! Pwscf input file created with ciftopw.py
! Compound: Nb4NiP
&control
calculation = 'bands'
prefix = 'Nb4NiP'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.5594538747130002
celldm(2) = 1.0000000000000000
celldm(3) = 0.8165767533104463
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 12
ntyp = 3
ecutwfc = 48.00000000
ecutrho = 267.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
283
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.01923077 0.00000000 1.0
0.00000000 0.03846154 0.00000000 1.0
0.00000000 0.05769231 0.00000000 1.0
0.00000000 0.07692308 0.00000000 1.0
0.00000000 0.09615385 0.00000000 1.0
0.00000000 0.11538462 0.00000000 1.0
0.00000000 0.13461538 0.00000000 1.0
0.00000000 0.15384615 0.00000000 1.0
0.00000000 0.17307692 0.00000000 1.0
0.00000000 0.19230769 0.00000000 1.0
0.00000000 0.21153846 0.00000000 1.0
0.00000000 0.23076923 0.00000000 1.0
0.00000000 0.25000000 0.00000000 1.0
0.00000000 0.26923077 0.00000000 1.0
0.00000000 0.28846154 0.00000000 1.0
0.00000000 0.30769231 0.00000000 1.0
0.00000000 0.32692308 0.00000000 1.0
0.00000000 0.34615385 0.00000000 1.0
0.00000000 0.36538462 0.00000000 1.0
0.00000000 0.38461538 0.00000000 1.0
0.00000000 0.40384615 0.00000000 1.0
0.00000000 0.42307692 0.00000000 1.0
0.00000000 0.44230769 0.00000000 1.0
0.00000000 0.46153846 0.00000000 1.0
0.00000000 0.48076923 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.01923077 0.50000000 0.00000000 1.0
0.03846154 0.50000000 0.00000000 1.0
0.05769231 0.50000000 0.00000000 1.0
0.07692308 0.50000000 0.00000000 1.0
0.09615385 0.50000000 0.00000000 1.0
0.11538462 0.50000000 0.00000000 1.0
0.13461538 0.50000000 0.00000000 1.0
0.15384615 0.50000000 0.00000000 1.0
0.17307692 0.50000000 0.00000000 1.0
0.19230769 0.50000000 0.00000000 1.0
0.21153846 0.50000000 0.00000000 1.0
0.23076923 0.50000000 0.00000000 1.0
0.25000000 0.50000000 0.00000000 1.0
0.26923077 0.50000000 0.00000000 1.0
0.28846154 0.50000000 0.00000000 1.0
0.30769231 0.50000000 0.00000000 1.0
0.32692308 0.50000000 0.00000000 1.0
0.34615385 0.50000000 0.00000000 1.0
0.36538462 0.50000000 0.00000000 1.0
0.38461538 0.50000000 0.00000000 1.0
0.40384615 0.50000000 0.00000000 1.0
0.42307692 0.50000000 0.00000000 1.0
0.44230769 0.50000000 0.00000000 1.0
0.46153846 0.50000000 0.00000000 1.0
0.48076923 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.48648649 0.48648649 0.00000000 1.0
0.47297297 0.47297297 0.00000000 1.0
0.45945946 0.45945946 0.00000000 1.0
0.44594595 0.44594595 0.00000000 1.0
0.43243243 0.43243243 0.00000000 1.0
0.41891892 0.41891892 0.00000000 1.0
0.40540541 0.40540541 0.00000000 1.0
0.39189189 0.39189189 0.00000000 1.0
0.37837838 0.37837838 0.00000000 1.0
0.36486486 0.36486486 0.00000000 1.0
0.35135135 0.35135135 0.00000000 1.0
0.33783784 0.33783784 0.00000000 1.0
0.32432432 0.32432432 0.00000000 1.0
0.31081081 0.31081081 0.00000000 1.0
0.29729730 0.29729730 0.00000000 1.0
0.28378378 0.28378378 0.00000000 1.0
0.27027027 0.27027027 0.00000000 1.0
0.25675676 0.25675676 0.00000000 1.0
0.24324324 0.24324324 0.00000000 1.0
0.22972973 0.22972973 0.00000000 1.0
0.21621622 0.21621622 0.00000000 1.0
