Hi
I have proposed a low energy structure of (ZnS)6 cluster using genetic algorithm software and prepared POSCAR (1 POSCAR) using VESTA for VASP calculation. But the POSCAR I obtained from Material Project (2 POSCAR) with similar number of atoms per unit cell have different arrangement. Which POSCAR file is more appropriate to my project? If my POSCAR for (ZnS)6 is not good, would you please suggest any technique to draw the correct structure.
It seems like a great way to test the stability of your proposed structure would be to run VASP using the POSCAR that you prepared rather than using the Material Project POSCAR. The relaxation calculation will take care of minimizing the energy of the POSCAR you provide (subject to numerical limitations regarding the 'initial guess' and symmetry limitations).
It would probably be great to run both and compare them. Compare the relaxed structure you get with your POSCAR (its symmetry, bond lengths, and lattice vectors) with experimental or previously calculated values. And you can compare the energy of yours and Materials Project's POSCAR to see which is more stable.
I've adapted a POSCAR from aflowlib.org (http://aflowlib.org/CrystalDatabase/AB_oP8_62_c_c.GeS.html), and I now also see this database (http://aflowlib.duke.edu/users/egossett/lattice/struk/c7.html) as possible sources for POSCARs in addition to Materials Project (idk the relation between them, if any).
Thank you @Alex for your helpful answer. I will check again.
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