[CP2K-user] [CP2K:11053] general normconserving UPF in CP2K

[Michiel van Setten]

Dear all,

I have run some tests on this topic and would just like to share my 
experience.

I ran the pseudo-dojo 0.4 PBE Si pseudo potential combined with the the 
molopt GTH DZ basis set.

It took me some time and reading the source code to find out how but 
eventually cp2k ran. I now use

    POTENTIAL_FILE_NAME PD04-UPF-POTENTIALS (in the &DFT section) 

and

    &KIND Si
      POTENTIAL UPF PD04-UPF-POTENTIALS
      BASIS_SET DZVP-MOLOPT-SR-GTH
    &END KIND

Comparing calculations with the same cutoff and relcutoff, only the psp is 
different, I observe the following

1) I needed to turn of non linear core corrections to prevent cp2k to 
segfaut in the conversion step

2) It seems the gausian fit results in many more gausians than the typical 
GTH pseudo's
 - This however does not seem to deteriorate performace: calculate_rho_elec 
and integrate_v_rspace take more or less the same time per iteration for 
both psp's 

3) I observe a somewhat improved convergence with cutoff and rel_cutoff, 
comparable to what I am used to when using this pseudo in abinit

4) The electronic convergence systematically takes more steps.
 - I assume this is caused by the use of basisfunctions not optimized for 
this pseudo (can someone confirm?)

5) in the case of the UPF pseudo I see an additional  read_qs_kind in the 
timing report, I assume this is the part where the upf is read and fitted. 
I assume it should be possible to do this fit once and safe the GTH format.

Any comment is welcome.

Please let me know if someone thinks I'm polluting this channel ;-)

thanks for reading,
Michiel

Op dinsdag 18 december 2018 09:29:20 UTC+1 schreef jgh:
>
> Hi 
>
> there is minimal support for general normconserving pseudopotentials from 
> UPF 
> in CP2K. The potentials are internally fit to a Gaussian form, similar 
> to the GTH pseudos. The accuracy of the fit has not been thoroughly 
> tested. It should work for most variants (semi-local, non-local) forms, 
> but again only minimal testing has been done. 
> There are plans to implement a direct integration of the UPF pp 
> sometime next year. 
> Another problem will be the available basis sets. You will need 
> to generate also those, or rely on the PBE-GTH optimized basis sets. 
>
> best 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----"'Michiel van Setten' via cp2k" <cp... at googlegroups.com <javascript:>> 
> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: "'Michiel van Setten' via cp2k" <cp... at googlegroups.com 
> <javascript:>> 
> Date: 12/17/2018 11:40AM 
> Subject: [CP2K:11053] general normconserving UPF in CP2K 
>
> Dear community, 
>
> I have seen some keywords concerning the use of UPF pseudo potentials in 
> CP2K, I however did not manage to figure out if this means cp2k can use 
> general normconserving UPF pseudopotentials. 
>
> I would like to make some pseudopotentials with different amounts of 
> valence electrons for some elements. Since I have some experience in 
> generating ONVPSP pseudo potentials, for me the easiest would generate 
> ONCVPSP's and use them in CP2K, either in upf format or, as a second 
> option, via a conversion into HGH format. 
>
> If any one has some experience, it would be very welcome, reasons why this 
> would be a bad idea would be equally welcome ;-) 
>
> many thanks, 
> Michiel van Setten 
>
>   
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