[CP2K-user] choice of basis and potentials for multiple-layered materials

[Weiwei Sun/孙维威]

Hi all,


We are interested in the multiple-layered structure (bulk-like materials)
containing Ti, C, O.  Is that strange to make such basis-potential
combinations? The VDW is included to correct the interlayer spacing.


Thanks!~

Weiwei





&KIND C
      ELEMENT   C
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PBE
    &END KIND
        &KIND Ti
      ELEMENT   Ti
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PBE
    &END KIND
     &KIND O
      ELEMENT   O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PBE
    &END KIND
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