[Wien] Spin-Orbit compatibility - problem in WIEN2k_14

[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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