[CP2K-user] [CP2K:11091] Generate the GTH pseudopotential by ATOM
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Thu Jan 3 16:55:29 UTC 2019
Hi
again, there is no easy way to find the parameters.
You need to experiment and find out what works in your case.
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: ningz... at gmail.com
Sent by: cp... at googlegroups.com
Date: 01/02/2019 07:10AM
Subject: Re: [CP2K:11091] Generate the GTH pseudopotential by ATOM
Hi Hutter,
I still have a question. How can I know the best parameters for each restart calculation? I always use the parameters which can obtain lowest value of object function.
With my best regards,
Zhi
在 2018年12月21日星期五 UTC-8上午1:12:02，jgh写道：Hi
as said before, there is no unique solution to the problem.
I gave you the parameters I use, but you can change them at your
will. Use what works best for you.
Yes, I also use frequent restarts with adjustments of parameters.
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: 12/21/2018 07:09AM
Subject: Re: [CP2K:11071] Generate the GTH pseudopotential by ATOM
Hi Hutter,
Thank you! I try to change the STEP_SIZE and MAX_FUN. I use the optimal parameter, and it can work.
There is another problem. We will choose a series parameters as initial guess for pseudopotential optimization. Then we use the so-called optimal STEP_SIZE and MAX_FUN. But we always need to restart the optimization using the pseudopotential parameter of previous step as initial guess. Do we still use the same STEP_SIZE and MAX_FUN? I just use the same value. But I think we need to use adaptive STEP_SIZE. I know it is very hard to change the STEP_SIZE for each restart.
By the way, I think we should also test the weight for each item in objective function.
With my best regards,
Zhi
在 2018年12月19日星期三 UTC-8上午12:45:36，jgh写道：Hi
as I said in the last comment - it is an art - to choose the
best parameter. You need some experience to get "optimal"
performance/convergence.
I usually play with these parameters
STEP_SIZE 0.08
MAX_INIT 50
MAX_FUN 250
STEP_SIZE_SCALING 0.90
Start with large STEP_SIZE (0.1) and small MAX_FUN (50-100)
and end with small STEP_SIZE (0.00001) and large MAX_FUN(5000).
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: 12/18/2018 08:15PM
Subject: Re: [CP2K:11058] Generate the GTH pseudopotential by ATOM
Hi Hutter,
I find I need to restart the optimization for many times. It always needs 5000 restarting calculations using previous step GTH parameters. This process is so slow. How can I speed up this process?
With my best regards,
Zhi
在 2018年12月12日星期三 UTC-8下午11:56:59，jgh写道：Hi
for many atoms you have to restart the optimization frequently
until you reach sufficient convergence.
For the restart you copy the GTH-PARAMETER to your input.
Optimization is a kind of art. Choosing the parameter in the
POWELL section is important for good performance. Still, it takes
me often several 10'000 steps to reach reasonable results.
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 06:39PM
Subject: Re: [CP2K:11046] Generate the GTH pseudopotential by ATOM
Hi Hutter,
Thank you! I use your input file to generate the pseudopotential of Ti and I can reproduce your result. But I still have a question, the initial guess is nearly same with the final optimized pseudopotential. How can we get the better initial guess? These parameters include the R^cut and coefficients in non-local part and R^cut for each channel and h^ij coefficients in the local part.
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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