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

[Stefano Baroni]

There is nothing wrong in the result. It’s your expectations that are wrong. Divide your expected volume by the value given the code and explain why … SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

Il giorno 22 feb 2023, alle ore 12:37, NAIMI SALMA <salma_naimi at um5.ac.ma> ha scritto:


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
<Screenshot from 2023-02-22 12-14-27.png>
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