Re: [SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie

[Marcos Verissimo Alves]

Dahbia,

I had the same problem by the beginning of the week - see the emails of
this Tuesday, in which Emilio Artacho gave me a hint as to what the
problem could be. Looks like that if your orbitals are too extended, you
could have orthogonality problems and this crash appears. Looking at your
input file, I see that you have placed 25 meV for your EnergyShift, which
would give you quite delocalized orbitals, indeed. So my suggestion is
that you try to use a (rather) larger EnergyShift. Try 200 meV and see if
the error is still there - if the error disappears, please let us know.

Cheers,

Marcos



Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Dahbia Ammi
 Hi,

 Thank you for this response.
 I have attached the input file .fdf and the output
 file .out.

 Thanks in advance
 Dahbia


 Adresse en Algérie:

 Melle: Dahbia AMMI
 Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud
 Mammeri, Tizi-OUzou, 15000, Algérie.


   
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-- 
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
Université Catholique de Louvain
1 Place Croix du Sud, B-1348
Louvain-la-Neuve
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Re: [SIESTA-L] RE : Re: [SIESTA-L] equilibrium geometrie

[N H]

An stupid question ... are u sure that its not a problem of your queue
system?! ... because tehre is a message stating that your jog was
killed after reaching the LSF run time limit ...

On Thu, Feb 21, 2008 at 2:52 PM, N H [EMAIL PROTECTED] wrote:
 Dear Dahbia ...

  Looks like you dont have enough memory to do this caculation ... just
  check tha last lines of your output file. I dont know your system, but
  i've tested your input file on my machines and i have find no problems
  ...dont know why u have specified 138 MB ... but my calculations here
  has asked for 139 ...

  Dont know if I could help

  Sorry



  On Thu, Feb 21, 2008 at 2:18 PM, Dahbia Ammi [EMAIL PROTECTED] wrote:
   Hi,
  
Thank you for this response.
I have attached the input file .fdf and the output
file .out.
  
  
  
Thanks in advance
Dahbia
  
  
Adresse en Algérie:
  
Melle: Dahbia AMMI
Laboratoire de Physique et Chimie Quantique (LPCQ), Université Mouloud 
 Mammeri, Tizi-OUzou, 15000, Algérie.
  
  
 
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