Periodic replication of orbitals from CHGCAR - Is it possible?

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olson139 · #1 Post by **olson139** » 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.

Dr_Nick · #2 Post by **Dr_Nick** » Wed Mar 28, 2012 3:21 pm

Have you tried VESTA or xcrysden (in combination with the v2xsf conversion tool)? Both work for CHGCAR.

olson139 · #3 Post by **olson139** » Wed May 09, 2012 12:52 am

VETSA did the trick, and the results are positively beautiful. Thank you so much!