about PROCAR

Bader charge density analysis

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hakuna
Posts: 53
Joined: Sat Oct 29, 2005 12:52 am

about PROCAR

Post by hakuna » Thu Mar 29, 2018 8:55 am

Hi, Dear all!
I know it is realy not a right place to put my question here, so sorry!
VASP 5.4.4 wirtes the PROCAR in a new format:
---
PROCAR lm decomposed + phase
# of k-points: 1 # of bands: 16 # of ions: 3

k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 1.00000000

band 1 # energy -29.16272483 # occ. 1.00000000

ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 0.297 0.000 0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.346
2 0.297 0.000 0.049 0.000 0.000 0.000 0.000 0.000 0.000 0.346
3 0.286 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.286
tot 0.880 0.000 0.098 0.000 0.000 0.000 0.000 0.000 0.000 0.977
ion s py pz px dxy dyz dz2 dxz dx2-y2
1 -0.342 -0.424 -0.000 -0.000 0.138 0.171 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.345
2 -0.342 -0.424 -0.000 -0.000 -0.138 -0.171 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.345
3 -0.334 -0.415 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.284
charge 0.877 0.000 0.097 0.000 0.000 0.000 0.000 0.000 0.000 0.974
....
---
This is different with the old version in the second ion part. For each orbital, a new column is added, then what does the new column mean?
thanks!

I put here an eaxmple for CO2
Attachments
co2-example.rar
(99.05 KiB) Downloaded 281 times

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