[CP2K:8932] Pseudopotential optimization and TB09 functional

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Apr 12 07:38:31 UTC 2017


1) I don't know

2) I attached examples for Ti and O. Please note that the optimization
   might not converge in one single run and might in general be very
   difficult to converge to any given threshold. Testing of results
   is important


Juerg Hutter
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: "Chris K. Lee" 
Sent by: cp... at googlegroups.com
Date: 04/11/2017 10:20AM
Subject: [CP2K:8932] Pseudopotential optimization and TB09 functional

Can I use CP2K with TB09 in libxc?
I read that TB09 has some problems in libxc v2.0.1 in this forum.
But they fixed it in v2.0.3, and now I compiled the CP2K with libxc
If it's possible, which correlation function should I use? I only find the MGGA_X_TB09 in libxc.1-2.
There's a parameter "c" to set for TB09. How can I set it in my input file?
CP2K already has many Pseudopotentials, but not for some functionals.
So I'm trying to optimize it by using "PSEUDOPOTENTIAL_OPTIMIZATION" option.
I read the manual(https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM.html) and some examples on this forum and ./tests/ATOM/regtest-pseudo.2-1
There's no optimization examples for the metal like Ti.
I find "ELECTRON_CONFIGURATION [Ar] 3d2 4s2" from ./test/ATOM/regtest-1
Is it ok to optimize with that configuration to get q12 result?2-2
What does confinement option means and how it affects?
Some of the examples are using it like "CONFINEMENT 0.0 4.0 2.0"
But I can't understand it with the explanation on the manual.
"Definition of parameters for confinement potential"2-3
The examples in the regtest-1 are using "WEIGHT_PSIR0 0.1". but not for the examples from this forum. Should I use this option?
And the default of "ACCURACY" is "1.00000000E-006". What's the limit of the accuracy?
3.Is there anything wrong with the attached file except the GTH parameters?


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