GW energies on full BZ k-grid
Posted: Mon Mar 04, 2019 7:21 am
Dear all,
I am trying to obtain the GW eigenenergies on a k-point grid generated by wannier90's kmesh.pl tool (this one just generates a k-mesh in the full BZ with weights). The goal is to read these energies with the EPW code to calculate electron phonon coupling on GW corrected bands. The EPW manual says:
To that extend I tried to use ypp -k k and copied the full grid (6x6x6=216 k points)
I then remove all the points already in the old grid and run ypp; however that results in a long file with
Can someone tell me where my mistake lies?
TIA!
Chris
I am trying to obtain the GW eigenenergies on a k-point grid generated by wannier90's kmesh.pl tool (this one just generates a k-mesh in the full BZ with weights). The goal is to read these energies with the EPW code to calculate electron phonon coupling on GW corrected bands. The EPW manual says:
Code: Select all
Can be used to read GW (or other) eigenenergies. The code expect a file called "prefix.eig" to be read. One need to provide the same number of bands as in the nscf calculations and all k-points.
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%GWKpts # K points list
0.00000000 | 0.00000000 | 0.16666667 |
0.00000000 | 0.00000000 | 0.33333333 |
0.00000000 | 0.00000000 | 0.50000000 |
...
0.83333333 | 0.83333333 | 0.50000000 |
0.83333333 | 0.83333333 | 0.66666667 |
0.83333333 | 0.83333333 | 0.83333333 |
Code: Select all
<---> [06.02] == GW K-grid analyzer ==
<---> User K-points : 10
<---> Reducing & Expanding the 2176 k-points ...
<---> BZ -> IBZ reduction | | [000%] --(E) --(X)
<---> BZ -> IBZ reduction |########################################| [100%] --(E) --(X)
<01s> Reduced K-grid points: 243
---------- Reduced K-grid ----------
0.0000000 0.0000000 0.0000000 0.0000974 1
0.0000000 0.0000000 0.1666667 0.0007793
0.0000000 0.0000000 0.3333334 0.0007793
0.0000000 0.0000000 -0.5000001 0.0003896
0.0000000 0.1666667 0.1666667 0.0005845
0.0000000 0.1666667 0.3333334 0.0023378
-0.0000000 0.1666667 0.5000000 0.0023378
0.0000000 0.1666667 -0.3333334 0.0023378
-0.0000000 0.1666667 -0.1666667 0.0011689
0.0000000 0.3333334 0.3333334 0.0005845
-0.0000001 0.3333333 0.4999999 0.0023378
-0.0000000 0.3333333 -0.3333334 0.0011689
0.0000000 -0.5000001 -0.5000001 0.0002922
0.1666667 0.3333334 0.5000000 0.0023378
0.1666667 0.3333333 -0.3333334 0.0023378
0.1666667 -0.5000001 -0.3333334 0.0011689
************ -1.9960938 -2.0078125 0.0031171
************ -1.9882812 -2.1601562 0.0044808
************ -1.8242188 -1.8320312 0.0035067
************ -2.1523438 -2.0000000 0.0035067
************ -1.9960938 -2.0078125 0.0027275
************ -1.9960938 -1.8398438 0.0044808
************ -2.1562500 -2.1679688 0.0035067
************ -1.8320312 -2.0039062 0.0044808
************ -1.9882812 -2.0039062 0.0040912
************ -1.9921875 -2.3398438 0.0035067
************ -1.6523438 -1.6601562 0.0038964
************ -2.3242188 -2.0000000 0.0042860
************ -1.9843750 -2.0039062 0.0046756
TIA!
Chris