[CP2K-user] [CP2K:16559] How to use ECP potential in FORCE_EVAL

[hutter at chem.uzh.ch]

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
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "Eugene" 
Sent by: cp2k 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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