Dear Lorenzo, Both the SVN (rev. 11155) version and the 5.1 one with your input.f90 file work fine. Many thanks for the prompt fix.
-- Vyacheslav Sokolov Fiber Optics Research Center Russian Academy of Sciences > Dear V, > there is indeed a bug, I think I have fixed it in the SVN version. If > you just want a quick work-around, replace PW/src/input.f90 with the > file attached and recompile. > > I have only done very basic testing on this fix, so please come back > to us if you find any strange behaviour. > > best regards and thank you for reporting > > > On 09/06/2014 08:04 PM, V.Sokolov wrote: >> Dear Quantum Espresso developers and users, >> >> There is a problem with QE 5.1. >> If I try to restart vc-relax cell and atomic positions optimization, >> pw.x (QE 5.1) terminates with the following message: >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> Error in routine invmat (1): >> error in DGETRF >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> >> The same task is restarted without problems in QE 5.0.3. >> >> As far as I can understand, the error occurs in >> CALL invmat (3, rot, overlap, value) >> (sym_base.f90, line 240) since all elements of the rot(3,3) array are >> zero. >> >> >> Help please... >> Thank you in advance. >> > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
