[Pw_forum] QE 5.1: "error in DGETRF" restarting vc-relax calculation

V.Sokolov vence.s at gmail.com
Sat Sep 6 20:04:30 CEST 2014

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.

Fiber Optics Research Center
Russian Academy of Sciences

More information about the users mailing list