[Wien] SEVERE BUG in WIEN2k_23.1

[Peter Blaha]

Thank you very much for the report.

The updated   param.inc file was missing.

Please copy the attached file into SRC_cif2struct.

A new version of tar files is on the server.

Best regards
Peter Blaha

Am 08.03.2023 um 23:34 schrieb Yun Yiu:
> Hi Dr. Blaha
> 
> There is a compilation error in SRC_cif2struct in wien2k_23.2.
> 
> Y. M. Yiu
> 
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for 
> Windows 10
> 
> *From: *Peter Blaha <mailto:peter.blaha at tuwien.ac.at>
> *Sent: *Tuesday, March 7, 2023 3:28 PM
> *To: *A Mailing list for WIEN2k users 
> <mailto:wien at zeus.theochem.tuwien.ac.at>
> *Subject: *[Wien] SEVERE BUG in WIEN2k_23.1
> 
> Dear wien2k users,
> 
> Unfortunately I found a severe bug in lapw1 which was introduced in
> version 23.1. It concerns ONLY cubic cases (positive IATNR in
> case.struct). The results for cubic crystals with 23.1 are completely
> unreliable (small or large inaccuracies, thus hard to detect).
> 
> Non-cubic cases (negative IATNR) are not affected.
> 
> I've release a new version 23.2 and upgrading is more or less mandatory.
> 
> (Alternatively you can also download the new SRC_lapw1.tar.gz file and
> use the upgrade option inside siteconfig, but then you miss a few new
> features, see update section on www.wien2k.at) <http://www.wien2k.at)>
> 
> Sorry for the inconvenience,
> 
> Peter Blaha
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at 
> <http://www.wien2k.at>
> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> -------------------------------------------------------------------------
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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      parameter (mxsym=192,mxcen=8)
      common/comsgt/  iga(530),ipga(530),idla(530),itxta(530), &
                      grupaa(530)
      common/cellc/   Cell(6)
      common/symm/  ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
                    s6(6,mxsym),vt6(6,mxcen),centr,latt,ngrupa, &
                    CrSystem,Monoclinic,BratSym(mxsym), &
                    ndim,ndimi,ndimq,ndimq1,ShiftSg(6), &
                    lattice,grupa,symmc(6,mxsym),smbx,smbc
      common/units/ dta,out,FormA1,FormA80,Cislo
      character*30 itxta,grupa
      character*15 cislo,symmc
      character*8  grupaa,smbc
      character*7  FormA1
      character*5  FormA80
      character*4  lattice
      character*1  smbx(3)
      integer dta,out,CrSystem
      logical NcSym