Re: [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

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*From: *Peter Blaha <mailto:peter.bl...@tuwien.ac.at>
*Sent: *Tuesday, March 7, 2023 3:28 PM

*To: *A Mailing list for WIEN2k users <mailto:wien@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
--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300

Email: peter.bl...@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.bl...@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

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