[QE-users] How to generate average structure from an MD simulation?

[Md. Jahid Hasan Sagor]

Hi,
Is there any post processing tools by which I can get average value of
lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD)
in quantum espresso (for Silicon) and Si.cel file is created by CPMD, which
contains lattice parameters at every step. I have used 10000 steps with
interval of 10.
10 0.00120944
9.49859 -2.24446 1.37072
-2.29735 8.74994 -1.97679
1.51824 -2.6148 9.66447
... ... ...
10000 0.133034
9.48745 -2.224956 1.38545
-2.28475 8.748565 -1.98745
1.52478 -2.64752 9.67304
I don't understand what is 0.00120944 and 0.133034 here and there
unit too. How can I get average lattice parameters from that si.cel
trajectory?

Best
Md J Hasan
PhD student
Mechanical Engineering
University of Maine
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