[CP2K-user] Problems in geometry optimization

Travis polla... at gmail.com
Wed Aug 28 15:09:03 UTC 2019


Hi,

As others have mentioned, change your CHARGE to 0. Additionally, you'll 
want to use KPOINTS,

&FORCE_EVAL
 METHOD QUICKSTEP
 STRESS_TENSOR ANALYTICAL
 &DFT
  UKS T
  CHARGE 0
  MULTIPLICITY 1
  BASIS_SET_FILE_NAME data/BASIS_MOLOPT
  POTENTIAL_FILE_NAME data/POTENTIAL
  &MGRID
   CUTOFF 800
   NGRIDS 5
   RELATIVE_CUTOFF 50
  &END MGRID
  &QS
   EPS_DEFAULT 1.0E-12
   METHOD GPW
   EXTRAPOLATION USE_GUESS 
  &END QS
  &SCF
   EPS_SCF 1e-06
   MAX_SCF 200
   SCF_GUESS RESTART
   ADDED_MOS  400
   &SMEAR  T
    METHOD  FERMI_DIRAC
    ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
   &END SMEAR
   &MIXING  T
    METHOD  BROYDEN_MIXING
    ALPHA     4.0000000000000002E-01
    BETA     1.5000000000000000E+00
    PULAY_ALPHA     5.0000000000000003E-02
    PULAY_BETA     1.0000000000000000E+00
    NMIXING  5
    NBUFFER  8
   &END MIXING
  &END SCF
  &XC
   FUNCTIONAL_ROUTINE NEW
   DENSITY_CUTOFF 1.0e-12
   GRADIENT_CUTOFF 1.0e-12
   TAU_CUTOFF 1.0e-12
   &XC_FUNCTIONAL
    &PBE
     PARAMETRIZATION Orig
    &END PBE
   &END XC_FUNCTIONAL
   &XC_GRID
    USE_FINER_GRID  T
   &END XC_GRID
  &END XC
  &POISSON
   POISSON_SOLVER  PERIODIC
   PERIODIC  XYZ
  &END POISSON
 &KPOINTS
   SCHEME  MONKHORST-PACK  8  8  8
   FULL_GRID  .TRUE.
  &END KPOINTS
 &END DFT
 &SUBSYS
  &CELL
   ABC     3.976771     3.976771     3.976771
   ALPHA_BETA_GAMMA   90.000000  90.000000  90.000000
   PERIODIC XYZ
   MULTIPLE_UNIT_CELL  1  1  1
  &END CELL
 ...
 &END SUBSYS
&END FORCE_EVAL

Structure was taken off Materials Project which is pre-optimized with 
similar settings in VASP. Usually takes <10 CELL_OPT iterations to optimize.

-T


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.
>
> Regards,
> chn
>
> [image: o.png][image: d.png]
>
>
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