mirror of https://github.com/QMCPACK/qmcpack.git
1066 lines
39 KiB
Plaintext
1066 lines
39 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=1024,
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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 39.4055 1.77635683940025e-15
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0 7.8811 -39.4055
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-39.4055 3.94055 3.94055
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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 0.06640625 0.111328125 0.11328125
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O 0.05859375 0.201171875 0.01171875
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O 0.00390625000000001 0.330078125 0.30078125
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O 0.07421875 0.021484375 0.21484375
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O 0.15234375 0.123046875 0.23046875
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O 0.14453125 0.212890625 0.12890625
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O 0.13671875 0.302734375 0.02734375
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O 0.29296875 0.00585937500000003 0.05859375
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O 0.01171875 0.240234375 0.40234375
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O 0.08984375 0.341796875 0.41796875
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O 0.08203125 0.431640625 0.31640625
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O 0.07421875 0.521484375 0.21484375
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O 0.06640625 0.611328125 0.11328125
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O 0.05859375 0.701171875 0.01171875
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O 0.16015625 0.0332031250000001 0.33203125
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O 0.23828125 0.134765625 0.34765625
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O 0.23046875 0.224609375 0.24609375
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O 0.00390625000000003 0.830078125 0.30078125
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O 0.25390625 0.455078125 0.55078125
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O 0.23828125 0.634765625 0.34765625
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O 0.67578125 0.103515625 0.03515625
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O 0.0507812500000001 0.791015625 0.91015625
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O 0.0429687500000001 0.880859375 0.80859375
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O 0.0351562500000001 0.970703125 0.70703125
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O 0.12109375 0.482421875 0.82421875
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O 0.19140625 0.673828125 0.73828125
