How can I indentify the parity and the symmetry from procar.I can only see the band number and k points. I list part of the procar as followed:
k-point 1 : 0.00000000 0.50000000 0.00000000
weight = 0.02564103
band 1 # energy -5.91756328 # occ. 2.00000000
ion s p d tot
1 0.000 0.000 0.000 0.000
2 0.038 0.002 0.000 0.040
3 0.017 0.001 0.000 0.017
4 0.040 0.003 0.000 0.043
5 0.040 0.003 0.000 0.043
6 0.069 0.000 0.001 0.070
7 0.038 0.002 0.000 0.040
8 0.000 0.000 0.000 0.000
9 0.017 0.001 0.000 0.017
10 0.082 0.000 0.000 0.082
11 0.003 0.000 0.000 0.003
12 0.115 0.000 0.001 0.116
13 0.115 0.000 0.001 0.116
14 0.003 0.000 0.000 0.003
15 0.082 0.000 0.000 0.082
tot 0.658 0.011 0.004 0.673
How can I indetify the parity from thense data? I am a fresh man on vasp. &|
<span class='smallblacktext'>[ Edited ]</span>
PROCAR problem
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PROCAR problem
Last edited by liuhuimeiwoo on Tue Nov 23, 2010 3:02 am, edited 1 time in total.
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PROCAR problem
What do you mean with parity? The distinguishing between px, py and pz? Did you use LORBIT = 11?
Last edited by physicalattraction on Tue Dec 14, 2010 8:19 am, edited 1 time in total.