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PROCAR problem

Posted: Tue Nov 23, 2010 3:02 am
by liuhuimeiwoo
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

Posted: Tue Dec 14, 2010 8:19 am
by physicalattraction
What do you mean with parity? The distinguishing between px, py and pz? Did you use LORBIT = 11?