You have done the right thing and removed the call to these subroutines, which work only for LDA+U, but not for EECE.
Alternatively (and simpler) would have been, to remove the case.inorb file (as this is rewritten anyway by runeece all the time) and move case.vorbup/dn files temporarily to a different name. Please note, however, that when the number of inequivalent atoms/ multiplicities have changed, you have to adapt case.vorbup/dn and in particular case.ineece manually. On 01/08/2013 10:06 AM, Francisco Garcia wrote: > Dear Prof. Blaha, > > There seems to be a bug in WIEN2k 12 when I try to run an SO > calculation after first running an EECE calculation on Hematite. > Basically this is the problem: > > Step 1---->run a usual DFT (non-SO) calculation [runsp_lapw ?i 100 ?ec > 0.00001 ?cc 0.0001] > Step 2----->continue step 1 with a EECE calculation (25% HYBR) > [runsp_lapw ?i 100 ?ec 0.00001 ?cc 0.0001 -eece] > Step 3----->initso_lapw with the intent of continuing step 2 with SO > correction [runsp_lapw ?i 100 ?ec 0.00001 ?cc 0.0001 ?eece -so] > > The problem is that initso_lapw in step 3 gives an error when symmetso > is called. Apparently, the problem arises from the routines inorbch > and vorbch called in lines 421 and 422 in symso.f in SRC_symmetso. > > inorbch.f reads in case.inorb (unit 31) commencing from lines 17--31. > However, there is a problem reading line 25. Similarly, vorbch.f reads > case.vorbdn (unit 32) and case.vorbup (unit 33) from lines 18-29 but > there is a problem reading line 22. > > It appears that both subroutines try to read U and J (akin to a DFT+U > input) but only U (or perhaps only J) is present in the input file. > Upon commenting out inorbch and vorbch in symso.f (lines 421, 422) > and recompiling, the problem goes away and symmetso runs fine during > the SO initialization but I want to be certain that it this was done > right. > > I was wondering if you could look into the matter and suggest a > potential patch which could be used to temporarily alleviate this > problem. > > Thanks! > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- 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/ --------------------------------------------------------------------------
