VASP

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2:53 AM

Is there a tool that can plot a spin texture graph like these two examples below: Or does anyone know an example using matplotlib?

4 hours later…

VASP Finder

6:43 AM

Q: Structural stability of Graphene

is it acceptable if I came up with around -8.5ev/atom for cohesive energy of graphene?, Literature is in the range 7.3-7.9 ev/atom The formula used for cohesive energy calculation Codes I have used Total energy of single carbon atom &CONTROL calculation = 'scf', prefix = 'Isolated_C...

density-functional-theory vasp quantum-espresso computational-chemistry condensed-matter

Farah Shehzadi

@TylerSterling Thank you, I will check that I am using a well-converged supercell instead of a unit cell as in the previous method.

Farah Shehzadi

7:49 AM

@TylerSterling Why using a unitcell is not for phonon calculations?

5 hours later…

VASP Finder

12:25 PM

Q: Why the number of atoms is different in xyz file and POSCAR file?

I am trying to make POSCAR file and xyz file using vasp for NbReSi compound using VESTA. However, I notice that the number of atoms for xyz file is given as 41 whereas for POSCAR is it 36. Can anyone kind to explain why there is the difference? The cif file is given here #(C) 2023 by FIZ Karlsru...