- Jul 21, 2022
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Philipp Rüssmann authored
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- Jan 18, 2021
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Philipp Rüssmann authored
Release 3.5 Closes #124 See merge request kkr/jukkr!4
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Jan 13, 2021
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Philipp Rüssmann authored
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- Dec 17, 2020
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Philipp Rüssmann authored
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- Dec 11, 2020
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Philipp Rüssmann authored
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- Nov 30, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Nov 26, 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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- Nov 18, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Nov 17, 2020
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Philipp Rüssmann authored
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- Nov 10, 2020
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Philipp Rüssmann authored
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- Nov 03, 2020
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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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)
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- Oct 30, 2020
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Philipp Rüssmann authored
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- Oct 23, 2020
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Manuel Dias authored
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Manuel Dias authored
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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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