[CPMD-list] about POPULATION ANALYSIS

[Xiandong Liu]

Dear CPMD users,
  I want to do POPULATION ANALYSIS with a silicate material. I am
using the following psps:
 O_MT_BLYP.psp
 H_MT_BLYP.psp
 Si_MT_BLYP.psp
 Al_MT_GIA_BLYP.psp
 Fe_MT_BLYP_NLCC.psp
.
Since CPMD has two methods, i.e. MULLIKEN and DAVIDSON, which one is
better for my system ?
Furthermore, in &BASIS section, does PSEUDO AO mean the
pseudo-wavefunctions used in calculation ?

In my understanding, when I use the following set for Al,
*Al_MT_GIA_BLYP.psp KLEINMAN-BYLANDER
 LMAX=D LOC=0
Then I should set the PSEUDO AO as
PSEUDO AO 3
 0 1 2
when I use the following for oxygen,
*O_MT_BLYP.psp KLEINMAN-BYLANDER
 LMAX=P
Then I should set it as
PSEUDO AO 2
 0 1

Is this right ?

Thanks for your suggestions.


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Xiandong