Dear CP2K community,
I am new both to CP2K and ab initio, and I seem to be running into a bit of an issue when it comes to picking potentials. I am running a simple bond formation test in a vacuum. I adapted the ab initio script from the water box exercise, but when I made adjustments to include different kinds of atoms (or tried a different basis set) I ran into some issues. had to switch basis files, as my test molecule has chlorine. I tried a couple different basis files, including GTH_BASIS_SETS and GTH_MOLOPT. I always get some variant of the following error message.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ An invalid potential type <TZV2P-MOLOPT-GTH-q4> was specified for *
* | the atomic kind <C *
* O/| *
* /| | *
* / \ qs_kind_types.F:2354 *
*******************************************************************************
Does any one have any clues as to what I am doing wrong? here are the basis file selection segments and the atom definition section of my input script.
&DFT
! basis sets and pseudopotential files can be found in cp2k/data
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
! Charge and multiplicity
CHARGE 0
MULTIPLICITY 1
... [skipping to kind section] ...
! atom coordinates can be in the &COORD section,
! or provided as an external file.
&TOPOLOGY
COORD_FILE_NAME
vac.xyz COORD_FILE_FORMAT XYZ
&END
! MOLOPT basis sets are fairly costly,
! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements
! their contracted nature makes them suitable
! for condensed and gas phase systems alike.
&KIND H
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL TZV2P-MOLOPT-GTH-q1
&END KIND
&KIND O
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL TZV2P-MOLOPT-GTH-q6
&END KIND
&KIND C
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL TZV2P-MOLOPT-GTH-q4
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL DZVT-MOLOPT-SR-GTH-q5
&END KIND
&KIND Cl
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL DZVP-MOLOPT-SR-GTH-q7
&END KIND
&END SUBSYS
any help or leads would be much appreciated, thank you.
-Eric