- Oct 23, 2020
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- Oct 22, 2020
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Philipp Rüssmann authored
This introduces the following options to the KKRhost code: * NSIMPLEMIXFIRST= integer: number of simple mixing steps that are done before Broyden or Anderson mixing starts * SPINMIXQBOUND= real: threshold of the rms of the nonco angles (in degrees) that is used to fix the directions if the angles change less than this value * <use_boyden_spinmix>= boolean: activate broyden mixing for noncollinear angles * <write_angles_alliter>= boolean: activate writeout of the nonco angles for all iterations in a new file The following parameter control the new broyden mixing for the nonco angles: * SPINMIXALPHA= real: mixing parameter use in the Broyden spinmixing * SPINMIXNSIMPLE= integer: number of simple mixing steps before Broyden spin mixing starts * SPINMIXMEMLEN= integer: number of iterations that are remembered in the Broyden mixing
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Oct 21, 2020
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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
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- Oct 20, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Oct 08, 2020
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Manuel Dias authored
Bug fix: corrected calculation of spherical angles from the spin moment vectors for the cases theta=0 and pi
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- Oct 07, 2020
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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
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- Sep 22, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
Take kkrparser_functions.py from masci-tools, commit 2df8019
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- Sep 21, 2020
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Manuel Dias authored
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- Jul 24, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Apr 27, 2020
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Philipp Rüssmann authored
Otherwise from 50x50x50 k mesh on the NofKs number exceeds the field width
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Philipp Rüssmann authored
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- Apr 24, 2020
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Philipp Rüssmann authored
force at least two iterations for LDA+U (otherwise initial step will stop if starting potential is converged)
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Philipp Rüssmann authored
- fix initialization of gfint - implement QBOUND_LDAU to control how well LDAU potential should be converged
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- Apr 23, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Mar 31, 2020
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Philipp Rüssmann authored
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- Mar 26, 2020
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Philipp Rüssmann authored
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- Mar 19, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Mar 09, 2020
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Philipp Rüssmann authored
replaces cutoff compared to qbound
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- Oct 21, 2019
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Philipp Rüssmann authored
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- Oct 15, 2019
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Oct 10, 2019
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Philipp Rüssmann authored
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Philipp Rüssmann authored
Add EFSET option for voronoi which sets Fermi level to disired value and shifts core states accordingly
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- Sep 04, 2019
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Aug 30, 2019
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Aug 19, 2019
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Philipp Rüssmann authored
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- Aug 14, 2019
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Philipp Rüssmann authored
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