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scf_params.cfg
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scf_params.cfg
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# Description of the chain of self consistent solver algorithms to be used.
# Format: variable1 = value1;variable2 = value2;variable3 = value3;
# At the end of each variable, there is a semi-colon. Each method is
# described on its own line.
saving_frequency = 1 # Save every nth iteration
n_scf_methods = 2 # How many methods
scf_method1 = Mixing;alpha = 0.2;max_iter = 1000; scf_tol = 1e-6
scf_method2 = Mixing;alpha = 0.1;max_iter = 1500; scf_tol = 1e-6
# Distinct method examples (methods can be found in ScfMethod.h)
# The common parameters are max_iter = how many iterations it tries before giving up
# and the scf_tol = what is the error tolerance (for either absolute or relative error,
# either of which is smaller). Other model specific parameters are discussed briefly in README
# with references.
#scf_method = Mixing;alpha = 0.02;max_iter = 3000; scf_tol = 5e-5
#scf_method = AdaptiveMixing;alpha = 0.1;max_alpha=0.2;min_alpha=1.0e-3;max_iter = 1000; scf_tol = 1e-6;
#scf_method = BroydenGood;Jinv0=-0.1;max_iter = 800; scf_tol = 1e-6
#scf_method = BroydenBad;Jinv0=-0.3;max_iter = 50;
#scf_method = PulayPeriodic;alpha = 0.1;m = 3;p = 3;max_iter = 100;scf_tol = 1e-6;