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O 0.18359375 0.763671875 0.63671875
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O 0.17578125 0.853515625 0.53515625
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O 0.16796875 0.943359375 0.43359375
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O 0.11328125 0.0722656250000001 0.72265625
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O 0.45703125 0.619140625 0.19140625
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O 0.44921875 0.708984375 0.08984375
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O 0.62109375 0.232421875 0.32421875
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O 0.61328125 0.322265625 0.22265625
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O 0.59765625 0.501953125 0.01953125
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O 0.76953125 0.0253906250000001 0.25390625
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O 0.76171875 0.115234375 0.15234375
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O 0.75390625 0.205078125 0.05078125
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O 0.12890625 0.892578125 0.92578125
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O 0.12109375 0.982421875 0.82421875
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O 0.05078125 0.291015625 0.91015625
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O 0.12890625 0.392578125 0.92578125
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O 0.20703125 0.494140625 0.94140625
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O 0.28515625 0.595703125 0.95703125
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O 0.27734375 0.685546875 0.85546875
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O 0.26953125 0.775390625 0.75390625
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O 0.26171875 0.865234375 0.65234375
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O 0.25390625 0.955078125 0.55078125
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O 0.19921875 0.083984375 0.83984375
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O 0.53515625 0.720703125 0.20703125
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O 0.52734375 0.810546875 0.10546875
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O 0.51953125 0.900390625 0.00390624999999999
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O 0.72265625 0.0644531250000001 0.64453125
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O 0.67578125 0.603515625 0.03515625
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Ni 0.2265625 0.39453125 0.9453125
|
|
Ni 0.3046875 0.49609375 0.9609375
|
|
Ni 0.296875 0.5859375 0.859375
|
|
Ni 0.2890625 0.67578125 0.7578125
|
|
Ni 0.28125 0.765625 0.65625
|
|
Ni 0.2734375 0.85546875 0.5546875
|
|
Ni 0.265625 0.9453125 0.453125
|
|
Ni 0.296875 0.0859375000000001 0.859375
|
|
