[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.

-- 
V.Sokolov
Fiber Optics Research Center
Russian Academy of Sciences





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