[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191224/50bcbc43/attachment.htm>


More information about the CP2K-user mailing list