mirror of https://github.com/QMCPACK/qmcpack.git
170 lines
4.2 KiB
Plaintext
170 lines
4.2 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=128,
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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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11.82165 3.94055 15.7622
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11.82165 3.94055 -15.7622
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-3.94055 19.70275 0
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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 0.3125 0.0625 0.125
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O 0.34375 0.34375 0.0625
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O 0.21875 0.21875 0.3125
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O 0.25 0.5 0.25
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O 0.875 0.125 0
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O 0.75 0 0.25
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O 0.78125 0.28125 0.1875
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O 0.65625 0.15625 0.4375
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O 0.6875 0.4375 0.375
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O 0.375 0.625 0
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O 0.28125 0.78125 0.1875
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O 0.09375 0.09375 0.5625
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O 0.125 0.375 0.5
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O 0.15625 0.65625 0.4375
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O 0.1875 0.9375 0.375
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O 0.8125 0.5625 0.125
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O 0.71875 0.71875 0.3125
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O 0.53125 0.0312500000000001 0.6875
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O 0.5625 0.3125 0.625
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O 0.59375 0.59375 0.5625
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O 0.625 0.875 0.5
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O 0 0.25 0.75
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O 0.03125 0.53125 0.6875
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O 0.0624999999999999 0.8125 0.625
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O 0.84375 0.84375 0.0625
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O 0.4375 0.1875 0.875
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O 0.46875 0.46875 0.8125
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O 0.5 0.75 0.75
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O 0.90625 0.40625 0.9375
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O 0.9375 0.6875 0.875
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O 0.96875 0.96875 0.8125
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O 0.40625 0.90625 0.9375
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O 0.0625 0.3125 0.125
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O 0.03125 0.03125 0.1875
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O 0.09375 0.59375 0.0625
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O 0 0.75 0.25
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O 0.59375 0.09375 0.0625
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O 0.625 0.375 0
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O 0.5 0.25 0.25
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O 0.53125 0.53125 0.1875
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O 0.375 0.125 0.5
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O 0.40625 0.40625 0.4375
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O 0.4375 0.6875 0.375
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O 0.125 0.875 0
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O 0.5625 0.8125 0.125
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O 0.46875 0.96875 0.3125
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O 0.25 0 0.75
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O 0.28125 0.28125 0.6875
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O 0.3125 0.5625 0.625
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O 0.34375 0.84375 0.5625
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O 0.9375 0.1875 0.375
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O 0.96875 0.46875 0.3125
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O 0.8125 0.0625 0.625
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O 0.84375 0.34375 0.5625
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O 0.875 0.625 0.5
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O 0.90625 0.90625 0.4375
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O 0.71875 0.21875 0.8125
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O 0.75 0.5 0.75
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O 0.78125 0.78125 0.6875
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O 0.15625 0.15625 0.9375
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O 0.1875 0.4375 0.875
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O 0.21875 0.71875 0.8125
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O 0.65625 0.65625 0.9375
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O 0.6875 0.9375 0.875
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Ni 0 0 0
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Ni 0.46875 0.21875 0.0625
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Ni 0.34375 0.09375 0.3125
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Ni 0.375 0.375 0.25
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Ni 0.5 0.5 0
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Ni 0.40625 0.65625 0.1875
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Ni 0.25 0.25 0.5
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Ni 0.28125 0.53125 0.4375
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Ni 0.3125 0.8125 0.375
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Ni 0.90625 0.15625 0.1875
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Ni 0.9375 0.4375 0.125
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Ni 0.78125 0.0312500000000001 0.4375
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Ni 0.8125 0.3125 0.375
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Ni 0.84375 0.59375 0.3125
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Ni 0.6875 0.1875 0.625
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Ni 0.71875 0.46875 0.5625
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Ni 0.75 0.75 0.5
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Ni 0.4375 0.9375 0.125
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Ni 0.125 0.125 0.75
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Ni 0.15625 0.40625 0.6875
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Ni 0.1875 0.6875 0.625
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Ni 0.21875 0.96875 0.5625
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Ni 0.96875 0.71875 0.0625
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Ni 0.875 0.875 0.25
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Ni 0.5625 0.0625000000000001 0.875
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Ni 0.59375 0.34375 0.8125
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Ni 0.625 0.625 0.75
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Ni 0.65625 0.90625 0.6875
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Ni 0.03125 0.28125 0.9375
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Ni 0.0625 0.5625 0.875
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Ni 0.0937499999999999 0.84375 0.8125
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Ni 0.53125 0.78125 0.9375
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Ni1 0.1875 0.1875 0.125
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Ni1 0.21875 0.46875 0.0625
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Ni1 0.0625 0.0625 0.375
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Ni1 0.09375 0.34375 0.3125
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Ni1 0.125 0.625 0.25
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Ni1 0.75 0.25 0
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Ni1 0.625 0.125 0.25
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Ni1 0.65625 0.40625 0.1875
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Ni1 0.5 0 0.5
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Ni1 0.53125 0.28125 0.4375
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Ni1 0.5625 0.5625 0.375
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Ni1 0.25 0.75 0
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Ni1 0.15625 0.90625 0.1875
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Ni1 0 0.5 0.5
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Ni1 0.0312499999999999 0.78125 0.4375
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Ni1 0.6875 0.6875 0.125
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Ni1 0.59375 0.84375 0.3125
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Ni1 0.40625 0.15625 0.6875
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Ni1 0.4375 0.4375 0.625
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Ni1 0.46875 0.71875 0.5625
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Ni1 0.96875 0.21875 0.5625
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Ni1 0.84375 0.09375 0.8125
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Ni1 0.875 0.375 0.75
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Ni1 0.90625 0.65625 0.6875
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Ni1 0.9375 0.9375 0.625
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Ni1 0.71875 0.96875 0.0625000000000001
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Ni1 0.28125 0.0312499999999999 0.9375
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Ni1 0.3125 0.3125 0.875
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Ni1 0.34375 0.59375 0.8125
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Ni1 0.375 0.875 0.75
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Ni1 0.78125 0.53125 0.9375
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Ni1 0.8125 0.8125 0.875
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K_POINTS automatic
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1 1 1 0 0 0
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