...
In ASE-mode we are currently unable to set the "K_POINTS gamma" field and "diago_david_ndim". The other two can be specified with the convergence keyword. "mixing_ndim" is "mix", and "diagonalization" is "diag", and . For example:
Code Block |
---|
convergence = {'energy':1e-6, 'mixing':0.7, 'maxsteps':100, 'mix':4, 'diag':'cg'}, |
...