[CP2K-user] [CP2K:16561] How to use ECP potential in FORCE_EVAL

[Eugene]

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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