[CP2K-user] Explicit KPOINTS when using HSE06 HF (VASP)
Yisehak G
yise... at gmail.com
Wed Dec 25 06:11:38 UTC 2019
Dear all I was wondering the rules for setting the Explicit KPOINTS we use
when using HSE06,
Can anybody explain what exactly are the rules for setting the span of zero
weighted KPOINT path lines at the end?
Here an example is shown below, (The green part is for the path for band
structure calculation, Should it be related to the number "*21*" shown o
the second line below.
...........................................................................................................
KPOINT path
*21*
Reciprocal lattice
0.12500000000000 0.12500000000000 0.12500000000000 2
0.37500000000000 0.12500000000000 0.12500000000000 6
-0.37500000000000 0.12500000000000 0.12500000000000 6
-0.12500000000000 0.12500000000000 0.12500000000000 6
0.37500000000000 0.37500000000000 0.12500000000000 6
-0.37500000000000 0.37500000000000 0.12500000000000 12
-0.12500000000000 0.37500000000000 0.12500000000000 12
-0.37500000000000 -0.37500000000000 0.12500000000000 6
0.37500000000000 0.37500000000000 0.37500000000000 2
-0.37500000000000 0.37500000000000 0.37500000000000 6
0.00000000000000 0.00000000000000 0.00000000000000 0
0.05000000000000 0.00000000000000 0.00000000000000 0
0.10000000000000 0.00000000000000 0.00000000000000 0
0.15000000000000 0.00000000000000 0.00000000000000 0
0.20000000000000 0.00000000000000 0.00000000000000 0
0.25000000000000 0.00000000000000 0.00000000000000 0
0.30000000000000 0.00000000000000 0.00000000000000 0
0.35000000000000 0.00000000000000 0.00000000000000 0
0.40000000000000 0.00000000000000 0.00000000000000 0
0.45000000000000 0.00000000000000 0.00000000000000 0
0.50000000000000 0.00000000000000 0.00000000000000 0
..........................................................................................................
Thank you,
Yisehak G.
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