[Pw_forum] Freezing computation during geometry optimization using BFGS

Ahmet Cicek acicek at akdeniz.edu.tr
Tue Jun 22 07:25:19 CEST 2010

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

Phone: +90-242-3102283
Fax: +90-242-3102283
e-mail: acicek at akdeniz.edu.tr
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