[LAMMPS] Visualizing log file

(About how to use Pizza.py, please refers to previous post of How to use Pizza.py for LAMMPS or the official Pizza.py Toolkit page. Instead of asking pizza.py to get all the "Temp", "TotEng" .. by typing in each variable, and then do g.plot (a lot of repetitive keyboard work!), there's a much faster way to visualize the thermo-type data....

[awk] using shell variable

Shell variable can be ported into awk command by using "-v" flag: #!/bin/bash var=100 awk -v var=$var '{print $1*var}' file.dat An important note here is that within the awk command, calling the var does not require the '$' sign. If there are more than one shell variable to call, use -v again and put space in between: awk -v var=$var -v var2=$var2...

How to converge ecut and kpoint in a DFT calculation?

Finding the energy cutoff and k-point is like the fundamental of doing DFT calculations. However there doesn't seem to be an universal way to do it. I found on the quantum-espresso forum a very informative and thorough explanation. Thank Stefano for a such detailed post. Below is my notes on the procedures: 1. First test ecutwfc and ecutrho Ecutwfc and ecutrho are properties related...