[Pw_forum] need help to read output
shruba at gmail.com
shruba at gmail.com
Fri Jun 1 06:31:08 CEST 2007
Hi all,
I need some help regarding reading output file (I used vc-relax
including ensemble DFT- [i am using that for geometry optimization not md
calculation] option implemented in cp code in espresso-3.2).
Is there any keyword or option by which I can read the energy of each
iteration in order to check the convergence.
Thanks in advance.
shruba gangopadhyay
Graduate Student
Department of Chemistry
Nanoscience Technology center
University of Central Florida
Orlando, Fl-32826
--
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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