[Wien] Problem with clmextrapol_lapw / clmaddsub in spin polarized SO cases

[Fecher, Gerhard]

This issue probably appeared already in older versions, here I found it with the latest 17.1

When trying to use clmextrapol_lapw in a optimize job for a spin polarized case with SO, it fails.
(note using dstart up/dn instead of clmextrapol works without problems)

I used Fe as simple test case (all other things are running fine, including optimisation for non-spinpolarised, non-spinpolarised with SO, and spin polarized non-SO cases)
(quantisation tested along 001 and 111)

the optimisation job crashed with:
...
DSTART ENDS
0.288u 0.005s 0:00.29 96.5%	0+0k 0+248io 0pf+0w
forrtl: severe (24): end-of-file during read, unit 12, file /home/fecher/Bands_Work/Wien2k/test/test/old.clmsum
Image              PC                Routine            Line        Source             
clmaddsub          000000000040B453  Unknown               Unknown  Unknown
clmaddsub          000000000042762A  Unknown               Unknown  Unknown
clmaddsub          0000000000403DC0  MAIN__                    224  clmaddsub.f
clmaddsub          0000000000402B1E  Unknown               Unknown  Unknown
libc-2.22.so       00002B2A534006E5  __libc_start_main     Unknown  Unknown
clmaddsub          0000000000402A29  Unknown               Unknown  Unknown
0.000u 0.004s 0:00.00 0.0%	0+0k 0+168io 0pf+0w
error: command   /home/fecher/FortranWork/Wien2k/clmaddsub clmaddsub.def   failed
clmextrapol_lapw has generated a new test.clmsum
...
and similar for up/dn

it seems clmextrapol has problems with the clm files produced by the -so switch

If using a converged case, it appears already at the beginning
if using everything from scratch (clm from dstart directly after initialisation) it appears when optimize job is starting the 2nd structure (as expected, indeed)



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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Dienstag, 4. Juli 2017 13:59
An: A Mailing list for WIEN2k users
Betreff: [Wien] wien2k 17.1

Dear wien2k users,

A new version of wien2k has been released and is available for download.

Wien2k_17.1 contains all known bug fixes and in addition several new
features and enhancements (see http://www.wien2k.at/reg_user/updates).

In particular there is a new non-local van der Waals module and a new
version of the mixer.

Best regards
--

                                       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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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