[CP2K-user] [CP2K:16430] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface
GENG YUAN
yuangeng0821 at gmail.com
Wed Jan 5 20:49:05 UTC 2022
Dear Fabian,
Many thanks for your advice!
I decrease eps_scf (under &SCF section) to 1e-8 (the old setting is 1e-6)
and found that this didn't improve the convergence of the cell
optimization. It took 433 steps to converge, and the overall simulation
running time also increased.
Attached are the new input, output, and trajectory for your reference.
Please let me know if any thoughts.
Sincerely,
Geng
在2022年1月3日星期一 UTC-5 16:03:37<fabia... at gmail.com> 写道：
> 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.
> [image: beforecellopt_view1.png][image: aftercellopt_view1.png]
> Top view before cell optimization
> Top view after cell optimization
>
> [image: beforecellopt_view2.png][image: aftercellopt_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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