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

[Axel Kohlmeyer]

On Wed, 30 Mar 2005, Oleg Yazyev wrote:


hi!

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

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

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

that is one choice. one alternative would be to project on the
minimal slater basis included in cpmd, e.g. by not specifying
a &BASIS section at all or using SKIP instead of PSEUDO AO...
if you have other atoms in your system. hard to tell how useful
this is, but then again, projecting a wavefunction in a plane 
wave basis on a local basis set has always to be taken with 
a (large) grain of salt.

have a look at the manual for other options.

best regards,
	axel.

OY> 
OY> EGK> Dear List Subscribers,
OY> 
OY> EGK> I am trying to project wavefunctions onto the pseudo AOs of platinum.  When an
OY> EGK> element has more than one 's' function as in my 18e pseudo (5s5p5d6s), what
OY> EGK> would be a proper way to specify them in the &BASIS section?  I tried the
OY> EGK> following and a couple of other variations but was not in luck:
OY> 
OY> EGK>    &BASIS
OY> EGK>      PSEUDO AO 4
OY> EGK>      0 1 2 0
OY> EGK>    &END
OY> 
OY> EGK> Thanks very much for reading.
OY> 
OY> EGK> EG Kim
OY> EGK> _______________________________________________
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OY> EGK> CPMD-list at cpmd.org
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OY> 
OY> 
OY> 
OY> 

-- 

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Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.