[CP2K-user] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.
Nat
sf1... at gmail.com
Wed Feb 26 17:36:59 UTC 2020
Dear all:
I would like to use CP2K to run NPT water simulations that use different
functionals. I have so far used CP2K tutorials to set up simulations based
on the PBE and PBE0 functionals. The simulations that used the PBE
functional ran quite efficiently and I'm happy with the results. The
problem is that the simulations based on PBE0 are running so inefficiently
that I must have made a mistake somewhere in my input file (i.e., it will
take decades for the simulations to finish). If anyone out there is
experienced in using PBE0, I would be very grateful for any advice.
I used this tutorial to set up the simulation.
https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid
Here is my input file. I have colored the exchangeâ€“correlation functional
part blue. If anything looks a little suspect, it probably is because I
don't really know what I'm doing as far as optimizing the solver settings
or choosing the best PBE0 specifications.
&GLOBAL
PROJECT pbe0
RUN_TYPE MD
&END GLOBAL
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL_SET
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF [Ry] 800
REL_CUTOFF [Ry] 60
&END
&QS
METHOD GPW
EPS_DEFAULT 1.0E-10
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 4
&END QS
&POISSON
PERIODIC XYZ
&END
&PRINT
&E_DENSITY_CUBE OFF
&END E_DENSITY_CUBE
&MO_CUBES
NLUMO 4
NHOMO 4
WRITE_CUBE .FALSE.
&EACH
MD 10
&END
&END
&END
&SCF
SCF_GUESS ATOMIC
MAX_SCF 30
EPS_SCF 1.0E-6
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
&PRINT
&RESTART OFF
&END
&END
&END SCF
* ! Exchange-correlation approach*
&XC
! Use PBE0
&XC_FUNCTIONAL
&PBE
! 75% GGA exchange
SCALE_X 0.75
! 100% GGA correlation
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&HF
! 25 % HFX exchange
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA ../t_c_g.dat
&END
&MEMORY
MAX_MEMORY 4000
EPS_STORAGE_SCALING 0.1
&END MEMORY
&END HF
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE0
R_CUTOFF [angstrom] 16
&END
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 13.66 13.66 13.66
&END CELL
&COORD
O -7.6415350291705231E+00 6.0494971538864633E+00
8.1919697993062783E+00 H2O
H -6.6418362232982036E+00 5.9231018862335736E+00
8.4056822626120979E+00 H2O
H -8.0518670684031459E+00 6.3158684817228137E+00
9.0061271153555484E+00 H2O
O 2.6825296782034535E+01 2.0466107496669252E+01
1.7802574406580192E+01 H2O
H 2.6447741120699803E+01 2.0407102905755600E+01
1.6912157191231316E+01 H2O
H 2.6439964847387159E+01 2.1295072206802320E+01
1.8100927322697789E+01 H2O
! I have omitted most of the atoms for clarity. I have 300.
&END COORD
&TOPOLOGY
CONNECTIVITY GENERATE
&GENERATE
BONDLENGTH_MAX 7
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-NLCC-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-NLCC-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NPT_I
TEMPERATURE [K] 400.
TIMESTEP [fs] 0.5
STEPS 8000000
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END THERMOSTAT
&BAROSTAT
PRESSURE 1000.
&END BAROSTAT
&END MD
&PRINT
&CELL
&END
&RESTART_HISTORY OFF
&END
&END PRINT
&END MOTION
Thank you.
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