Re: [Pw_forum] tetrahedra and vc-relax

2017-10-19 Thread chiara.ricca
Dear Dr. Kawamura thanks a lot for the patch. Dear Giuseppe, after discussion of our collaborators with Paolo Giannozzi and Stefano De Gironcoli, we learned that it is possible in QE v 6.1 to use tetrahedra for relax and vc-relax calculations for insulators/semiconductors, especially using

[Pw_forum] tetrahedra and vc-relax

2017-10-17 Thread chiara.ricca
Dear all, I'm trying to perform a "vc-relax" calculation using the tetrahedron method with QE v 6.1. The calculation stops after having printed the final geometry, during the final scf step. It does not write any error and the scheduler only reports a segmentation fault. I have tried with bot