[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Fecher,
Gerhard [fec...@uni-mainz.de]
Gesendet: Mittwoch, 17. September 2014 18:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14
Hi Peter,
I checked, it happens after I
: Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14
Hi Peter,
I checked, it happens after I was calculating the DOS.
when I run a new scf cycle after I was calculating the DOS, the error appears
(only running x lapw2 -qtl -so and x tetra)
I checked, before the DOS there was no ghostband
Hallo Peter,
it is me again,
The following error appears when I run a spin orbit calculation (not spin
polarized, simple fcc Pt) for an old case that was already converged using
Wien2k_11 or _13:
LAPWSO END
forrtl: severe (24): end-of-file during read, unit 1001, file
Hi,
Hard to answer this, as I cannot really reproduce it.
lapw2 has got some modifications in case of SO AND the -qtl switch
(or when ghostbands appear and outp.f is called).
It could be that your case is such that you have qtl-b warnings ??
on unit 1001 the partial charges of the 1st
: Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14
Hi,
Hard to answer this, as I cannot really reproduce it.
lapw2 has got some modifications in case of SO AND the -qtl switch
(or when ghostbands appear and outp.f is called).
It could be that your case is such that you have qtl-b
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