Questions about the section Mixing in the XAS calculation
zh
vale... at gmail.com
Thu Jan 28 13:08:26 UTC 2010
1). In the manual of cp2k, it mentions that there are a couple of
optional charge mixing methods for the XAS calculations. However, from
the source code,i.e., xas_tp_scf.F, it is found that only the
"DIRECT_P_MIXING" is indeed supported, as shown in followings
....
421 IF (scf_env%mixing_method.EQ.direct_mixing_nr) THEN
422 CALL scf_env_density_mixing(scf_env%p_mix_new,&
423 scf_env,scf_env%iter_delta,&
424 qs_env=qs_env,diis=diis_step, error=error)
425 ENDIF
........
Once the other mixing method (e.g., BROYDEN_MIXING, PULAY_MIXING) is
chosen in the self-consistent calculation of the ground state, the
self-consistent calculation for the excited state (e.g., DSCF, TP_HH
calculations) will stop in the first iteration step. This is observed
in my test calculations. I want to confirm whether the above thing is
true or not.
2). If it is true, i.e., only the "DIRECT_P_MIXING" is indeed
supported for the self-consistent calculation of excited state for XAS
spectrum, how can we modify the source code to enable other mixing
methods for XAS calculations? Is it easy do such thing? Actually,
these charge mixing methods are already implemented in
"qs_gspace_mixing.F". Wish someone give me some hints.
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