Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14

2014-09-20 Thread Peter Blaha
[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

2014-09-18 Thread Fecher, Gerhard
: 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

[Wien] Spin-Orbit compatibility - problem in WIEN2k_14

2014-09-17 Thread Fecher, Gerhard
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

Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14

2014-09-17 Thread Peter Blaha
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

2014-09-17 Thread Fecher, Gerhard
: 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