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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html