[CP2K-user] Problems in geometry optimization
polla... at gmail.com
Wed Aug 28 15:09:03 UTC 2019
As others have mentioned, change your CHARGE to 0. Additionally, you'll
want to use KPOINTS,
SCHEME MONKHORST-PACK 8 8 8
ABC 3.976771 3.976771 3.976771
ALPHA_BETA_GAMMA 90.000000 90.000000 90.000000
MULTIPLE_UNIT_CELL 1 1 1
Structure was taken off Materials Project which is pre-optimized with
similar settings in VASP. Usually takes <10 CELL_OPT iterations to optimize.
On Wednesday, August 28, 2019 at 5:43:05 AM UTC-3, Chn wrote:
> Dear experts in CP2K,
> I am a learner of CP2K package and I am really thankful if my naive
> question can be explained.
> I tried to do geometry optimization toward Pt bulk or Pt(111) by set the
> keyword "RUN_TYPE" as GEO_OPT and the *.inp file was referred to the
> exercises "Adsorption of acetylene on an intermetallic surface" about PdGa
> at CP2K website. But when the calculation done after several hours, I found
> that the atoms in cell distorted seriously. I think it should be obvious
> incorrect but I have no idea about how to fix it. Many thanks in advance.
> The imported .xyz was prepared by using materials studio and VESTA. I have
> tried to use larger supercell (3*3*3) or to set the keyword
> "MULTIPLE_UNIT_CELL" as 3 3 3 and tried to optimize other structures like
> TiO2 but no use..is it that the cell I used still too small?
> The attachments were the input files I used.
> [image: o.png][image: d.png]
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