[QE-users] Why is my ev.x gave wrong calculations of equilibrium volume?

[NAIMI SALMA]

I used ev.x tool to get the equation of state of my zincblende material by using an input file that contains a column of lattice parameters and a second column of the  corresponding total energies.

In the obtained output file the equilibruim lattice parameter a0 =  6.09174 Ang and the equilibruim volume V0 =   56.51 A^3 . And that`s wrong because the equilibruim volume should be V0 =  6.09174^3 = 226.060184202 A^3 .

You can find attached the output file of my Birch-Murnaghen equation and the way that I followed to respond to the questions when running ev.x.

Can you clarify my doubts, please! Thank you




Salma NAIMI
PhD student-Mohamed 5 University-Rabat
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