i have optimized the structure using pw.x and i got the total energy. i want to calculate the gibbs free energy from the output
Try THERMO_PW package
Check out:
https://people.sissa.it/~dalcorso/thermo_pw/tutorial/node23.html
i am unable to interpret why its increases in start as shown in figure
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Nothing
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NA
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for eg. transition shock scale
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