exercises:2017_ethz_mmm:reaction_energy_2017
This is an old revision of the document!
Bond energy of ethylene
The input file is shown below:
&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
exercises/2017_ethz_mmm/reaction_energy_2017.1493286362.txt.gz · Last modified: (external edit)
