[CP2K-user] [CP2K:18114] GEO_OPT too long
Ednilsom Orestes
eorestes at gmail.com
Tue Nov 29 14:59:56 UTC 2022
Hi Augustin,
In this case, its important to use all-electron BS to CO2 (maybe to some Pt
atoms underneath, in the future).
Hence, I'll use GAPW with ALL potential as you recommended and promise be
back here to tell how it changes the optimization overall.
Thank you very much by the hints.
Best,
Ednilsom
Em terça-feira, 29 de novembro de 2022 às 11:40:31 UTC-3, Augustin Bussy
escreveu:
> Hi Ednilsom,
>
> I notice that you are using the GPW method together with the all-electron
> 6-311++Gxx basis set for carbon and oxygen. GPW is designed to work with
> pseudo-potentials and corresponding basis sets. I suggest you switch to the
> DZVP-MOLOPT-SR-GTH basis set for these two atomic kinds. If it is
> important to you that carbon and oxygen atoms be described at the
> all-electron level, then you should switch to the GAPW method and use the
> ALL potential for these atoms.
>
> I am not sure that this will change the convergence rate of your geometry
> optimization.
>
> Best,
> Augustin
> ------------------------------
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> Ednilsom Orestes <eore... at gmail.com>
> *Sent:* Tuesday, November 29, 2022 3:27 PM
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:18112] GEO_OPT too long
>
> Dear all,
>
> I'm performing a simple GEO_OPT test of CO2 molecule on a small (27 atoms)
> Pt(111) slab, which are freezed, by the way. But, the optimization is
> taking too long and, in most of the steps, the energy did NOT decreased.
>
> What am I doing wrong and how to improve (actually normalize) the
> optimization time in this case? Thanks in advance.
>
> &GLOBAL
> PROJECT Ptlibxc4
> RUN_TYPE GEO_OPT
> PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> STRESS_TENSOR ANALYTICAL
> &SUBSYS
> &CELL
> A 8.313195 0.000000 0.000000
> B 4.156600 7.199440 0.000000
> C 0.000000 0.000000 47.000000
> ALPHA_BETA_GAMMA 90.0 90.0 60.0
> &END CELL
> &COORD
> Pt 8.3131998680 1.5998760605 0.2625664229
> <(262)%20566-4229>
> Pt 9.6987331793 3.9996901513 0.2625664229
> <(262)%20566-4229>
> Pt 2.7710666227 1.5998760605 0.2625664229
> <(262)%20566-4229>
> Pt 5.5421332453 1.5998760605 0.2625664229
> <(262)%20566-4229>
> Pt 4.1565999340 3.9996901513 0.2625664229
> <(262)%20566-4229>
> Pt 5.5421332453 6.3995042421 0.2625664229
> <(262)%20566-4229>
> Pt 6.9276665566 3.9996901513 0.2625664229
> <(262)%20566-4229>
> Pt 8.3131998680 6.3995042421 0.2625664229
> <(262)%20566-4229>
> Pt 11.0842664906 6.3995042421 0.2625664229
> <(262)%20566-4229>
> Pt 0.0000000000 0.0000000000 2.5251328458
> Pt 5.5421332453 0.0000000000 2.5251328458
> Pt 6.9276665566 2.3998140908 2.5251328458
> Pt 2.7710666227 4.7996281816 2.5251328458
> Pt 2.7710666227 0.0000000000 2.5251328458
> Pt 4.1565999340 2.3998140908 2.5251328458
> Pt 1.3855333113 <(385)%20533-3113> 2.3998140908
> 2.5251328458
> Pt 5.5421332453 4.7996281816 2.5251328458
> Pt 8.3131998680 4.7996281816 2.5251328458
> Pt 6.9276665566 5.5995662119 4.7876992688
> <(787)%20699-2688>
> Pt 6.9276665566 0.7999380303 4.7876992688
> <(787)%20699-2688>
> Pt 4.1565999340 5.5995662119 4.7876992688
> <(787)%20699-2688>
> Pt 1.3855333113 <(385)%20533-3113> 0.7999380303
> 4.7876992688
> Pt 4.1565999340 0.7999380303 4.7876992688
> <(787)%20699-2688>
> Pt 5.5421332453 3.1997521211 4.7876992688
> <(787)%20699-2688>
> Pt 8.3131998680 3.1997521211 4.7876992688
> <(787)%20699-2688>
> Pt 9.6987331793 5.5995662119 4.7876992688
> <(787)%20699-2688>
> Pt 2.7710666227 3.1997521211 4.7876992688
> <(787)%20699-2688>
> C 5.5398760357 <(539)%20876-0357> 3.1918740289
> 6.9058747884
> O 5.4880348378 1.8992270578 7.3570952227
> O 4.4466764893 3.8794527937 7.3633313274
> &END COORD
> &KIND Pt
> BASIS_SET DZVP-MOLOPT-SR-GTH-q18
> POTENTIAL GTH-PBE-q18
> &END KIND
> &KIND C
> BASIS_SET 6-311++Gxx
> POTENTIAL GTH-PBE-q4
> &END KIND
> &KIND O
> BASIS_SET 6-311++Gxx
> POTENTIAL GTH-PBE-q6
> &END KIND
> &END SUBSYS
> &DFT
> CHARGE 0
> MULTIPLICITY 1
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
> BASIS_SET_FILE_NAME EMSL_BASIS_SETS
> POTENTIAL_FILE_NAME POTENTIAL
> &POISSON
> PERIODIC XYZ
> PSOLVER PERIODIC
> &END POISSON
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-12
> &END QS
> &MGRID
> CUTOFF 1200
> NGRIDS 4
> REL_CUTOFF 100
> &END MGRID
> &KPOINTS
> SCHEME MONKHORST-PACK 8 8 8
> &END KPOINTS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-06
> MAX_SCF 300
> ADDED_MOS 50
> &OUTER_SCF
> MAX_SCF 50
> EPS_SCF 1.0E-6
> &END OUTER_SCF
> &DIAGONALIZATION
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.070
> BETA 0.030
> NBROYDEN 8
> &END MIXING
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
> &END SCF
> &XC
> &XC_FUNCTIONAL
> &LIBXC
> FUNCTIONAL GGA_X_PBE
> &END LIBXC
> &LIBXC
> FUNCTIONAL GGA_X_PBE
> &END LIBXC
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> LONG_RANGE_CORRECTION
> PARAMETER_FILE_NAME dftd3.dat
> TYPE DFTD3
> REFERENCE_FUNCTIONAL PBE
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &XC_GRID
> XC_DERIV NN50_SMOOTH
> &END XC_GRID
> &END XC
> &END DFT
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> OPTIMIZER BFGS
> TYPE MINIMIZATION
> &END GEO_OPT
> &CONSTRAINT
> &FIXED_ATOMS
> COMPONENTS_TO_FIX XYZ
> LIST 1..27
> &END FIXED_ATOMS
> &END CONSTRAINT
> &END MOTION
>
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