My Community

Dear All,

I have calculated the PROCAR file for my calculation. The file looks like the following. This has 197 band and 100 ions. For each band, there is s, p, d value for each ions and total s, p, d value for each band. What these values mean? Is the s, p, d value represesnts s-, p-, d-occupancy of each band? Plesae help!!!!

Regards
Mahasin


PROCAR new format
# of k-points: 10 # of bands: 197 # of ions: 100

k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 0.05263158

band 1 # energy -14.72436105 # occ. 2.00000000

ion s p d tot
1 0.003 0.000 0.000 0.003
2 0.003 0.000 0.000 0.004
3 0.002 0.000 0.000 0.002
4 0.003 0.000 0.000 0.003
5 0.013 0.000 0.000 0.013
6 0.015 0.000 0.000 0.015
7 0.006 0.000 0.000 0.006
........
.........
95 0.000 0.000 0.000 0.000
96 0.000 0.000 0.000 0.000
97 0.000 0.000 0.000 0.000
98 0.000 0.000 0.000 0.000
99 0.000 0.000 0.000 0.000
100 0.000 0.000 0.000 0.000
tot 0.514 0.003 0.000 0.517

band 2 # energy -14.46346962 # occ. 2.00000000

ion s p d tot
1 0.013 0.000 0.000 0.013
2 0.012 0.000 0.000 0.012
3 0.005 0.000 0.000 0.005
4 0.012 0.000 0.000 0.012
5 0.018 0.000 0.000 0.019
....
....

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP