Error resolved. Though over your replies and error was traced to use of "-min" switch in lattice optimization template for structure file for which the :FGL on all the atoms was already minimized.
Thanks, A. Kumar On Tue, Mar 30, 2021 at 5:34 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > The error says exactly what the problem is: > > Your structure does not have a free parameter and cannot be relaxed. > > Try it with another example, e.g. TiO2 or a surface, ... > > > Am 3/30/21 um 1:36 PM schrieb Ashwani Kumar: > > Hi, > > I have recently re-installed wien2k (for latest version) on my > > workstation with ubuntu 18.04 OS. Everything works fine except for > > pairhess program. I then cross checked with TiC example also. Case.inm > > file is not getting created by pairhess. Error file shows message " > > 'PairHe' - Error, structure does not appear to have variable positions! > > " I browsed mailing list and found one thread related to this error. > > https://wien.zeus.theochem.tuwien.ac.narkive.com/XGUxEuMP/pairhess-error > > < > https://wien.zeus.theochem.tuwien.ac.narkive.com/XGUxEuMP/pairhess-error> > > > > i even tried "x pairhess -copy" but no use. Above thread discuss > > installation related issues. I have checked compile messages and > > everything fine there. Please help me understand where the problem lies > > and how to resolve it. WIEN2K options, compiler linker setting file is > > attached for reference (i have installed libopenblas package from > > https://sourceforge.net/projects/openblas/ > > <https://sourceforge.net/projects/openblas/>) > > > > Thanks, > > A. Kumar > > > > _______________________________________________ > > 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 > > > > -- > Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at > _______________________________________________ > 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 >
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