[CPMD-list] (no subject)

[Juerg Hutter]

On Thu, 2 May 2002, gabriele balducci wrote:

> Dear all,
> 
> I'm quite new to this list and to QM calculations in general, so
> apologies if my question has an obvious answer.
> 
> I'd like to study the CeO_2 system and have generated ultrasoft pseudo
> potentials for cerium and oxygen using Vanderbilt's code. However,
> from the CPMD (v.3.5) manual, I seem to understand that the maximum
> admissible L value is 2 (LMAX=D, p.38 of the manual). On the other
> hand, cerium has partially occupied 4f orbitals: have I to conclude
> that CPMD cannot handle lanthanides?

There is a limit to s, p, and d states for Vanderbilt PP in CPMD.
The reason is that the Clebsch-Gordon coefficients are only programmed
up to d-d (see aainit.F).
Another restriction is that all angular momenta channels have to have
the same number of projectors.

In addition there seem to be problems with the current version when
used with VDB PP. Several people work on this problem and also on
the interface to the newest version of Vanderbilts atomic code.



> 
> Also, what is the meaning of the sentence on p. 39 of the manual:
> "Note: Also for Vanderbilt and Goedecker pseudopotentials this line
> has to be in a valid format, but the actual values are not used". Does
> this mean that Vanderbilt's PP bypass the LMAX limitation?
> 

For these PP the values used in the code are provided by the PP file
not the input file. Still, the line in the input file has to have
a valid format in order that the input parser does not fail.


Juerg

> 
> I thank you very much in advance for any hint
> 
> Ciao
> ===========================================================================
> Gabriele Balducci                  tel    I-040-6763957
> Dipartimento di Scienze Chimiche   fax    I-040-6763903
> Via L. Giorgieri 1                 e-mail balducci at univ.trieste.it
> I-34127 TRIESTE
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