exercises:2017_ethz_mmm:reaction_energy_2017
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Dehydration of ethanol
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&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_2017.1493309947.txt.gz · Last modified: 2020/08/21 10:15 (external edit)