mirror of https://github.com/QMCPACK/qmcpack.git
74 lines
1.4 KiB
Plaintext
74 lines
1.4 KiB
Plaintext
&control
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calculation = 'scf'
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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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verbosity = 'high'
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/
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&system
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ibrav=0,
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nat=32,
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ntyp = 3,
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ecutwfc=1,
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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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/
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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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/
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CELL_PARAMETERS
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7.8811 7.8811 0
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-7.8811 7.8811 0
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0 0 15.7622
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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 0.5 0 0.25
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O 0 0 0.75
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O 0.25 0.25 0.5
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O 0.5 0.5 0.25
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O 0.75 0.25 0
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O 0 0.5 0.75
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O 0.25 0.75 0.5
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O 0.75 0.75 0
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O 0 0 0.25
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O 0.25 0.25 0
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O 0.5 0 0.75
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O 0.75 0.25 0.5
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O 0 0.5 0.25
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O 0.25 0.75 0
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O 0.5 0.5 0.75
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O 0.75 0.75 0.5
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Ni 0 0 0
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Ni 0 0.5 0
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Ni 0.25 0.25 0.75
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Ni 0.5 0 0.5
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Ni 0.5 0.5 0.5
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Ni 0.75 0.25 0.25
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Ni 0.25 0.75 0.75
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Ni 0.75 0.75 0.25
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Ni1 0.5 0 0
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Ni1 0 0 0.5
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Ni1 0.25 0.25 0.25
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Ni1 0.5 0.5 0
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Ni1 0.75 0.25 0.75
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Ni1 0 0.5 0.5
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Ni1 0.25 0.75 0.25
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Ni1 0.75 0.75 0.75
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K_POINTS automatic
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1 1 1 0 0 0
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