Ni 0.375 0.1875 0.875
|
|
Ni 0.453125 0.2890625 0.890625
|
|
Ni 0.4453125 0.37890625 0.7890625
|
|
Ni 0.4375 0.46875 0.6875
|
|
Ni 0.4296875 0.55859375 0.5859375
|
|
Ni 0.421875 0.6484375 0.484375
|
|
Ni 0.4140625 0.73828125 0.3828125
|
|
Ni 0.40625 0.828125 0.28125
|
|
Ni 0.3984375 0.91796875 0.1796875
|
|
Ni 0.6015625 0.0820312500000001 0.8203125
|
|
Ni 0.59375 0.171875 0.71875
|
|
Ni 0.5859375 0.26171875 0.6171875
|
|
Ni 0.578125 0.3515625 0.515625
|
|
Ni 0.5703125 0.44140625 0.4140625
|
|
Ni 0.5625 0.53125 0.3125
|
|
Ni 0.5546875 0.62109375 0.2109375
|
|
Ni 0.546875 0.7109375 0.109375
|
|
Ni 0.5390625 0.80078125 0.0078125
|
|
Ni 0.734375 0.0546875 0.546875
|
|
Ni 0.7265625 0.14453125 0.4453125
|
|
Ni 0.71875 0.234375 0.34375
|
|
Ni 0.7109375 0.32421875 0.2421875
|
|
Ni 0.703125 0.4140625 0.140625
|
|
Ni 0.6953125 0.50390625 0.0390625
|
|
Ni 0.8671875 0.02734375 0.2734375
|
|
Ni 0.859375 0.1171875 0.171875
|
|
Ni 0.8515625 0.20703125 0.0703125
|
|
Ni 0.2265625 0.89453125 0.9453125
|
|
Ni 0.21875 0.984375 0.84375
|
|
Ni 0.3828125 0.59765625 0.9765625
|
|
Ni 0.375 0.6875 0.875
|
|
Ni 0.3671875 0.77734375 0.7734375
|
|
Ni 0.359375 0.8671875 0.671875
|
|
Ni 0.3515625 0.95703125 0.5703125
|
|
Ni 0.3828125 0.0976562500000001 0.9765625
|
|
Ni 0.4609375 0.19921875 0.9921875
|
|
Ni 0.53125 0.390625 0.90625
|
|
Ni 0.5234375 0.48046875 0.8046875
|
|
Ni 0.515625 0.5703125 0.703125
|
|
Ni 0.5078125 0.66015625 0.6015625
|
|
Ni 0.5 0.75 0.5
|
|
Ni 0.4921875 0.83984375 0.3984375
|
|
Ni 0.484375 0.9296875 0.296875
|
|
Ni 0.6875 0.0937500000000001 0.9375
|
|
Ni 0.6796875 0.18359375 0.8359375
|
|
Ni 0.671875 0.2734375 0.734375
|
|
Ni 0.6640625 0.36328125 0.6328125
|
|
Ni 0.65625 0.453125 0.53125
|
|
Ni 0.6484375 0.54296875 0.4296875
|
|
Ni 0.640625 0.6328125 0.328125
|
|
Ni 0.6328125 0.72265625 0.2265625
|
|
Ni 0.625 0.8125 0.125
|
|
Ni 0.6171875 0.90234375 0.0234375
|
|
Ni 0.8203125 0.0664062500000001 0.6640625
|
|
Ni 0.8125 0.15625 0.5625
|
|
Ni 0.8046875 0.24609375 0.4609375
|
|
Ni 0.796875 0.3359375 0.359375
|
|
Ni 0.7890625 0.42578125 0.2578125
|
|
Ni 0.78125 0.515625 0.15625
|
|
Ni 0.7734375 0.60546875 0.0546875
|
|
Ni 0.953125 0.0390625000000001 0.390625
|
|
Ni 0.9453125 0.12890625 0.2890625
|
|
Ni 0.9375 0.21875 0.1875
|
|
Ni 0.9296875 0.30859375 0.0859375
|
|
Ni 0.3046875 0.99609375 0.9609375
|
|
Ni 0.4609375 0.69921875 0.9921875
|
|
Ni 0.453125 0.7890625 0.890625
|
|
Ni 0.4453125 0.87890625 0.7890625
|
|
Ni 0.4375 0.96875 0.6875
|
|
Ni 0.609375 0.4921875 0.921875
|
|
Ni 0.6015625 0.58203125 0.8203125
|
|
Ni 0.59375 0.671875 0.71875
|
|
Ni 0.5859375 0.76171875 0.6171875
|
|
Ni 0.578125 0.8515625 0.515625
|
|
Ni 0.5703125 0.94140625 0.4140625
|
|
Ni 0.765625 0.1953125 0.953125
|
|
Ni 0.7578125 0.28515625 0.8515625
|
|
Ni 0.75 0.375 0.75
|
|
Ni 0.7421875 0.46484375 0.6484375
|
|
Ni 0.734375 0.5546875 0.546875
|
|
