PROCAR problem

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
liuhuimeiwoo
Newbie
Newbie
Posts: 6
Joined: Wed Dec 02, 2009 7:23 am

PROCAR problem

#1 Post by liuhuimeiwoo » Tue Nov 23, 2010 3:02 am

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>
Last edited by liuhuimeiwoo on Tue Nov 23, 2010 3:02 am, edited 1 time in total.

physicalattraction
Newbie
Newbie
Posts: 44
Joined: Wed May 21, 2008 1:47 pm
License Nr.: 916
Location: Eindhoven, The Netherlands

PROCAR problem

#2 Post by physicalattraction » Tue Dec 14, 2010 8:19 am

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.

Post Reply