[CP2K-user] [CP2K:16432] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface
GENG YUAN
yuangeng0821 at gmail.com
Wed Jan 5 21:25:18 UTC 2022
Dear Lucas,
Many thanks for your information. I didn't notice that the EPS_SCF value
under &OUTER_SCF section was still the old value, I will change it the same
as the EPS_SCF value under &SCF section.
I will also try to run another test using EPS_DEFAULT 1e-16 to see how the
performance looks like.
Sincerely - Geng
在2022年1月5日星期三 UTC-5 16:00:28<Lucas Lodeiro> 写道：
> Hi,
>
> I usually set the same EPS_SCF value at the SCF and OUTER_SCF section.
> Also, I read somewhere (I do not remember), EPS_SCF cannot be less than the
> square root of EPS_DEFAULT. I guess EPS_DEFAULT 1E-16 and EPS_SCF 1E-8
> could converge with less cycles, but the time amount per cycle will be
> higher.
>
> regards - Lucas
>
> El mié, 5 ene 2022 a las 17:49, GENG YUAN (<yuange... at gmail.com>)
> escribió:
>
>> 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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