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    Co

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    Dft of co graphene

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    Co

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    Dft of co graphene

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    co

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    Dft of co graphene

    Copyright:

    © All Rights Reserved
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    Download as txt, pdf, or txt
    114 views4 pages

    Co

    Uploaded by

    Missiles dodged
    Dft of co graphene

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    of 4

    Materials Studio DMol^3 version 2017

    compiled on May 19 2016 09:59:33


    ===============================================================

    ===============================================================
    Density Functional Theory Electronic Structure Program
    Copyright (c) 2016, Dassault Systemes, all rights reserved.
    Cite work using this program as:
    B. Delley, J. Chem. Phys. 92, 508 (1990).
    B. Delley, J. Chem. Phys. 113, 7756 (2000).
    DMol^3 is available as part of Materials Studio.
    ===============================================================

    DATE: May 13 16:56:25 2017

    Job started on host KALYAN

    This run uses 1 processors

    Message: License checkout of MS_dmol successful

    Basis set is read from file:


    C:\Program Files (x86)\BIOVIA\Materials Studio 17.1 x64
    Server\share\Resources\Quantum\DMol3\BASFILE_v3.5

    no INCOOR file: try ZMAT


    no ZMAT file: try CAR

    Geometry is read from file: 3D_Atomistic__2_.car

    INCOOR, atomic coordinates in au (for archive):


    ______________________________________________________________________>8

    $coordinates
    C -12.88210491660122 0.27245254908472 0.44979553378756
    O -15.66078366918215 0.40586163881719 -0.18547630169413
    $end
    ______________________________________________________________________>8

    N_atoms = 2 N_atom_types = 2

    INPUT_DMOL keywords (for archive):


    ______________________________________________________________________>8

    #Warning: no global confinement specs in BASFILE

    <--
    # Task parameters
    <--
    Calculate energy
    <--
    Symmetry on
    <--
    Max_memory 2048
    <--
    File_usage smart
    <--
    Scf_density_convergence 1.000000e-005
    <--
    Scf_charge_mixing 2.000000e-001
    <--
    Scf_diis 6 pulay
    <--
    Scf_iterations 50
    <--

    <--
    # Electronic parameters
    <--
    Spin_polarization restricted
    <--
    Charge 0
    <--
    Basis dnd
    <--
    Pseudopotential none
    <--
    Functional pwc
    <--
    Harris off
    <--
    Aux_density hexadecapole
    <--
    Integration_grid medium
    <--
    Occupation fermi
    <--
    Cutoff_Global 3.3000 angstrom
    <--

    <--
    # Print options
    <--
    Print eigval_last_it
    <--

    <--
    # Calculated properties
    <--
    ______________________________________________________________________>8

    Publications of specific relevance to this calculation:

    Density functional:
    local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992)

    Calculation is Spin_restricted

    Warning: molecule has been put into center of geometry coordinate system
    Translated by -14.27144429289168 0.33915709395096 0.13215961604672
    Molecule has been rotated to standard orientation

    Symmetry group of the molecule: c*v


    Carbon nbas= 1, z= 6, nrfn= 7, rcut= 6.24, e_ref= -0.055391 Ha
    rcore= 0.00 zval= 6.00 6.00
    n=1 L=0 occ= 2.00 e= -9.911120Ha -269.6954eV
    n=2 L=0 occ= 2.00 e= -0.477695Ha -12.9988eV
    n=2 L=1 occ= 2.00 e= -0.172177Ha -4.6852eV
    n=2 L=0 occ= 0.00 e= -1.475201Ha -40.1423eV
    n=2 L=1 occ= 0.00 e= -1.169933Ha -31.8355eV
    n=3 L=2 occ= 0.00 e= -2.722144Ha -74.0733eV
    n=3 L=2 occ= 0.00 e= -1.385417Ha -37.6991eV eliminated
    Oxygen nbas= 2, z= 8, nrfn= 7, rcut= 6.24, e_ref= -0.057481 Ha
    rcore= 0.00 zval= 8.00 8.00
    n=1 L=0 occ= 2.00 e= -18.745931Ha -510.1029eV
    n=2 L=0 occ= 2.00 e= -0.862748Ha -23.4766eV
    n=2 L=1 occ= 4.00 e= -0.329169Ha -8.9571eV
    n=2 L=0 occ= 0.00 e= -2.129999Ha -57.9603eV
    n=2 L=1 occ= 0.00 e= -1.593382Ha -43.3582eV
    n=3 L=2 occ= 0.00 e= -2.722144Ha -74.0733eV
    n=3 L=2 occ= 0.00 e= -1.385417Ha -37.6991eV eliminated

