[CPMD-list] Lanthanides

[HW Sheng]

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