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. > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- A non-text attachment was scrubbed... Name: input.f90 Type: text/x-fortran Size: 50151 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140908/2874e998/attachment.bin
