[CP2K-user] [CP2K:16423] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface
Fabian Ducry
fabianducry at gmail.com
Mon Jan 3 21:03:31 UTC 2022
Dear Geng,
You should decrease eps_scf to 1e-7 or 1e-8. The default 1e-6 is good
for the initial stage of the optimization, when the forces/pressure are
still large. Later on this should be adjusted, especially if you request
such tight convergence criteria in &CELL_opt. Decreasing this value
reduces the noise in the forces and improves the convergence of the cell
optimization.
Cheers,
Fabian
On 03.01.2022 21:40, GENG YUAN wrote:
> Here are the screenshots.
> beforecellopt_view1.pngaftercellopt_view1.png
> Top view before cell optimization
> Top view after cell optimization
>
> beforecellopt_view2.pngaftercellopt_view2.png
> Another view before cell optimization
> Another view after cell optimization
>
> Sincerely,
> Geng
>
> 在2022年1月3日星期一 UTC-5 15:34:56<GENG YUAN> 写道:
>
> Dear CP2K Users,
>
> Hope you are going great and happy new year.
>
> I am running the cell optimization for a single bulk Pt (134
> atoms) with fcc 111 surface. By checking my output file, I notice
> that the cell optimization takes 446 steps to converge (which is
> almost close to the maximum number of optimization steps:500).
> Besides, a certain degree of structure deformation is observed
> during optimization (please see the attached files and screenshots).
>
> I am wondering if there are any other ways to let the cell
> optimization converge faster (in other words, converge in fewer
> steps) and whether the above-mentioned deformation looks reasonable?
> Below is the input: (attached are input file, output file,
> original coordinate, trajectory, and the screenshots of the
> trajectory)
> ------------------------------------------------------------
> &GLOBAL
> PROJECT Pt_cellopt
> RUN_TYPE CELL_OPT
> PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> STRESS_TENSOR ANALYTICAL
> &SUBSYS
> &CELL
> ABC 13.7 13.7 13.7
> SYMMETRY CUBIC
> &CELL_REF
> ABC 13.7*1.5 13.7*1.5 13.7*1.5
> &END
> &END CELL
> &TOPOLOGY
> COORD_FILE_NAME ./Pt134.xyz
> COORDINATE xyz
> &END
> &KIND Pt
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q18
> &END KIND
> &END SUBSYS
> &DFT
> BASIS_SET_FILE_NAME ./BASIS_MOLOPT
> POTENTIAL_FILE_NAME ./GTH_POTENTIALS
> &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
> &CELL_OPT
> EXTERNAL_PRESSURE 0
> TYPE DIRECT_CELL_OPT
> KEEP_SYMMETRY TRUE
> MAX_DR 1.0E-05
> MAX_FORCE 1.0E-05
> RMS_DR 1.0E-05
> RMS_FORCE 1.0E-05
> MAX_ITER 500
> OPTIMIZER BFGS
> &END CELL_OPT
> &END MOTION
>
> Many thanks in advance,
> Sincerely,
> Geng
>
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