[CPMD-list] Lanthanides

[Juerg Hutter]

Hi

you are right. The derivatives of f spherical harmonics
needed in the calculation of the stress tensor are not
implemented in CPMD. You can still perform normal
CP simulations with pseudopotentials having f nonlocal
components.

regards

Juerg

PS: It's not very difficult to extend the routine dylmr
    to include f functions.

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 5 Jun 2002, HW Sheng wrote:

> Hi, all;
> 
> In an early dialogue between Juerg Hutter and Gabriele balducci (May, 2), I
> noticed that the limitation of Vanderbilt type pseudopotential to handle
> lanthanides in CPMD.  I then chose Stefan-Godecker type pp to work on f
> electrons, specifically, lanthanum. It turned out that there is no problem
> running Wavefunction Optimization, etc. But  when I switched to Molecular
> Dynamics employing Parrinello-Rahman algorithm (NPT), it prompted that
> "PROGRAM STOPS IN SUBROUTINE DYLMR | L NOT PROGRAMMED".  After checking the
> source code, I found there is some problem in putbet.f, where the BETAA
> array is derived.
> 
> So, CPMD can not handle f electrons after all. am I correct about this?
> 
> Thanks,
> 
> Howard Sheng
> 
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