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

[Oleg Yazyev]

Dear Eung-Gun,

In CPMD pseudopotential file format one can specify only one pseudo
wavefunction per angular momentum value (as far as I know). You can
check it in the &WAVEFUNCTION section of pseudopotential file where
the first column corresponds to the radial coordinate r and the other
columns correspond to r*phi(r) for l=0,1,...
Thus I can guess that in your pseudopotential with semicore states
only the wavefunction for 5s state is given. At least you can try
at the beginning just

&BASIS
PSEUDO AO 3
0 1 2
&END

EGK> Dear List Subscribers,

EGK> I am trying to project wavefunctions onto the pseudo AOs of platinum.  When an
EGK> element has more than one 's' function as in my 18e pseudo (5s5p5d6s), what
EGK> would be a proper way to specify them in the &BASIS section?  I tried the
EGK> following and a couple of other variations but was not in luck:

EGK>    &BASIS
EGK>      PSEUDO AO 4
EGK>      0 1 2 0
EGK>    &END

EGK> Thanks very much for reading.

EGK> EG Kim
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-- 
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
_______________________________________________________