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@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: [email protected]
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