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Bulk-input-cp2k

This document provides a sample input file for the CP2K software, detailing the configuration for a molecular dynamics simulation using the Quickstep method for DFT calculations. It includes settings for the grid, SCF, and various print options, as well as the specification of the system's cell dimensions and atomic coordinates for magnesium and oxygen. Additionally, it outlines the basis sets and potentials used for different elements in the simulation.

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stsun82
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11 views

Bulk-input-cp2k

This document provides a sample input file for the CP2K software, detailing the configuration for a molecular dynamics simulation using the Quickstep method for DFT calculations. It includes settings for the grid, SCF, and various print options, as well as the specification of the system's cell dimensions and atomic coordinates for magnesium and oxygen. Additionally, it outlines the basis sets and potentials used for different elements in the simulation.

Uploaded by

stsun82
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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sample cp2k input with comments

&FORCE_EVAL
METHOD Quickstep
&DFT
UKS
BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
WFN_RESTART_FILE_NAME x-RESTART.wfn
&MGRID
CUTOFF 300
&END MGRID
&QS
WF_INTERPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
EPS_SCF 1.E-6
SCF_GUESS RESTART
MAX_SCF 400
&OT T
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
LINESEARCH 3PNT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
# &TOPOLOGY_INFO
# XYZ_INFO T
# &END TOPOLOGY_INFO
# &V_HARTREE_CUBE
# FILENAME ./rut_elpot
# &END V_HARTREE_CUBE
# &E_DENSITY_CUBE
# FILENAME ./rut_density
# &END E_DENSITY_CUBE
# &MO_CUBES
# WRITE_CUBE T
# NHOMO 2
# NLUMO 1
# &END MO_CUBES
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 8.4 8.4 8.4
UNIT SCALED_ANGSTROM
&END CELL
&COORD
Mg 0 0 0
Mg 0.25 0.25 0
Mg 0.25 0 0.25
Mg 0 0.25 0.25
O 0.25 0 0
O 0 0.25 0
O 0 0 0.25
O 0.25 0.25 0.25
Mg 0.5 0 0
Mg 0.75 0.25 0
Mg 0.75 0 0.25
Mg 0.5 0.25 0.25
O 0.75 0 0
O 0.5 0.25 0
O 0.5 0 0.25
O 0.75 0.25 0.25
Mg 0 0.5 0
Mg 0.25 0.75 0
Mg 0.25 0.5 0.25
Mg 0 0.75 0.25
O 0.25 0.5 0
O 0 0.75 0
O 0 0.5 0.25
O 0.25 0.75 0.25
Mg 0.5 0.5 0
Mg 0.75 0.75 0
Mg 0.75 0.5 0.25
Mg 0.5 0.75 0.25
O 0.75 0.5 0
O 0.5 0.75 0
O 0.5 0.5 0.25
O 0.75 0.75 0.25
Mg 0 0 0.5
Mg 0.25 0.25 0.5
Mg 0.25 0 0.75
Mg 0 0.25 0.75
O 0.25 0 0.5
O 0 0.25 0.5
O 0 0 0.75
O 0.25 0.25 0.75
Mg 0.5 0 0.5
Mg 0.75 0.25 0.5
Mg 0.75 0 0.75
Mg 0.5 0.25 0.75
O 0.75 0 0.5
O 0.5 0.25 0.5
O 0.5 0 0.75
O 0.75 0.25 0.75
Mg 0 0.5 0.5
Mg 0.25 0.75 0.5
Mg 0.25 0.5 0.75
Mg 0 0.75 0.75
O 0.25 0.5 0.5
O 0 0.75 0.5
O 0 0.5 0.75
O 0.25 0.75 0.75
Mg 0.5 0.5 0.5
Mg 0.75 0.75 0.5
Mg 0.75 0.5 0.75
Mg 0.5 0.75 0.75
O 0.75 0.5 0.5
O 0.5 0.75 0.5
O 0.5 0.5 0.75
O 0.75 0.75 0.75
&END COORD
&KIND Mg
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q10
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT MgO-bulk
RUN_TYPE GEO_OPT
# RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 200
MAX_FORCE 0.0009725
OPTIMIZER BFGS
&END GEO_OPT
# &CONSTRAINT
# &FIXED_ATOMS
# RANGE 145 192
# &END FIXED_ATOMS
# &END CONSTRAINT
&END MOTION

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