
Invalid null command.
FORTRAN STOP  MIXER END

>   energy in SCF NOT CONVERGED

First, i want to know the default energy convergence criteria value when we
use the commande 'runsp.lapw"

Second, what causes this problem?

I'll be very grateful

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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