[Wien] Spin-Orbit compatibility - problem in WIEN2k_14
Fecher, Gerhard
fecher at uni-mainz.de
Wed Sep 17 18:40:54 CEST 2014
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, however in the new scf2 file after the crash there is a ghostband announced.
If I restore the calculation (with overwriting of the files) after calculation of the DOS, then everything is fine again and the scf cycle runs smooth.
I don't remeber that I had the same problem with older Versions.
I will do some more tests if needed.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Mittwoch, 17. September 2014 14:33
An: A Mailing list for WIEN2k users
Betreff: 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 warnings ??
on unit 1001 the partial charges of the 1st atoms should be written.
unit 31 should not be used anymore.
But maybe there is a certain situation where problems can happen, but as
you said, starting with wien2k_14 from the beginning, the error cannot
be reproduced.
--------------------
Similar with your second report, since I cannot reproduce it nor know
any details, it is hard to comment on it. For sure, the format of the
case.scf file has been changed in a few places which could eventually
cause problems for certain tools.
It is for instance clear, that the "analysis" in w2web (or the
"scfmonitor" on the command line) will not work properly with "old"
scf-files.
Am 17.09.2014 10:10, schrieb 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 /home/fecher/Bands_Work/Wien2k/test/Pt_SO_aopt/031
>
> that causes
>
> error: command /home/fecher/FortranWork/Wien2k/lapw2c lapw2.def failed
>> lapw2 -c -so (09:42:41) 2.284u 0.112s 0:00.91 262.6% 0+0k 0+1032io 0pf+0w
>
> the error persists when I re-initialize (batch mode) the calculation including initso afterwards.
>
> The error does NOT appear when I start with Wien2k_14 in a new directory from scratch.
>
> the def file contains
> 231,'Pt_SO_aopt.dmftsym', 'unknown', 'formatted',0
>
> but not a unit 1001 or a file 031 ( an empty file with name 31 is created).
>
> I had a similar compatibility issue with mixer
> when I prepare a phonon calculation with Wien2k_14, it does not run with Wien2k_13
> it seems also that some files have been renamed or LUs have been changed between the versions.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Gesendet: Montag, 8. September 2014 15:12
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] WIEN2k_14
>
> Dear wien2k users,
>
> After quite some struggle a new version, WIEN2k_14.1, has been released.
>
> It contains among others:
>
> - new versions of
> lapwso mpi-version, bug fixes),
> lapw0 (major changes and fixes, new XC-specification)
> lapw5 (new STM-mode)
> nmr
> w2web interface (batch-initialization as default, updated
> scf-switches, more optional steps in various "tasks".
> and many others
> -new packages:
> wien2wannier,
> BerryPI,
> IRelast
> -many new options and features:
> run(sp)_lapw -dftd3 -min
> save_lapw (saves now by default also input files)
> init_mbj (varios parametrizations), better scf-convergence of mBJ
>
> For a more detailed list of changes see:
> http://www.wien2k.at/reg_user/updates/
>
> I strongly recommend to update.
>
> Please report any problems via the mailing list and I'll update quickly
> if I can confirm the problem.
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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