Add control parameters for spin mixing of imp code to kkrparams

masci_tools/io/kkr_params.py

@@ -18,7 +18,7 @@
 __copyright__ = ('Copyright (c), 2017, Forschungszentrum Jülich GmbH,'
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '1.8.13'
+__version__ = '1.8.14'
 __contributors__ = 'Philipp Rüßmann'
 
 # This defines the default parameters for KKR used in the aiida plugin:
@@ -870,6 +870,15 @@ def __init__(self, **kwargs):
  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).'
  ]),
+ ('MIXFAC', [None, '%f', False, 'Self-consistency control: Linear mixing parameter Set to 0. if [NPOL]=0']),
+ ('IMIXSPIN', [
+ None, '%f', False,
+ 'Self-consistency control: Linear mixing scheme for magnetic moments, 0 (derfault value) means straight mixing, 1 means Broyden mixing.'
+ ]),
+ ('SPINMIXFAC', [
+ None, '%f', False,
+ 'Self-consistency control: Mixing factor used for the magnetic moments, defaults to 1.'
+ ]),
  ('TOL_ALAT_CHECK',
  [None, '%e', False, 'Consistency check: tolerance for alat comparison (defaults to 1e-12 if not set).']),
  #code options