Ni 0.7265625 0.64453125 0.4453125
|
|
Ni 0.71875 0.734375 0.34375
|
|
Ni 0.7109375 0.82421875 0.2421875
|
|
Ni 0.703125 0.9140625 0.140625
|
|
Ni 0.90625 0.0781250000000002 0.78125
|
|
Ni 0.8984375 0.16796875 0.6796875
|
|
Ni 0.890625 0.2578125 0.578125
|
|
Ni 0.8828125 0.34765625 0.4765625
|
|
Ni 0.875 0.4375 0.375
|
|
Ni 0.8671875 0.52734375 0.2734375
|
|
Ni 0.859375 0.6171875 0.171875
|
|
Ni 0.8515625 0.70703125 0.0703125
|
|
Ni 0.53125 0.890625 0.90625
|
|
Ni 0.5234375 0.98046875 0.8046875
|
|
Ni 0.6875 0.59375 0.9375
|
|
Ni 0.6796875 0.68359375 0.8359375
|
|
Ni 0.671875 0.7734375 0.734375
|
|
Ni 0.6640625 0.86328125 0.6328125
|
|
Ni 0.65625 0.953125 0.53125
|
|
Ni 0.84375 0.296875 0.96875
|
|
Ni 0.8359375 0.38671875 0.8671875
|
|
Ni 0.828125 0.4765625 0.765625
|
|
Ni 0.8203125 0.56640625 0.6640625
|
|
Ni 0.8125 0.65625 0.5625
|
|
Ni 0.8046875 0.74609375 0.4609375
|
|
Ni 0.796875 0.8359375 0.359375
|
|
Ni 0.7890625 0.92578125 0.2578125
|
|
Ni 0.9921875 0.0898437500000002 0.8984375
|
|
Ni 0.984375 0.1796875 0.796875
|
|
Ni 0.9765625 0.26953125 0.6953125
|
|
Ni 0.96875 0.359375 0.59375
|
|
Ni 0.9609375 0.44921875 0.4921875
|
|
Ni 0.953125 0.5390625 0.390625
|
|
Ni 0.9453125 0.62890625 0.2890625
|
|
Ni 0.9375 0.71875 0.1875
|
|
Ni 0.9296875 0.80859375 0.0859375
|
|
Ni 0.609375 0.9921875 0.921875
|
|
Ni 0.765625 0.6953125 0.953125
|
|
Ni 0.7578125 0.78515625 0.8515625
|
|
Ni 0.75 0.875 0.75
|
|
Ni 0.7421875 0.96484375 0.6484375
|
|
Ni 0.921875 0.3984375 0.984375
|
|
Ni 0.9140625 0.48828125 0.8828125
|
|
Ni 0.90625 0.578125 0.78125
|
|
Ni 0.8984375 0.66796875 0.6796875
|
|
Ni 0.890625 0.7578125 0.578125
|
|
Ni 0.8828125 0.84765625 0.4765625
|
|
Ni 0.875 0.9375 0.375
|
|
Ni 0.84375 0.796875 0.96875
|
|
Ni 0.8359375 0.88671875 0.8671875
|
|
Ni 0.828125 0.9765625 0.765625
|
|
Ni 0.9921875 0.58984375 0.8984375
|
|
Ni 0.984375 0.6796875 0.796875
|
|
Ni 0.9765625 0.76953125 0.6953125
|
|
Ni 0.96875 0.859375 0.59375
|
|
Ni 0.9609375 0.94921875 0.4921875
|
|
Ni 0.921875 0.8984375 0.984375
|
|
Ni 0.9140625 0.98828125 0.8828125
|
|
Ni1 0.046875 0.2109375 0.109375
|
|
Ni1 0.0390625 0.30078125 0.0078125
|
|
Ni1 0.1953125 0.00390625000000001 0.0390625
|
|
Ni1 0.0546875 0.12109375 0.2109375
|
|
Ni1 0.1328125 0.22265625 0.2265625
|
|
Ni1 0.125 0.3125 0.125
|
|
Ni1 0.1171875 0.40234375 0.0234375
|
|
Ni1 0.28125 0.015625 0.15625
|
|
Ni1 0.2734375 0.10546875 0.0546875
|
|
Ni1 0.0703125 0.44140625 0.4140625
|
|
Ni1 0.0625 0.53125 0.3125
|
|
Ni1 0.0546875 0.62109375 0.2109375
|
|
Ni1 0.046875 0.7109375 0.109375
|
|
Ni1 0.0390625 0.80078125 0.0078125
|
|
Ni1 0.0625 0.03125 0.3125
|
|
Ni1 0.140625 0.1328125 0.328125
|
|
Ni1 0.21875 0.234375 0.34375
|
|
Ni1 0.2109375 0.32421875 0.2421875
|
|
Ni1 0.203125 0.4140625 0.140625
|
|
Ni1 0.1953125 0.50390625 0.0390625
|
|
Ni1 0.3671875 0.02734375 0.2734375
|
|
Ni1 0.359375 0.1171875 0.171875
|
|
