HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos
HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos
HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos
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Exercise 7: energy-volume• Recalculate the energy-volume curve with a larger cutoff:ecut=40• Collect the results in file envol-ecut40.dat9.8 ???10.0 ???10.2 ???10.4 ???• Plot the two files together: what do you learn?Is the total energy converged?Are the structural parameter converged?Which cutoff would you choose for scientific production?