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Official mirror of Quantum ESPRESSO

Home Page: www.quantum-espresso.org

License: GNU General Public License v2.0

Makefile 0.48% C++ 0.16% Fortran 63.12% C 3.97% Shell 3.78% TeX 1.25% Python 0.60% Objective-C 0.11% OpenEdge ABL 0.10% Tcl 2.36% Batchfile 0.01% HTML 0.01% Emacs Lisp 0.01% Roff 9.41% Gnuplot 8.93% PostScript 5.61% Awk 0.01% Forth 0.01% Java 0.10% SourcePawn 0.01%

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[qe_official_copy_sirius] Crash in reset_starting_magnetization for magnetic systems

An SCF calculation crashes at the beginning with the following error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (35):
     eigenvectors failed to converge
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The crash happens with magnetic systems (collinear or not), with the following SIRIUS flags:

logical :: use_sirius_radial_integration_beta = .false.
logical :: use_sirius_beta_projectors         = .false.
logical :: use_sirius_q_operator              = .false.
logical :: use_sirius_ks_solver               = .true.
logical :: use_sirius_density                 = .true.
logical :: use_sirius_density_matrix          = .false.
! initialize G-vectors once or at eeach step of ionic relaxation
logical :: init_gvec_once                     = .false.

If the line calling reset_starting_magnetization is commented out of run_pwscf (main_loop), the crash does not happen.

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