mirror of https://github.com/QMCPACK/qmcpack.git
79 lines
3.2 KiB
Plaintext
79 lines
3.2 KiB
Plaintext
&control
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calculation = 'nscf'
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restart_mode='from_scratch',
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prefix='NiO-fcc',
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tstress = .true.
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tprnfor = .true.
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pseudo_dir = 'pw_pseudo/',
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outdir='./out',
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/
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&system
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ibrav = 0,
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celldm(1) = 7.8811,
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nat = 4,
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ntyp = 3,
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ecutwfc = 400,
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lda_plus_u = .true.,
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Hubbard_U(2) = 6.5,
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Hubbard_U(3) = 6.5,
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occupations='smearing',
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smearing='mv', degauss=0.002,
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nspin=2,
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starting_magnetization(2)= 1.0,
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starting_magnetization(3)=-1.0,
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nosym=.true.
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noinv=.true.
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/
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&electrons
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mixing_beta = 0.7
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conv_thr = 1.0d-10
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diagonalization = 'cg'
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/
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CELL_PARAMETERS
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0.50 0.50 1.00
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0.00 0.50 -0.50
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0.50 0.00 -0.50
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ATOMIC_SPECIES
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O 1. O.ncpp
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Ni 1. Ni.opt.upf
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Ni1 1. Ni.opt.upf
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ATOMIC_POSITIONS crystal
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O 0.75 0.25 0.25
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O 0.25 0.75 0.75
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Ni 0.0 0.0 0.0
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Ni1 0.5 0.5 0.5
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K_POINTS {crystal}
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32
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-0.43750000000000 -0.40625000000000 0.46875000000000 1.00000000000000
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-0.43750000000000 0.09375000000000 -0.03125000000000 1.00000000000000
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-0.37500000000000 -0.06250000000000 -0.31250000000000 1.00000000000000
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-0.37500000000000 0.43750000000000 0.18750000000000 1.00000000000000
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-0.31250000000000 -0.21875000000000 0.40625000000000 1.00000000000000
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-0.31250000000000 0.28125000000000 -0.09375000000000 1.00000000000000
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-0.25000000000000 -0.37500000000000 0.12500000000000 1.00000000000000
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-0.25000000000000 0.12500000000000 -0.37500000000000 1.00000000000000
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-0.18750000000000 -0.03125000000000 0.34375000000000 1.00000000000000
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-0.18750000000000 0.46875000000000 -0.15625000000000 1.00000000000000
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-0.12500000000000 -0.18750000000000 0.06250000000000 1.00000000000000
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-0.12500000000000 0.31250000000000 -0.43750000000000 1.00000000000000
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-0.06250000000000 -0.34375000000000 -0.21875000000000 1.00000000000000
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-0.06250000000000 0.15625000000000 0.28125000000000 1.00000000000000
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0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000
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0.00000000000000 0.50000000000000 0.50000000000000 1.00000000000000
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0.06250000000000 -0.15625000000000 -0.28125000000000 1.00000000000000
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0.06250000000000 0.34375000000000 0.21875000000000 1.00000000000000
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0.12500000000000 -0.31250000000000 0.43750000000000 1.00000000000000
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0.12500000000000 0.18750000000000 -0.06250000000000 1.00000000000000
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0.18750000000000 -0.46875000000000 0.15625000000000 1.00000000000000
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0.18750000000000 0.03125000000000 -0.34375000000000 1.00000000000000
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0.25000000000000 -0.12500000000000 0.37500000000000 1.00000000000000
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0.25000000000000 0.37500000000000 -0.12500000000000 1.00000000000000
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0.31250000000000 -0.28125000000000 0.09375000000000 1.00000000000000
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0.31250000000000 0.21875000000000 -0.40625000000000 1.00000000000000
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0.37500000000000 -0.43750000000000 -0.18750000000000 1.00000000000000
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0.37500000000000 0.06250000000000 0.31250000000000 1.00000000000000
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0.43750000000000 -0.09375000000000 0.03125000000000 1.00000000000000
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0.43750000000000 0.40625000000000 -0.46875000000000 1.00000000000000
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0.50000000000000 -0.25000000000000 -0.25000000000000 1.00000000000000
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0.50000000000000 0.25000000000000 0.25000000000000 1.00000000000000
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