Ni1 0.3515625 0.20703125 0.0703125
|
|
Ni1 0.5 0 0
|
|
Ni1 0.00781250000000001 0.66015625 0.6015625
|
|
Ni1 0 0.75 0.5
|
|
Ni1 0 0.25 0.5
|
|
Ni1 0.078125 0.3515625 0.515625
|
|
Ni1 0.15625 0.453125 0.53125
|
|
Ni1 0.1484375 0.54296875 0.4296875
|
|
Ni1 0.140625 0.6328125 0.328125
|
|
Ni1 0.1328125 0.72265625 0.2265625
|
|
Ni1 0.125 0.8125 0.125
|
|
Ni1 0.1171875 0.90234375 0.0234375
|
|
Ni1 0.1484375 0.0429687500000001 0.4296875
|
|
Ni1 0.2265625 0.14453125 0.4453125
|
|
Ni1 0.3046875 0.24609375 0.4609375
|
|
Ni1 0.296875 0.3359375 0.359375
|
|
Ni1 0.2890625 0.42578125 0.2578125
|
|
Ni1 0.28125 0.515625 0.15625
|
|
Ni1 0.2734375 0.60546875 0.0546875
|
|
Ni1 0.453125 0.0390625000000001 0.390625
|
|
Ni1 0.4453125 0.12890625 0.2890625
|
|
Ni1 0.4375 0.21875 0.1875
|
|
Ni1 0.4296875 0.30859375 0.0859375
|
|
Ni1 0.5859375 0.0117187500000001 0.1171875
|
|
Ni1 0.578125 0.1015625 0.015625
|
|
Ni1 0.015625 0.5703125 0.703125
|
|
Ni1 0.09375 0.671875 0.71875
|
|
Ni1 0.0859375 0.76171875 0.6171875
|
|
Ni1 0.078125 0.8515625 0.515625
|
|
Ni1 0.0703125 0.94140625 0.4140625
|
|
Ni1 0.00781250000000003 0.16015625 0.6015625
|
|
Ni1 0.0859375 0.26171875 0.6171875
|
|
Ni1 0.1640625 0.36328125 0.6328125
|
|
Ni1 0.2421875 0.46484375 0.6484375
|
|
Ni1 0.234375 0.5546875 0.546875
|
|
Ni1 0.2265625 0.64453125 0.4453125
|
|
Ni1 0.21875 0.734375 0.34375
|
|
Ni1 0.2109375 0.82421875 0.2421875
|
|
Ni1 0.203125 0.9140625 0.140625
|
|
Ni1 0.234375 0.0546875 0.546875
|
|
Ni1 0.3125 0.15625 0.5625
|
|
Ni1 0.390625 0.2578125 0.578125
|
|
Ni1 0.3828125 0.34765625 0.4765625
|
|
Ni1 0.375 0.4375 0.375
|
|
Ni1 0.3671875 0.52734375 0.2734375
|
|
Ni1 0.359375 0.6171875 0.171875
|
|
Ni1 0.3515625 0.70703125 0.0703125
|
|
Ni1 0.5390625 0.05078125 0.5078125
|
|
Ni1 0.53125 0.140625 0.40625
|
|
Ni1 0.5234375 0.23046875 0.3046875
|
|
Ni1 0.515625 0.3203125 0.203125
|
|
Ni1 0.5078125 0.41015625 0.1015625
|
|
Ni1 0.5 0.5 0
|
|
Ni1 0.671875 0.0234375 0.234375
|
|
Ni1 0.6640625 0.11328125 0.1328125
|
|
Ni1 0.65625 0.203125 0.03125
|
|
Ni1 0.0312500000000001 0.890625 0.90625
|
|
Ni1 0.0234375000000001 0.98046875 0.8046875
|
|
Ni1 0.0234375 0.48046875 0.8046875
|
|
Ni1 0.1015625 0.58203125 0.8203125
|
|
Ni1 0.1796875 0.68359375 0.8359375
|
|
Ni1 0.171875 0.7734375 0.734375
|
|
Ni1 0.1640625 0.86328125 0.6328125
|
|
Ni1 0.15625 0.953125 0.53125
|
|
Ni1 0.015625 0.0703125000000001 0.703125
|
|
Ni1 0.09375 0.171875 0.71875
|
|
Ni1 0.171875 0.2734375 0.734375
|
|
Ni1 0.25 0.375 0.75
|
|
Ni1 0.328125 0.4765625 0.765625
|
|
Ni1 0.3203125 0.56640625 0.6640625
|
|
Ni1 0.3125 0.65625 0.5625
|
|
Ni1 0.3046875 0.74609375 0.4609375
|
|
Ni1 0.296875 0.8359375 0.359375
|
|
Ni1 0.2890625 0.92578125 0.2578125
|
|
Ni1 0.3203125 0.0664062500000001 0.6640625
|
|
Ni1 0.3984375 0.16796875 0.6796875
|
|
Ni1 0.4765625 0.26953125 0.6953125
|
|
Ni1 0.46875 0.359375 0.59375
|
|
