[CP2K-user] [CP2K:16646] Re: Weird movement of Pt (fcc 111) layers with one OH radical on top

[GENG YUAN]

Dear Marcella,

Many thanks for your suggestion, I will try different sizes of the slab to 
see.

Sincerely,
Geng

在2022年2月28日星期一 UTC-5 12:18:49<Marcella Iannuzzi> 写道：

> Dear GENG YUAN
>
> I suspect that the lateral size of the slab is too small. 
> You probably need to use either a larger model or k-points.
> Regards
> Marcella
>
> On Monday, February 28, 2022 at 5:20:02 PM UTC+1 GENG YUAN wrote:
>
>> Dear CP2K users,
>>
>> I am performing geometry optimizations for Pt slab (fcc111) with one 
>> hydroxyl (OH) radical on top. First, the cell optimization of bulk Pt 
>> (fcc111) is performed and successfully converged (Pt_cellopt.xyz). 
>> However, when I put one OH radical on Pt 111 to perform geometry 
>> optimization, I observed a weird movement of the top Pt layers although the 
>> geo-optimization converged (attached: Pt111_oh.xyz). We fixed the bottom 
>> three layers, only allowing the top three layers to relax during 
>> optimization. You could see the movement of the top layers of Pt which 
>> significantly changes its lattice structure. 
>> At this point, we doubt whether this output is reasonable. We are 
>> thinking that we may be missing something about the settings in the input 
>> file but we are running out of ideas.
>> The input and output files are attached (com.inp, com.out), the original 
>> coordinate file is also attached (oricoor_Ptoh.xyz). Any advice is welcome!
>> ----------------------------------------------------------------------
>> Our input file is also written below for your convenience.
>> &GLOBAL
>>   PROJECT com_geo
>>   RUN_TYPE GEO_OPT
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>> &FORCE_EVAL
>>   METHOD QS
>>   &SUBSYS
>>     &CELL
>>       ABC 10.608 9.653 23.866
>>       SYMMETRY ORTHORHOMBIC 
>>     &END CELL
>>     &TOPOLOGY
>>      COORD_FILE_NAME ./oricoor_Ptoh.xyz
>>      COORDINATE xyz
>>     &END
>>     &KIND Pt
>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>       POTENTIAL GTH-PBE-q18
>>     &END KIND
>>     &KIND H
>>       BASIS_SET TZV2P-MOLOPT-GTH
>>       POTENTIAL GTH-PBE-q1
>>     &END KIND
>>     &KIND O
>>       BASIS_SET TZV2P-MOLOPT-GTH
>>       POTENTIAL GTH-PBE-q6
>>     &END KIND
>>   &END SUBSYS
>>   &DFT
>>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>>     LSD
>>     MULTIPLICITY 2
>>     &QS
>>       EPS_DEFAULT 1.0E-12
>>     &END QS
>>     &MGRID
>>       CUTOFF 400
>>       NGRIDS 5
>>       REL_CUTOFF 40
>>     &END MGRID
>>     &SCF
>>       SCF_GUESS ATOMIC
>>       EPS_SCF 1.0E-06
>>       MAX_SCF 200
>>       ADDED_MOS 100
>>       &OUTER_SCF
>>         MAX_SCF 50
>>         EPS_SCF 1.0E-6
>>       &END
>>       &DIAGONALIZATION T
>>         ALGORITHM STANDARD
>>       &END DIAGONALIZATION
>>       &MIXING T
>>         METHOD BROYDEN_MIXING
>>         ALPHA 0.1
>>         NBROYDEN 8
>>       &END MIXING
>>       &SMEAR ON
>>         METHOD FERMI_DIRAC
>>         ELECTRONIC_TEMPERATURE [K] 500
>>       &END SMEAR
>>       &PRINT
>>         &RESTART ON
>>         &END RESTART
>>       &END PRINT
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL
>>          &LIBXC
>>            FUNCTIONAL XC_GGA_X_PBE_R
>>          &END
>>          &LIBXC
>>            FUNCTIONAL XC_GGA_C_PBE
>>          &END
>>       &END XC_FUNCTIONAL
>>       &VDW_POTENTIAL
>>          POTENTIAL_TYPE PAIR_POTENTIAL
>>          &PAIR_POTENTIAL
>>             LONG_RANGE_CORRECTION
>>             PARAMETER_FILE_NAME dftd3.dat
>>             TYPE DFTD3
>>             REFERENCE_FUNCTIONAL revPBE
>>          &END PAIR_POTENTIAL
>>        &END VDW_POTENTIAL
>>        &XC_GRID
>>         XC_DERIV NN50_SMOOTH
>>        &END XC_GRID
>>     &END XC
>>   &END DFT
>> &END FORCE_EVAL
>> &MOTION
>>   &GEO_OPT
>>     TYPE MINIMIZATION
>>     MAX_DR    1.0E-03
>>     MAX_FORCE 1.0E-03
>>     RMS_DR    1.0E-03    
>>     RMS_FORCE 1.0E-03
>>     MAX_ITER 500
>>     OPTIMIZER BFGS
>>   &END GEO_OPT
>>   &CONSTRAINT
>>     &FIXED_ATOMS
>>       COMPONENTS_TO_FIX XYZ
>>       LIST 1..48
>>     &END FIXED_ATOMS
>>   &END CONSTRAINT
>> &END MOTION  
>> ------------------------------------------------
>> Below are some screenshots showing the weird movement of Pt layers during 
>> Geometry optimization.
>> [image: before.png][image: after.png]
>>
>> Many thanks,
>> Sincerely,
>> Geng
>>
>

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