[CP2K-user] [CP2K:16432] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface

lorenzo briccolani lore.bricco.184 at gmail.com
Wed Jan 5 21:50:00 UTC 2022
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Also there is the option EXTRAPOLATION PS under QS section which reads the
density directly from the previous scf cycle.

Ps not available for k points

On Wed, 5 Jan 2022 at 22:25, GENG YUAN <yuangeng0821 at gmail.com> wrote:

> 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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