[CP2K-user] [CP2K:10919] choice of basis and potentials for multiple-layered materials

[Krack Matthias (PSI)]

Dear Weiwei

Such a combination is possible. You should also consider the MOLOPT(-SR) basis sets for your project which are more efficient and accurate.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Weiwei Sun/???
Sent: Donnerstag, 8. November 2018 17:28
To: cp... at googlegroups.com
Subject: [CP2K:10919] choice of basis and potentials for multiple-layered materials


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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