[Pw_forum] Freezing computation during geometry optimization using BFGS
acicek at akdeniz.edu.tr
Tue Jun 22 07:25:19 CEST 2010
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,
Department of Physics
Faculty of Arts and Sciences
e-mail: acicek at akdeniz.edu.tr
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