[CP2K-user] Problems in geometry optimization

Travis polla... at gmail.com
Thu Aug 29 15:03:25 UTC 2019


Hi,

Small differences should be expected, in much the same way that bond 
lengths in even simple molecules will differ slightly if the geometry is 
optimized with 6-31G* versus 6-31+G*.

-T

On Thursday, August 29, 2019 at 10:37:18 AM UTC-3, Chn wrote:
>
> 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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