[CP2K-user] [CP2K:16430] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface
Lucas Lodeiro
elunicolomo at gmail.com
Wed Jan 5 21:00:16 UTC 2022
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 (<yuangeng0821 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
>>>
>>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit
>> https://groups.google.com/d/msgid/cp2k/d824ebcb-7f45-41ec-9255-25fe50047760n%40googlegroups.com
>> <https://groups.google.com/d/msgid/cp2k/d824ebcb-7f45-41ec-9255-25fe50047760n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/239c67b8-664a-4963-a3d1-9100077254d2n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/239c67b8-664a-4963-a3d1-9100077254d2n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4PKqv43JuAe81hm8RK-Q_3SBoSLD%3D%3D5Qbf9L2QDUC1cVBA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220105/b04e836c/attachment.htm>
More information about the CP2K-user
mailing list