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exercises:2017_ethz_mmm:reaction_energy_2017

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Dehydration of ethanol

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_2017.1493309947.txt.gz · Last modified: 2020/08/21 10:15 (external edit)