[CP2K-user] Problems in geometry optimization

Chn chen... at gmail.com
Thu Aug 29 13:37:18 UTC 2019


Dear Travis,
Thanks for your guidance about the input files! To set KPOINTS is really 
helpful about the distortion problem though the crystal optimization 
results have about 0.0x Ångstrom error compared with the result found in 
Materials Project. Hope this could be a reasonable result.
Regards,
chn

在 2019年8月28日星期三 UTC+8下午11:09:03,Travis写道:
>
> 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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