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Pressure vs normalized volume plot in VASP????

Posted: Wed May 01, 2024 8:31 am
by asgharali_jan
which calculation i have to do and which tags i jave to set for get pressure vs normalized volume plot using vasp?
any concern about kpoints?
I have attached example of pressure vs volume plot


Thanks in advance

Re: Pressure vs normalized volume plot in VASP????

Posted: Wed May 01, 2024 8:58 am
by fabien_tran1
In short, you need to do calculations at different volumes. Then, the pressure is given by minus the derivative of the energy with respect to the volume. A recommendation is to read more literature in the field of quantum simulation of materials.

In order to get acquainted with VASP, a good starting point is to have a look at the tutorials and videos at the following link: https://www.vasp.at/learn/