[CP2K-user] [CP2K:18112] GEO_OPT too long
Augustin Bussy
augustin.bussy at chem.uzh.ch
Tue Nov 29 14:40:25 UTC 2022
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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ednilsom Orestes <eorestes at gmail.com>
Sent: Tuesday, November 29, 2022 3:27 PM
To: cp2k <cp2k 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
Pt 9.6987331793 3.9996901513 0.2625664229
Pt 2.7710666227 1.5998760605 0.2625664229
Pt 5.5421332453 1.5998760605 0.2625664229
Pt 4.1565999340 3.9996901513 0.2625664229
Pt 5.5421332453 6.3995042421 0.2625664229
Pt 6.9276665566 3.9996901513 0.2625664229
Pt 8.3131998680 6.3995042421 0.2625664229
Pt 11.0842664906 6.3995042421 0.2625664229
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 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
Pt 6.9276665566 0.7999380303 4.7876992688
Pt 4.1565999340 5.5995662119 4.7876992688
Pt 1.3855333113 0.7999380303 4.7876992688
Pt 4.1565999340 0.7999380303 4.7876992688
Pt 5.5421332453 3.1997521211 4.7876992688
Pt 8.3131998680 3.1997521211 4.7876992688
Pt 9.6987331793 5.5995662119 4.7876992688
Pt 2.7710666227 3.1997521211 4.7876992688
C 5.5398760357 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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