Pressure vs normalized volume plot in VASP????

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asgharali_jan
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Pressure vs normalized volume plot in VASP????

#1 Post by asgharali_jan » Wed May 01, 2024 8:31 am

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
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fabien_tran1
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Re: Pressure vs normalized volume plot in VASP????

#2 Post by fabien_tran1 » Wed May 01, 2024 8:58 am

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/

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