Ni1 0.4609375 0.44921875 0.4921875
|
|
Ni1 0.453125 0.5390625 0.390625
|
|
Ni1 0.4453125 0.62890625 0.2890625
|
|
Ni1 0.4375 0.71875 0.1875
|
|
Ni1 0.4296875 0.80859375 0.0859375
|
|
Ni1 0.625 0.0625000000000001 0.625
|
|
Ni1 0.6171875 0.15234375 0.5234375
|
|
Ni1 0.609375 0.2421875 0.421875
|
|
Ni1 0.6015625 0.33203125 0.3203125
|
|
Ni1 0.59375 0.421875 0.21875
|
|
Ni1 0.5859375 0.51171875 0.1171875
|
|
Ni1 0.578125 0.6015625 0.015625
|
|
Ni1 0.7578125 0.0351562500000001 0.3515625
|
|
Ni1 0.75 0.125 0.25
|
|
Ni1 0.7421875 0.21484375 0.1484375
|
|
Ni1 0.734375 0.3046875 0.046875
|
|
Ni1 0.890625 0.00781250000000002 0.078125
|
|
Ni1 0.109375 0.9921875 0.921875
|
|
Ni1 0.03125 0.390625 0.90625
|
|
Ni1 0.109375 0.4921875 0.921875
|
|
Ni1 0.1875 0.59375 0.9375
|
|
Ni1 0.265625 0.6953125 0.953125
|
|
Ni1 0.2578125 0.78515625 0.8515625
|
|
Ni1 0.25 0.875 0.75
|
|
Ni1 0.2421875 0.96484375 0.6484375
|
|
Ni1 0.1015625 0.08203125 0.8203125
|
|
Ni1 0.1796875 0.18359375 0.8359375
|
|
Ni1 0.2578125 0.28515625 0.8515625
|
|
Ni1 0.3359375 0.38671875 0.8671875
|
|
Ni1 0.4140625 0.48828125 0.8828125
|
|
Ni1 0.40625 0.578125 0.78125
|
|
Ni1 0.3984375 0.66796875 0.6796875
|
|
Ni1 0.390625 0.7578125 0.578125
|
|
Ni1 0.3828125 0.84765625 0.4765625
|
|
Ni1 0.375 0.9375 0.375
|
|
Ni1 0.40625 0.078125 0.78125
|
|
Ni1 0.484375 0.1796875 0.796875
|
|
Ni1 0.5625 0.28125 0.8125
|
|
Ni1 0.5546875 0.37109375 0.7109375
|
|
Ni1 0.546875 0.4609375 0.609375
|
|
Ni1 0.5390625 0.55078125 0.5078125
|
|
Ni1 0.53125 0.640625 0.40625
|
|
Ni1 0.5234375 0.73046875 0.3046875
|
|
Ni1 0.515625 0.8203125 0.203125
|
|
Ni1 0.5078125 0.91015625 0.1015625
|
|
Ni1 0.7109375 0.07421875 0.7421875
|
|
Ni1 0.703125 0.1640625 0.640625
|
|
Ni1 0.6953125 0.25390625 0.5390625
|
|
Ni1 0.6875 0.34375 0.4375
|
|
Ni1 0.6796875 0.43359375 0.3359375
|
|
Ni1 0.671875 0.5234375 0.234375
|
|
Ni1 0.6640625 0.61328125 0.1328125
|
|
Ni1 0.65625 0.703125 0.03125
|
|
Ni1 0.84375 0.0468750000000001 0.46875
|
|
Ni1 0.8359375 0.13671875 0.3671875
|
|
Ni1 0.828125 0.2265625 0.265625
|
|
Ni1 0.8203125 0.31640625 0.1640625
|
|
Ni1 0.8125 0.40625 0.0625
|
|
Ni1 0.9765625 0.01953125 0.1953125
|
|
Ni1 0.96875 0.109375 0.09375
|
|
Ni1 0.34375 0.796875 0.96875
|
|
Ni1 0.3359375 0.88671875 0.8671875
|
|
Ni1 0.328125 0.9765625 0.765625
|
|
Ni1 0.1875 0.09375 0.9375
|
|
Ni1 0.265625 0.1953125 0.953125
|
|
Ni1 0.34375 0.296875 0.96875
|
|
Ni1 0.421875 0.3984375 0.984375
|
|
Ni1 0.4921875 0.58984375 0.8984375
|
|
Ni1 0.484375 0.6796875 0.796875
|
|
Ni1 0.4765625 0.76953125 0.6953125
|
|
Ni1 0.46875 0.859375 0.59375
|
|
Ni1 0.4609375 0.94921875 0.4921875
|
|
Ni1 0.4921875 0.0898437500000001 0.8984375
|
|
Ni1 0.5703125 0.19140625 0.9140625
|
|
Ni1 0.6484375 0.29296875 0.9296875
|
|
Ni1 0.640625 0.3828125 0.828125
|
|
Ni1 0.6328125 0.47265625 0.7265625
|
|
Ni1 0.625 0.5625 0.625
|
|
Ni1 0.6171875 0.65234375 0.5234375
|
|
