[Wien] lapw2 "help031" missing error

[Peter Blaha]

The problem can only be related to the input, i.e. you are trying a
calculation with QTL in case.in2c, not with TOT.

I'm aware of a problem in   x lapw2 -so -qtl -p -up/dn

which seems to match your error message.

I've found the problem and it will be fixed in the next release.

If you want to calculate orbital moments,
just run (make sure, case.in2c contains TOT and not QTL)

x lapw2 -p -so -up/dn -fermi
x lapwdm -p -so -up


Am 11.04.2014 16:30, schrieb Parker, David S.:
> Has anyone encountered (and perhaps fixed) an error in lapw2? I am running a spin polarized calculation, spin-orbit included, for Fe5Ce.  The scf run worked fine and I get converged results.   However, when I then go to run a single cycle (to get orbital moments), I get the following error. It seems to be related to a naming convention format error in the setup for the "help031", "help032", etc. files as it is looking for files "031", "032", etc. which are empty.  I have experienced this error numerous times in different situations, even in non-spin polarized calculations for semiconductors; it doesn't seem to be related to the –dm flag as it gives the same behavior when I don't use this flag. Any help one can provide is most appreciated.  Thanks, David Parker
>
>
> dp3 at node021:Fe5Ce$ runsp_lapw -so -p -dm -NI -i 1
>   LAPW0 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> LAPWSO END
> forrtl: severe (24): end-of-file during read, unit 1001, file /var/scratch/dp3/Fe5Ce/031
> Image              PC                Routine            Line        Source
> lapw2c             00000000005461DD  Unknown               Unknown  Unknown
> lapw2c             0000000000544CE5  Unknown               Unknown  Unknown
> lapw2c             00000000004E3E29  Unknown               Unknown  Unknown
> lapw2c             000000000049B498  Unknown               Unknown  Unknown
> lapw2c             000000000049ACA8  Unknown               Unknown  Unknown
> lapw2c             00000000004BBFE2  Unknown               Unknown  Unknown
> lapw2c             0000000000478EBA  outp_                     180  outp.f
> lapw2c             0000000000464DBE  l2main_                  2125  l2main_tmp_.F
> lapw2c             0000000000473C91  MAIN__                    605  lapw2_tmp_.F
> lapw2c             000000000040411C  Unknown               Unknown  Unknown
> libc.so.6          00002AF338768B54  Unknown               Unknown  Unknown
> lapw2c             0000000000404019  Unknown               Unknown  Unknown
>
>>    stop error
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------