Periodic replication of orbitals from CHGCAR - Is it possible?
Posted: Thu Mar 22, 2012 9:35 pm
My question is fairly simple, but a cursory look through the forums did not show any solutions.
I have performed a spin-polarized calculation on a "large supercell" as VASP would say using HSE. I have performed a band decomposed charge-density analysis with the converged WAVECAR, and have converted these PARCHARG files to cube files with a script from UT Austin's Henkelman group.
The orbitals look fine, but I would like to "grow" the orbitals as I do when I replicate my system across the lattice vectors. Does anyone know of a program which will read PARCHARG or cube files and perform this action?
Thank you all for time and consideration.
I have performed a spin-polarized calculation on a "large supercell" as VASP would say using HSE. I have performed a band decomposed charge-density analysis with the converged WAVECAR, and have converted these PARCHARG files to cube files with a script from UT Austin's Henkelman group.
The orbitals look fine, but I would like to "grow" the orbitals as I do when I replicate my system across the lattice vectors. Does anyone know of a program which will read PARCHARG or cube files and perform this action?
Thank you all for time and consideration.