I'm trying to calculate the energy eigenvalues for a single kpoint. This is the k-point file:
example file
1
Cartesian
0.768559052642 0.443727775931 0.0 2.
here is the EIGENVAL folder:
2 2 1 1
0.1447025E+03 0.4087640E-09 0.4087640E-09 0.2000000E-08 0.5000000E-15
1.000000000000000E-004
CAR
Example File
8 1 8
-0.1042277E-11 0.3141593E+01 0.0000000E+00 0.1000000E+01
1 -14.9967
2 -8.3916
3 -6.0587
4 -4.0149
5 -2.3141
6 -0.1736
7 0.3183
8 1.4779
Why, if I'm asking to calculate the eigenvalues at (0.768559052642, 0.443727775931, 0.0) does it give me the eigenvalues for the point (-0.1042277E-11, 0.3141593E+01, 0.0) ?
KPOINTs vs. EIGENVAL
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lyon0100
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KPOINTs vs. EIGENVAL
Last edited by lyon0100 on Fri Sep 03, 2010 7:33 pm, edited 1 time in total.
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metosa
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KPOINTs vs. EIGENVAL
These values should be in reciprocal coordinates. Examine your OUTCAR file.
Last edited by metosa on Fri Sep 03, 2010 9:29 pm, edited 1 time in total.