[CP2K-user] [CP2K:16842] invalid potential type

[Krack Matthias (PSI)]

Hi Eric

You have to provide valid keys (pseudopotential labels) from the database file GTH_POTENTIALS like “GTH-PBE-q4” for C, e.g. in case you are using PBE as XC functional.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Eric Ledieu <eric.ledieu.science at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 12 April 2022 at 18:32
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:16842] invalid potential type

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

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