Adding MIXLDAU_STEP and MIXFAC_LDAU inputs to kkr_params.py

masci_tools/io/kkr_params.py

@@ -866,6 +866,11 @@ def __init__(self, **kwargs):
  'Self-consistency control: Lower limit of rms-error in potential to stop iterations.']),
  ('QBOUND_LDAU',
  [None, '%e', False, 'Self-consistency control: Lower limit of rms-error for LDA+U potential.']),
+ ('MIXLDAU_STEP',
+ [None, '%i', False, 'Self-consistency control: Number of SCF steps to complete between each LDA+U potential mixing (stepmixldau runflag/runoption should be activated).']),
+ ('MIXFAC_LDAU',
+ [None, '%f', False, 'Self-consistency control: Mixing factor for the LDAU potential.']),
+ #code options
  ('NSIMPLEMIXFIRST', [
  None, '%i', False,
  'Self-consistency control: Number of simple mixing steps to do before starting more aggressive mixing scheme (only has effect for IMIX>3).'