[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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