Dear Dr. Ricca This occurs because some variables for the tetrahedron method are deallocated before the final SCF calculation (and it is not allocated after that). I attached the patch to fix this bug. Please apply this as $ patch -p1 < tetra.diff
Best regards, Mitsuaki Kawamura -- ------------------------------------------------------ Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : [email protected] ------------------------------------------------------ From: [email protected] [mailto:[email protected]] On Behalf Of [email protected] Sent: Tuesday, October 17, 2017 6:04 PM To: [email protected] Subject: [Pw_forum] tetrahedra and vc-relax 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 both tetrahedra and tetrahedra_opt, but I have the same issue. The problem is not there if I do a "relax" calculation. Please find attached, the input and output of an example. Thanks in advance! Regards, Chiara Ricca --- Postdoctoral fellow University of Bern
tetra.diff
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