mirror of https://github.com/QMCPACK/qmcpack.git
94 lines
2.8 KiB
Plaintext
94 lines
2.8 KiB
Plaintext
# Cubic Boron Nitride : primitive cell orbitals
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#
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# Definition of the unit cell
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# BN lattice constant near experimental volume
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acell 3*6.839904
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# FCC lattice vectors
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rprim 0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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# Definition of the atom types
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ntypat 2 # There is only one type of atom
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znucl 5 7 # 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 Silicon.
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# Definition of the atoms
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natom 2 # There are two atoms
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# They both of type boron and nitrogen
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typat 1 2
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xred
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0.0000 0.0000 0.0000 # B1
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0.2500 0.2500 0.2500 # N1
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# Definition of the planewave basis set
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ecut 200.0 # Maximal kinetic energy cut-off, in Hartree
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# Allow non-primitive unit cell
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chkprim 0
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#Definition of the k-point grid
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##################################
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# USE THESE FOR CASINO OUTPUT!!! #
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##################################
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kptopt 0 # Manual k-points
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nkpt 32
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istwfk 32*1
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wtk 32*1
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kpt
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0.25000 0.25000 0.25000
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0.25000 0.50000 0.50000
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0.25000 -0.25000 -0.25000
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0.25000 0.00000 0.00000
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0.50000 0.50000 0.25000
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0.50000 -0.25000 0.50000
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0.50000 0.00000 -0.25000
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0.50000 0.25000 0.00000
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-0.25000 -0.25000 0.25000
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-0.25000 0.00000 0.50000
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-0.25000 0.25000 -0.25000
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-0.25000 0.50000 0.00000
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0.00000 0.00000 0.25000
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0.00000 0.25000 0.50000
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0.00000 0.50000 -0.25000
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0.00000 -0.25000 0.00000
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0.50000 0.25000 0.50000
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0.50000 0.50000 -0.25000
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0.50000 -0.25000 0.00000
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0.50000 0.00000 0.25000
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-0.25000 0.50000 0.50000
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-0.25000 -0.25000 -0.25000
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-0.25000 0.00000 0.00000
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-0.25000 0.25000 0.25000
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0.00000 -0.25000 0.50000
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0.00000 0.00000 -0.25000
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0.00000 0.25000 0.00000
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0.00000 0.50000 0.25000
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0.25000 0.00000 0.50000
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0.25000 0.25000 -0.25000
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0.25000 0.50000 0.00000
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0.25000 -0.25000 0.25000
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prtwf 1
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# Definition of the SCF procedure
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nstep 100 # Maximal number of SCF cycles
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toldfe 1.0d-12 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of total energy
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# differ by less than toldfe (in Hartree)
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diemac 2.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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# ixc 23 # Wu-Cohen
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ixc 7 # LDA
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