[CP2K-user] [CP2K:11047] Generate the GTH pseudopotential by ATOM
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Thu Dec 13 07:59:40 UTC 2018
Hi
it includes the eigenvalues of semi-core, valence and the first
unoccupied state, the number of nodes, and the density inside a
cutoff value. See the papers for more information.
regards
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: ningz... at gmail.com
Sent by: cp... at googlegroups.com
Date: 12/13/2018 06:27AM
Subject: Re: [CP2K:11047] Generate the GTH pseudopotential by ATOM
Hi Hutter,
I have another question. It seems that the objective function just include the eigenvalue of orbitals and no density charge. In principle, the objective function should include some atomic properties, such as eigenvalue of orbitals, density charge and location of node.
With my best regards,
Zhi
在 2018年12月12日星期三 UTC-8上午12:08:27,jgh写道:Hi
the optimization of GTH pseudos is not unique. Depending on your
object function, starting point and convergence you can get rather
different results. The performance of all these different pseudos
should be rather similar though.
There are also elements that can be tricky to get and many repeated
optimizations and some 'magic' is needed to get good results.
This is a generic input I am currently using to optimize potentials:
&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT Ti
RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION
ELECTRON_CONFIGURATION [Ne] 3s2 3p6 4s2 3d2
CORE [Ne]
MAX_ANGULAR_MOMENTUM 3
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL MGGA_X_SCAN
&END LIBXC
&LIBXC
FUNCTIONAL MGGA_C_SCAN
&END LIBXC
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
EPS_SCF 1.e-7
&END
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
&END AE_BASIS
&PP_BASIS
BASIS_TYPE GEOMETRICAL_GTO
&END PP_BASIS
&POTENTIAL
PSEUDO_TYPE GTH
>H_POTENTIAL
4 6 2 0
0.38300965389957 2 8.69526962380773 -0.69130398136282
3
0.32535306838298 2 2.49370385691556 3.69297179681161
-4.49419494638446
0.25460783706014 2 -4.62952832752021 8.87087769105041
-10.49552627066998
0.24470423408872 1 -9.41064468800323
&END
CONFINEMENT_TYPE BARRIER
CONFINEMENT 200. 4.0 12.0
&END POTENTIAL
&POWELL
ACCURACY 1.e-14
STEP_SIZE 0.08
MAX_INIT 50
MAX_FUN 250
STEP_SIZE_SCALING 0.90
WEIGHT_PSIR0 0.0
TARGET_POT_SEMICORE [eV] 0.003000
TARGET_POT_VALENCE [eV] 0.000300
TARGET_POT_VIRTUAL [eV] 0.003000
WEIGHT_POT_NODE 10.0
WEIGHT_POT_SEMICORE 2.0
WEIGHT_POT_VALENCE 5.0
WEIGHT_POT_VIRTUAL 1.0
&END
&END ATOM
You can find my recent optimized potentials for PBE, PBE0, SCAN, HF
at my github repo (absolutely no warrenty!)
https://github.com/juerghutter/GTH
regards
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: ning... at gmail.com
Sent by: cp... at googlegroups.com
Date: 12/12/2018 02:19AM
Subject: [CP2K:11041] Generate the GTH pseudopotential by ATOM
Hello,
I need to generate the GTH pseudopotential and hope to use ATOM code in CP2K. But I find it is a little hard for me. The only thing I can do is just changing the initial guess of pseudopotential parameters. But there are so many parameters in GTH pseudopotential. The optimized pseudopotential changes slightly compared with initial guess. Can anyone tell me how to generate the GTH pseudopotential correctly by ATOM? I will be very appreciated!
Best regards,
Zhi
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