[CPMD-list] Segmentation violation

[Ari P Seitsonen]

Dear Frédéric,

  Please change the line 101 in 'k_odiis.F' from

              CALL AZZERO(NKPNT,GAMMA)
to
              CALL AZZERO(GAMMA,NKPNT)

As you see, it's a slight bug in the code... ;)

    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), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Mon, 3 May 2004, BOUYER Fr?d?ric 153746 wrote:

> Hello Everybody,
> 
> One of my job is always existing and the computer generates the following
> lines :
> 
> _________________________________________________________________
> 
> 
> ****  90 Fatal exception PROG=azzero ELN=27(40005ad18)
>  SIGSEGV: Segmentation violation
>                  Called from k_odiis ELN=101(40046f9dc)
>                  Called from k_forces ELN=321(400477b18)
>                  Called from k_updwf ELN=53(40046a0bc)
>                  Called from rgmopt ELN=575(40049122c)
>                  Called from gmopts ELN=162(4004874a8)
>                  Called from cpmd ELN=126(4000018d0)
>                  Called from cpmd_stuttgart ELN=3(400000a10)
> 
> ________________________________________________________________
> 
> This is a job running on a NEC, with KPOINTS, and the SCF procedure is
> sometimes reseting (ODIIS ...).
> 
> Many thanks to have a look at that and tell me what is wrong.
> 
> Best regards,
> 
> Frédéric
> 
> PS: Could anyone tell me where to find if one functional is spin polarized
> or not. Many thanks too.
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>