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?
I am answering based on protein simulation experience rather than crytal lattice experience.
Generally, it is not recommended to get the average structure from MD simulation rather you should do some sort of clustering and get the representative structure from the dominant cluster(s) and use them as the starting point for other analysis. I hope that it should be applicable to lattice simulation as well, but you need to check further literature.
Hope you will succeed in your project.
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