    Point group symmetry c4v symmetry orbital prototypes generated (SYMDEC)

    Symmetry orbitals c4v ! nsym ihmi icax nfmt ipr


    n norb representation
    1 12 a1.1
    2 2 b1.1
    3 2 b2.1
    4 6 e.1
    5 6 e.2
    total number of valence orbitals: 28

    molecule charge= 0.0 active electron number= 14.0


    (without charge= 14.0)

    extra disk use on option Direct_scf off 0 Mbytes

    real array elements, matrices vectors etc: 0.8 MB


    integer arrays : 0.0 MB
    min recommended for all-incl workspace : 1.3 MB
    Total memory allocated for arrays : 3.9 MB
    Memory for temporary file storage on disk : 0.2 MB
    Total memory allocated : 4.1 MB
    Max memory requested : 2048.0 MB

    Total Energy Binding E Cnvgnce Time Iter


    Ef -112.362058Ha -0.3728760Ha 2.00E-01 0.0m 1
    Ef -112.328430Ha -0.3392487Ha 1.14E-01 0.0m 2
    Ef -112.323506Ha -0.3343244Ha 5.96E-02 0.0m 3
    Ef -112.324709Ha -0.3355269Ha 7.23E-02 0.0m 4
    Ef -112.321034Ha -0.3318522Ha 5.30E-03 0.0m 5
    Ef -112.320979Ha -0.3317969Ha 2.39E-03 0.0m 6
    Ef -112.320972Ha -0.3317906Ha 1.33E-03 0.0m 7
    Ef -112.320971Ha -0.3317896Ha 4.73E-04 0.0m 8
    Ef -112.320971Ha -0.3317896Ha 1.14E-04 0.0m 9
    Ef -112.320971Ha -0.3317896Ha 6.35E-05 0.0m 10
    Ef -112.320971Ha -0.3317897Ha 1.20E-05 0.0m 11
    Ef -112.320971Ha -0.3317897Ha 8.91E-06 0.0m 12
    Message: SCF converged

    Energy of Highest Occupied Molecular Orbital: -0.34335Ha -9.343eV


    Energy of Lowest Unoccupied Molecular Orbital: -0.17220Ha -4.686eV

    HOMO is orbital number 7


    LUMO is orbital number 8

    state eigenvalue occupation


    (au) (ev)

    1 + 1 a1.1 -18.708302 -509.079 2.000


    2 + 2 a1.1 -9.990553 -271.857 2.000
    3 + 3 a1.1 -0.905112 -24.629 2.000
    4 + 4 a1.1 -0.525674 -14.304 2.000
    5 + 1 e.1 -0.344851 -9.384 2.000
    6 + 1 e.2 -0.344851 -9.384 2.000
    7 + 5 a1.1 -0.343355 -9.343 2.000
    8 + 2 e.1 -0.172204 -4.686 0.000
    9 + 2 e.2 -0.172204 -4.686 0.000
    10 + 6 a1.1 0.050884 1.385 0.000
    13 + 3 e.1 0.442740 12.048 0.000
    14 + 3 e.2 0.442740 12.048 0.000
    21 + 1 b2.1 1.279535 34.818 0.000
    22 + 1 b1.1 1.279550 34.818 0.000

    Orbital occupation is:


    5 a1( 2)
    0 b1( 2)
    0 b2( 2)
    1 e( 4)
    Total number electrons: 14.0

    Energy components:
    Sum of atomic energies = -111.9891817Ha
    Kinetic = -0.6693783Ha
    Electrostatic = 0.1766551Ha
    Exchange-correlation = 0.0480613Ha
    Spin polarization = 0.1128721Ha
    Ef -112.320971Ha -0.3317897Ha 6.58E-06 0.0m 13

    df binding energy -0.3317897Ha -9.02846eV -208.205kcal/mol

    +++ Entering Properties Section +++

    Message: License checkin of MS_dmol successful

    Message: DMol3 job finished successfully

    time all done 0.03m 1.77s

    DMol3.pl message: DMol3 job finished in 0 hr 0 min 11 sec.

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