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# Crystalline aluminum : computation of the total energy
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# Determination of the surface energy of aluminum :
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# convergence with respect to the number of vacuum layers.
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#Definition of the unit cell
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acell 3*7.50559090E+00 # Lattice parameters of bulk aluminum
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#Definition of occupation numbers
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#Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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#Definition of the atom types
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ntypat 1 # There is only one type of atom
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znucl 13 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Aluminum
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#Definition of the atoms
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natom 3 # Three atoms per cell: three aluminum layers and some vacuum
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typat 3*1 # These atoms are of type 1, that is, Aluminum
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3*0.0 # Triplet giving the CARTESIAN coordinates of atom 1.
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0.0 2*3.75279545 # Triplet giving the CARTESIAN coordinates of atom 2.
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2*0.0 7.5055909 # Triplet giving the CARTESIAN coordinates of atom 3.
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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#Definition of the planewave basis set
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ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the SCF procedure
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nstep 6 # Maximal number of SCF cycles