[Pw_forum] Freezing computation during geometry optimization using BFGS

Stefano Baroni baroni at sissa.it
Tue Jun 22 07:28:08 CEST 2010

how can anybody, without knowing what the system is, what the input is, what the output is?

On Jun 22, 2010, at 7:25 AM, Ahmet Cicek wrote:

> Dear all,
> I am carrying out geometry optimization on 6H-SiC slabs comprising 12 or 24 atoms using BFGS algorithm. However, computations freeze at some point for either LDA or GGA without any error. Since the computations freeze at the same iteration when restarted from the same configuration, I think I have a problem related to my input but not to network connection. Could anyone help me resolve this issue?
> Thank you very much,
> Ahmet Cicek
> Department of Physics
> Faculty of Arts and Sciences
> Akdeniz University
> Campus, 07058
> Antalya/Turkey
> Phone: +90-242-3102283
> Fax: +90-242-3102283
> e-mail: acicek at akdeniz.edu.tr
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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