[CPMD-list] [Fwd: segmentation fault]

[Juerg Hutter]

Hi

there is one problem with your input file. You pseudopotential
is of semi-local form and you have to specify the type of
calculation you want (KLEINMAN-BYLANDER or GAUSS-HERMITE)

Now your input

*SI_SGS
   LMAX=P

defaults are (unfortunately) GAUSS-HERMITE with 0
integration points, which doesn't make sense.
The 0 points may cause problems on your system.
The way you really want to do this calculation is with

*SI_SGS KLEINMAN-BYLANDER
   LMAX=P    (or LMAX=D)

However, this might not cause your core dump, but it is
still something you should change.

Juerg


----------------------------------------------------------
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 Thu, 4 Dec 2003, sushil auluck wrote:

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