Ni1 0.609375 0.7421875 0.421875
|
|
Ni1 0.6015625 0.83203125 0.3203125
|
|
Ni1 0.59375 0.921875 0.21875
|
|
Ni1 0.796875 0.0859375000000001 0.859375
|
|
Ni1 0.7890625 0.17578125 0.7578125
|
|
Ni1 0.78125 0.265625 0.65625
|
|
Ni1 0.7734375 0.35546875 0.5546875
|
|
Ni1 0.765625 0.4453125 0.453125
|
|
Ni1 0.7578125 0.53515625 0.3515625
|
|
Ni1 0.75 0.625 0.25
|
|
Ni1 0.7421875 0.71484375 0.1484375
|
|
Ni1 0.734375 0.8046875 0.046875
|
|
Ni1 0.9296875 0.0585937500000002 0.5859375
|
|
Ni1 0.921875 0.1484375 0.484375
|
|
Ni1 0.9140625 0.23828125 0.3828125
|
|
Ni1 0.90625 0.328125 0.28125
|
|
Ni1 0.8984375 0.41796875 0.1796875
|
|
Ni1 0.890625 0.5078125 0.078125
|
|
Ni1 0.421875 0.8984375 0.984375
|
|
Ni1 0.4140625 0.98828125 0.8828125
|
|
Ni1 0.5703125 0.69140625 0.9140625
|
|
Ni1 0.5625 0.78125 0.8125
|
|
Ni1 0.5546875 0.87109375 0.7109375
|
|
Ni1 0.546875 0.9609375 0.609375
|
|
Ni1 0.7265625 0.39453125 0.9453125
|
|
Ni1 0.71875 0.484375 0.84375
|
|
Ni1 0.7109375 0.57421875 0.7421875
|
|
Ni1 0.703125 0.6640625 0.640625
|
|
Ni1 0.6953125 0.75390625 0.5390625
|
|
Ni1 0.6875 0.84375 0.4375
|
|
Ni1 0.6796875 0.93359375 0.3359375
|
|
Ni1 0.8828125 0.0976562500000001 0.9765625
|
|
Ni1 0.875 0.1875 0.875
|
|
Ni1 0.8671875 0.27734375 0.7734375
|
|
Ni1 0.859375 0.3671875 0.671875
|
|
Ni1 0.8515625 0.45703125 0.5703125
|
|
Ni1 0.84375 0.546875 0.46875
|
|
Ni1 0.8359375 0.63671875 0.3671875
|
|
Ni1 0.828125 0.7265625 0.265625
|
|
Ni1 0.8203125 0.81640625 0.1640625
|
|
Ni1 0.8125 0.90625 0.0625
|
|
Ni1 0.9921875 0.33984375 0.3984375
|
|
Ni1 0.984375 0.4296875 0.296875
|
|
Ni1 0.9765625 0.51953125 0.1953125
|
|
Ni1 0.96875 0.609375 0.09375
|
|
Ni1 0.6484375 0.79296875 0.9296875
|
|
Ni1 0.640625 0.8828125 0.828125
|
|
Ni1 0.6328125 0.97265625 0.7265625
|
|
Ni1 0.8046875 0.49609375 0.9609375
|
|
Ni1 0.796875 0.5859375 0.859375
|
|
Ni1 0.7890625 0.67578125 0.7578125
|
|
Ni1 0.78125 0.765625 0.65625
|
|
Ni1 0.7734375 0.85546875 0.5546875
|
|
Ni1 0.765625 0.9453125 0.453125
|
|
Ni1 0.9609375 0.19921875 0.9921875
|
|
Ni1 0.953125 0.2890625 0.890625
|
|
Ni1 0.9453125 0.37890625 0.7890625
|
|
Ni1 0.9375 0.46875 0.6875
|
|
Ni1 0.9296875 0.55859375 0.5859375
|
|
Ni1 0.921875 0.6484375 0.484375
|
|
Ni1 0.9140625 0.73828125 0.3828125
|
|
Ni1 0.90625 0.828125 0.28125
|
|
Ni1 0.8984375 0.91796875 0.1796875
|
|
Ni1 0.7265625 0.89453125 0.9453125
|
|
Ni1 0.71875 0.984375 0.84375
|
|
Ni1 0.8828125 0.59765625 0.9765625
|
|
Ni1 0.875 0.6875 0.875
|
|
Ni1 0.8671875 0.77734375 0.7734375
|
|
Ni1 0.859375 0.8671875 0.671875
|
|
Ni1 0.8515625 0.95703125 0.5703125
|
|
Ni1 0.9921875 0.83984375 0.3984375
|
|
Ni1 0.984375 0.9296875 0.296875
|
|
Ni1 0.8046875 0.99609375 0.9609375
|
|
Ni1 0.9609375 0.69921875 0.9921875
|
|
Ni1 0.953125 0.7890625 0.890625
|
|
Ni1 0.9453125 0.87890625 0.7890625
|
|
Ni1 0.9375 0.96875 0.6875
|
|
K_POINTS automatic
|
|
1 1 1 0 0 0
|