The link you cite is not relevant to your case in my opinion. Check that your input makes sense: funny errors like this are sometimes a consequence of a bad input, with too close atoms
Paolo On Wed, Sep 27, 2017 at 4:43 PM, Amar Singh <amarsingh122...@rediffmail.com> wrote: > Hi Friends, > I am trying to use pw.x (and pw.exe before) for a structure > optimization. Initially I was using QE5.3 on windows 10 and was > encountering "Error in routine Invmat (1) : error in DGETRF" error. I found > on forum (http://qe-forge.org/pipermail/pw_forum/2014- > September/105120.html) that the bug problem is in QE5.1. Now I am using > QE6.1 via Ubuntu, but surprisingly getting the same error. Will appreciate > any help in this regard. > thanks > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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