[CPMD-list] LSD/KPOINTS and Fermi energy/FEMD

[Ari P Seitsonen]

Dear Eung-Gun Kim,

  1) I don't manage to reproduce your problem, could you please send us at 
least the output with the complete error message, or better, the input and 
the pseudo potentials.

  2) Look for a line like
 CHEMICAL POTENTIAL =                             2.4181249998 EV
when the Kohn-Sham eigenvalues are printed out.

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit[e4]t Z[fc]rich (UniZh)
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On Mon, 3 May 2004, Eung-Gun Kim wrote:

> Dear CPMD List Subscribers,
> 
> While running calculations on an organic crystal and a metal slab with
> CPMD-3.7.2, I have encountered the following two problems:
> 
>   1) When I combine LSD with KPOINTS, the program stops with memory-related
> errors such as "PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (DFNL)
> [PROC=   0] p0_24396:  p4_error: : 999".  Reducing the system size doesn't help.
> 
>   2) How do you obtain the Fermi energy from a FEMD calculation?
> 
> Thank you very much for reading.
> 
> Regards,
> 
> E Kim
> 
> 
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