[CPMD-list] &BASIS PSEUDO AO format for Pt(18e)

[Oleg Yazyev]

Dear Alex and Eung-Gun,


OY>> Dear Eung-Gun,
OY>> 
OY>> In CPMD pseudopotential file format one can specify only one pseudo
OY>> wavefunction per angular momentum value (as far as I know). You can


AK> indeed, for troullier-martins pseudopotential generation only the lowest
AK> state for each l is considered. if i understood the pseudopotential
AK> generation process correctly, your pseudowavefunctions have to be 
AK> nodeless and orthogonal. this is only doable for the lowest state. thus
AK> higher states with the same l have to be empty. so there is no matching
AK> pseudowavefunction to project on.


This is true concerning the construction of Troullier-Martins' pseudos
but not in general. Thus in the TM case the quality of higher states
of pseudo atom (comparing to the corresponding states of all-electron
atom) is under doubt. However some other schemes are able to
take into account more then 1 state per l, e.g. Goerdecker-Teter-Hutter
scheme.
Nevertheless, one need to figure out how to feed these states into
CPMD code and how useful can be information obtained from this
projection.

OY>> check it in the &WAVEFUNCTION section of pseudopotential file where
OY>> the first column corresponds to the radial coordinate r and the other
OY>> columns correspond to r*phi(r) for l=0,1,...
OY>> Thus I can guess that in your pseudopotential with semicore states
OY>> only the wavefunction for 5s state is given. At least you can try
OY>> at the beginning just
OY>> 
OY>> &BASIS
OY>> PSEUDO AO 3
OY>> 0 1 2
OY>> &END



-- 
Best regards,
 Oleg


______________________________________________________
Oleg Yazyev
Ecole Polytechnique Fédérale de Lausanne (EPFL)
Institut des Sciences et Ingénierie Chimiques
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
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