[CP2K-user] [CP2K:16568] How to use ECP potential in FORCE_EVAL

[Eugene]

Dear Juerg,
I'm sorry for confusion. I was asking about documentation "bug". From 
explanation given here: https://www.cp2k.org/basis_sets It is more or less 
clear that for d-orbitals one have to use 5 numbers in line 9. But nothing 
said about the case when s- and p-orbitals are given separately.

Anyway I'm really appracieted for you gentle help.

Sincerely,
Eugene

вторник, 8 февраля 2022 г. в 12:32:42 UTC+3, jgh: 

> Hi
>
> basis sets and pseudopotentials are not coupled in the CP2K input.
> You can mix (even if it doesn't make sense) whatever you want.
>
> Shell sets (per atom) is the first lone number in the basis set definition.
> In your case this is 4, so you get 84*4 Shell sets in total. As, again in
> your case, each set has exactly 1 shell, you get the same number of
> total shells.
> Other basis sets have less sets (e.g. MOLOPT have 1 set), but more shells 
> per
> set. Everything is as it should be, there is no bug here.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie E-mail: hut... at chem.uzh.ch 
> Universität Zürich 
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Eugene" 
> Sent by: cp... at googlegroups.com
> Date: 02/07/2022 08:02PM
> Subject: Re: [CP2K:16561] How to use ECP potential in FORCE_EVAL
>
> Hi Jeurg,
> Cool it works. But number of MO is not the same for ECP and GTH. Now for 
> ECP we have:
> Total number of - Atomic kinds: 2
> - Atoms: 84
> - Shell sets: 336
> - Shells: 336
> Number of Shell cets is not equivalent to number of atoms, while in GTH 
> this is the case. Maybe it is common for ECP. So, it means CP2K 
> Documentation is not complete. Should I give a BUG report?
> Warm wishes,
> Eugene
> понедельник, 7 февраля 2022 г. в 21:54:50 UTC+3, jgh: 
> Hi 
>
> check your basis set definition: the p shell says: 
>
> 2 1 1 6 0 1 # Gauss type functions l=1 set 1 (3p orbital) 
>
> That would be zero p-orbitals. Probably a typo. It should be 
>
> 2 1 1 6 1 0 # Gauss type functions l=1 set 1 (3p orbital) 
>
> Please also note that this is a not very well tested option. 
> I'm not aware of any successful application using ECPs with CP2K. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091> 
> Institut für Chemie E-mail: hut... at chem.uzh.ch 
> Universität Zürich 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com> 
> From: "Eugene" 
> Sent by: cp... at googlegroups.com 
> Date: 02/07/2022 05:30PM 
> Subject: [CP2K:16557] How to use ECP potential in FORCE_EVAL 
>
> According to cp2k documentation 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#POTENTIAL 
> it is possible to set POTENTIAL variable value as ECP, in order to use 
> Effective core potential. I've converted basis set from 
> http://www.tc.uni-koeln.de/PP/clickpse.en.html according to CP2K 
> documentation. The section KIND in my input file is: 
> &KIND V 
> BASIS_SET STOLL-PBE 
> POTENTIAL ECP 
> &POTENTIAL 
> V nelec 10 
> V ul 
> 2 1.000000000 0.000000000 
> V S 
> 2 14.490000000 178.447971000 
> 2 6.524000000 19.831375000 
> V P 
> 2 14.300000000 109.529763000 
> 2 6.021000000 12.570310000 
> V D 
> 2 17.480000000 -19.219657000 
> 2 5.709000000 -0.642775000 
> &END 
> &END KIND 
> The basis set in new file is: 
> V STOLL-PBE 
> 4 
> 2 0 0 7 1 0 # Gauss type functions l=0 set 1 (3s orbital) 
> 12.8432080 0.460448 
> 11.3757530 -0.495309 
> 5.4069740 -0.350821 
> 1.4659270 0.654979 
> 0.5980800 0.582548 
> 0.0887900 0.017081 
> 0.0353180 -0.007455 
> 2 0 0 7 1 0 # Gauss type functions l=0 set 2 (4s orbital) 
> 12.8432080 0.126932 
> 11.3757530 -0.139770 
> 5.4069740 -0.089862 
> 1.4659270 0.204669 
> 0.5980800 0.321169 
> 0.0887900 -0.657043 
> 0.0353180 -0.474893 
> 2 1 1 6 0 1 # Gauss type functions l=1 set 1 (3p orbital) 
> 31.8898680 0.004658 
> 8.2371780 -0.119249 
> 4.3283730 0.125195 
> 1.5405260 0.620704 
> 0.5280810 0.416780 
> 0.0899620 0.014015 
> 2 2 2 5 1 # Gauss type functions l=2 set 1 (3d orbital) 
> 22.6804330 0.031628 
> 6.8613120 0.153807 
> 2.2754450 0.378661 
> 0.7319220 0.507276 
> 0.2007460 0.275921 
>
> CP2K starts normally but exit with error message: 
> CPASSERT failed qs_mo_types.F:295 
> By checking source code I have error here: 
> CPASSERT(nmo >= nomo) 
>
> Could someone kindly give a working example for force calculations with 
> ECP potential. 
>
> Many thx in advance, 
> Eugene 
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