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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