I have downloaded POSCAR file for "WS2" from "materials project website". I want to do lattice optimization, draw "Energy versus lattice parameters" curves, and calculate Bulk modulus through Birch–Murnaghan equation of state. So, could you please show how to do that, and if there is a script that I can rely on ?

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    $\begingroup$ Please explicitly explain what the series of numbers posted underneath the text in your question are. $\endgroup$ May 3, 2020 at 14:20
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    $\begingroup$ It's the POSCAR he is using. $\endgroup$ May 3, 2020 at 14:51
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    $\begingroup$ In the document below they use a shell script to change the cell parameters, save the new POSCAR, extract the energy value and save the data file cell volume vs energy. The use a program (that I really don't know if cames with VASP) Link: icme.hpc.msstate.edu/mediawiki/images/d/d2/LS14_VASP.pdf $\endgroup$
    – Camps
    May 3, 2020 at 15:13

1 Answer 1


This can be readily done using the Atomic Simulation Environment (ASE), if you are comfortable with Python. A tutorial for this exact purpose is described here. Another example using ASE can be found in Section 4.3 of Kitchin's "Modeling materials using density functional theory".


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