The attached input gives duplicate k-points: with K_POINTS automatic 2 2 2 0 0 0
number of k points= 12 gaussian smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.0000000 -0.4859086), wk = 0.1250000
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 -0.5000000 -0.4859086), wk = 0.2500000
k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000
k( 6) = ( -0.5000000 -0.5000000 -0.4859086), wk = 0.1250000
k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 8) = ( 0.0000000 0.0000000 -0.4859086), wk = 0.1250000
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 10) = ( 0.0000000 -0.5000000 -0.4859086), wk = 0.2500000
k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000
k( 12) = ( -0.5000000 -0.5000000 -0.4859086), wk = 0.1250000
with
K_POINTS automatic
2 2 2 1 1 1
number of k points= 2 gaussian smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2429543), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.2429543), wk = 1.0000000
cryst. coord.
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 1.00000
This is very sick! Hard to believe for something so simple. This
happens on two different machines and builds and versions. Is there a
fix? Thank you!
Ronald Cohen
---
Ronald Cohen
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
[email protected]
office: 202-478-8937
skype: ronaldcohen
https://twitter.com/recohen3
https://www.linkedin.com/profile/view?id=163327727
xtal.in
Description: Binary data
xtal.out
Description: Binary data
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