MixField

MixField

Section SCF::Mixing
Type integer

Selects what should be mixed during the SCF cycle. Note that currently the exact-exchange part of hybrid functionals is not mixed at all, which would require wavefunction-mixing, not yet implemented. This may lead to instabilities in the SCF cycle, so starting from a converged LDA/GGA calculation is recommended for hybrid functionals. The default depends on the TheoryLevel and the exchange-correlation potential used. This is not used in case of imaginary-time evolution.

Options:

• none:
  No mixing is done. This is the default for independent particles.
  
• potential:
  The Kohn-Sham potential is mixed. This is the default for other cases.
  
• density:
  Mix the density.
  
• states:
  (Experimental) Mix the states. In this case, the mixing is always linear.
  

 call parse_variable(namespace, 'MixField', mixdefault, scf%mix_field)