- Jan 21, 2021
-
-
Manuel Dias authored
-
- Jan 18, 2021
-
-
Philipp Rüssmann authored
-
- Jan 13, 2021
-
-
Philipp Rüssmann authored
-
- Dec 17, 2020
-
-
Philipp Rüssmann authored
-
- Nov 30, 2020
-
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
- Nov 26, 2020
-
-
Philipp Rüssmann authored
-
- Nov 18, 2020
-
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
- Nov 17, 2020
-
-
Philipp Rüssmann authored
-
- Nov 13, 2020
-
-
Philipp Rüssmann authored
-
- Nov 12, 2020
-
-
- Nov 10, 2020
-
-
Philipp Rüssmann authored
-
- Nov 03, 2020
-
-
Philipp Rüssmann authored
Now: - <set_cheby_nosoc>= T sets SOCSCL=0 but uses coupled spin channels (e.g. for noncollinear calculations without SOC) - <decouple_spins_cheby>= T assumes that spin channels can be decoupled (collinear, without SOC)
-
- Oct 30, 2020
-
-
Philipp Rüssmann authored
-
- Oct 23, 2020
-
-
-
Philipp Rüssmann authored
-
Manuel Dias authored
-
-
- Oct 22, 2020
-
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
- Oct 21, 2020
-
-
Philipp Rüssmann authored
- NSIMPLEMIXFIRST>0 activates simple mixing for the first NSIMPLEMIXFIRST if IMIX>3 - SPINMIXQBOUND is the spin mixing threshold after which all angles are assumed to be converged and will be fixed
-
- Oct 20, 2020
-
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
- Oct 08, 2020
-
-
Manuel Dias authored
Bug fix: corrected calculation of spherical angles from the spin moment vectors for the cases theta=0 and pi
-
- Oct 07, 2020
-
-
Manuel Dias authored
Changes involving read_angles: -- wunfiles: sets theta, phi and fixdir in t_params, new override with fix_nonco_angles, broadcasts values -- main1a, main1b, main1c, writekkrflex: replaced call to read_angles with assignment from t_params Changes involving fix_nonco_angles: -- wunfiles: used to override fixdir -- rhovalnew: now uses fixdir to decide if the local frame has to be corrected, new angles always computed -- main1c: decides on nonco_angle_out.dat, now always write information on new angles
-
- Sep 21, 2020
-
-
Manuel Dias authored
-
- Jul 24, 2020
-
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
- Apr 27, 2020
-
-
Philipp Rüssmann authored
Otherwise from 50x50x50 k mesh on the NofKs number exceeds the field width
-
Philipp Rüssmann authored
-
- Apr 24, 2020
-
-
Philipp Rüssmann authored
force at least two iterations for LDA+U (otherwise initial step will stop if starting potential is converged)
-
Philipp Rüssmann authored
- fix initialization of gfint - implement QBOUND_LDAU to control how well LDAU potential should be converged
-
- Apr 23, 2020
-
-
Philipp Rüssmann authored
-
Philipp Rüssmann authored
-
- Mar 31, 2020
-
-
Philipp Rüssmann authored
-