[CP2K-user] [CP2K:12669] Explicit KPOINTS when using HSE06 HF (VASP)

[hut... at chem.uzh.ch]

Hi

hybrid functionals are not available with k-points.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Yisehak G" 
Sent by: cp... at googlegroups.com
Date: 12/25/2019 07:11AM
Subject: [CP2K:12669] Explicit KPOINTS when using HSE06 HF (VASP)

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.  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/08284250-a15d-4a32-aab5-0f54ac99be98%40googlegroups.com.