exercises:2017_ethz_mmm:reaction_energy_2017
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Bond energy of ethylene
The input file is shown below:
&GLOBAL
PROJECT Si_bulk8
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&CELL
A 5.430697500 0.000000000 0.000000000
B 0.000000000 5.430697500 0.000000000
C 0.000000000 0.000000000 5.430697500
&END CELL
&COORD
Si 0.000000000 0.000000000 0.000000000
Si 0.000000000 2.715348700 2.715348700
Si 2.715348700 2.715348700 0.000000000
Si 2.715348700 0.000000000 2.715348700
Si 4.073023100 1.357674400 4.073023100
Si 1.357674400 1.357674400 1.357674400
Si 1.357674400 4.073023100 4.073023100
Si 4.073023100 4.073023100 1.357674400
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
NGRIDS 4
CUTOFF 300
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 300
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL
The main sections in the input file are:
- ''GLOBAL'': contains general options for the
CP2Krun, such as the name of the job, the type of run etc. - ''FORCE_EVAL'': contains all parameters associated with the evaluation of forces on atoms, this includes the initial atomic coordinates.
We look at each section in detail. The GLOBAL section in
Si_bulk8.inp is presented below:
&GLOBAL PROJECT Si_bulk8 RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW &END GLOBAL
We will be doing a static energy and force calculation, in this
case, we must set ''RUNTYPE'' to ENERGY_FORCE. Keyword ''PROJECT'' is an
alias for PROJECT_NAME, which sets the root-name of the
calculation, in this case Si_bulk8. Any output files automatically
generated by CP2K will have the name prefixed by
Si_bulk8. ''PRINT_LEVEL'' controls the default verbosity of the main
output of CP2K, in this example, it is set to “low”. The
verbosity of the output can be fine-tuned by overriding this setting
in each individual subsection of the input.
We now explain the section FORCE_EVAL line-by-line.
METHOD Quickstep
The keyword ''METHOD'' chooses the method for evaluating the forces on
atoms to QUICKSTEP, i.e. Density Functional Theory using the
Gaussian and Planewaves (GPW) method.
&FORCE_EVAL ! This section defines method for calculating energy and forces
METHOD Quickstep ! Electronic structure method (DFT,...)
&DFT
&POISSON ! Solver requested for non periodic calculations
PERIODIC NONE
PSOLVER WAVELET ! Type of solver
&END POISSON
&QS ! Parameters needed to set up the Quickstep framework
METHOD GAPW ! Method: gaussian and augmented plane waves
&END QS
&XC ! Parametes needed to compute the electronic exchange potential
&XC_FUNCTIONAL NONE ! No xc functional
&END XC_FUNCTIONAL
&HF ! Hartree Fock exchange. In this case is 100% (no fraction specified).
&SCREENING ! Screening of the electronic repulsion up to the given threshold.
EPS_SCHWARZ 1.0E-10 ! Threshold specification
&END SCREENING
&END HF
&END XC
&END DFT
&SUBSYS ! This section defines the system
&CELL ! Unit cell set up
PERIODIC NONE ! Non periodic calculation
ABC 10 10 10 ! Lengths of the cell vectors A, B, and C
&END CELL
&COORD ! This section specify all the atoms and their coordinates
H 2.468 3.488 4.000
C 3.534 3.516 4.000
C 4.715 3.514 4.000
H 5.782 3.482 4.000
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END TOPOLOGY
&KIND H ! potential and basis for H
&BASIS
3
1 0 0 3 1
12.25200000 0.02282200
1.86870000 0.15564000
0.41821000 0.48898000
1 0 0 1 1
0.10610000 1.00000000
1 1 1 1 1
1.00000000 1.00000000
&END
POTENTIAL ALL
&POTENTIAL
1 0 0
0.20000000 0
&END
&END KIND
&KIND C ! potential and basis for C
&BASIS
5
1 0 0 6 2
1252.60000000 0.00557360 0.00000000
188.57000000 0.04149600 -0.00027440
42.83900000 0.18263000 -0.00255830
11.81800000 0.46129000 -0.03337500
3.55670000 0.44931000 -0.08730500
0.54258000 0.00000000 0.53415000
1 0 0 1 1
0.16058000 1.00000000
1 1 1 3 1
9.14260000 0.04449900
1.92980000 0.23108000
0.52522000 0.51227000
1 1 1 1 1
0.13608000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
&END
POTENTIAL ALL
&POTENTIAL
4 2 0
0.34883045 0
&END
&END KIND
&END SUBSYS
&END FORCE_EVAL ! This section defines method for calculating energy and forces
&GLOBAL ! Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM
PRINT_LEVEL LOW ! Global print level
PROJECT c2h4 ! Name of the project. This word will appear as part of a name of all ouput files (except main ouput file, specified with -o option)
RUN_TYPE GEO_OPT ! Geometry optimization
&END GLOBAL
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