0.20270270 0.20270270 0.00000000 1.0
0.18918919 0.18918919 0.00000000 1.0
0.17567568 0.17567568 0.00000000 1.0
0.16216216 0.16216216 0.00000000 1.0
0.14864865 0.14864865 0.00000000 1.0
0.13513514 0.13513514 0.00000000 1.0
0.12162162 0.12162162 0.00000000 1.0
0.10810811 0.10810811 0.00000000 1.0
0.09459459 0.09459459 0.00000000 1.0
0.08108108 0.08108108 0.00000000 1.0
0.06756757 0.06756757 0.00000000 1.0
0.05405405 0.05405405 0.00000000 1.0
0.04054054 0.04054054 0.00000000 1.0
0.02702703 0.02702703 0.00000000 1.0
0.01351351 0.01351351 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.01562500 1.0
0.00000000 0.00000000 0.03125000 1.0
0.00000000 0.00000000 0.04687500 1.0
0.00000000 0.00000000 0.06250000 1.0
0.00000000 0.00000000 0.07812500 1.0
0.00000000 0.00000000 0.09375000 1.0
0.00000000 0.00000000 0.10937500 1.0
0.00000000 0.00000000 0.12500000 1.0
0.00000000 0.00000000 0.14062500 1.0
0.00000000 0.00000000 0.15625000 1.0
0.00000000 0.00000000 0.17187500 1.0
0.00000000 0.00000000 0.18750000 1.0
0.00000000 0.00000000 0.20312500 1.0
0.00000000 0.00000000 0.21875000 1.0
0.00000000 0.00000000 0.23437500 1.0
0.00000000 0.00000000 0.25000000 1.0
0.00000000 0.00000000 0.26562500 1.0
0.00000000 0.00000000 0.28125000 1.0
0.00000000 0.00000000 0.29687500 1.0
0.00000000 0.00000000 0.31250000 1.0
0.00000000 0.00000000 0.32812500 1.0
0.00000000 0.00000000 0.34375000 1.0
0.00000000 0.00000000 0.35937500 1.0
0.00000000 0.00000000 0.37500000 1.0
0.00000000 0.00000000 0.39062500 1.0
0.00000000 0.00000000 0.40625000 1.0
0.00000000 0.00000000 0.42187500 1.0
0.00000000 0.00000000 0.43750000 1.0
0.00000000 0.00000000 0.45312500 1.0
0.00000000 0.00000000 0.46875000 1.0
0.00000000 0.00000000 0.48437500 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.01923077 0.50000000 1.0
0.00000000 0.03846154 0.50000000 1.0
0.00000000 0.05769231 0.50000000 1.0
0.00000000 0.07692308 0.50000000 1.0
0.00000000 0.09615385 0.50000000 1.0
0.00000000 0.11538462 0.50000000 1.0
0.00000000 0.13461538 0.50000000 1.0
0.00000000 0.15384615 0.50000000 1.0
0.00000000 0.17307692 0.50000000 1.0
0.00000000 0.19230769 0.50000000 1.0
0.00000000 0.21153846 0.50000000 1.0
0.00000000 0.23076923 0.50000000 1.0
0.00000000 0.25000000 0.50000000 1.0
0.00000000 0.26923077 0.50000000 1.0
0.00000000 0.28846154 0.50000000 1.0
0.00000000 0.30769231 0.50000000 1.0
0.00000000 0.32692308 0.50000000 1.0
0.00000000 0.34615385 0.50000000 1.0
0.00000000 0.36538462 0.50000000 1.0
0.00000000 0.38461538 0.50000000 1.0
0.00000000 0.40384615 0.50000000 1.0
0.00000000 0.42307692 0.50000000 1.0
0.00000000 0.44230769 0.50000000 1.0
0.00000000 0.46153846 0.50000000 1.0
0.00000000 0.48076923 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.00000000 0.50000000 0.50000000 1.0
0.01923077 0.50000000 0.50000000 1.0
0.03846154 0.50000000 0.50000000 1.0
0.05769231 0.50000000 0.50000000 1.0
0.07692308 0.50000000 0.50000000 1.0
0.09615385 0.50000000 0.50000000 1.0
0.11538462 0.50000000 0.50000000 1.0
0.13461538 0.50000000 0.50000000 1.0
0.15384615 0.50000000 0.50000000 1.0
0.17307692 0.50000000 0.50000000 1.0
0.19230769 0.50000000 0.50000000 1.0
0.21153846 0.50000000 0.50000000 1.0
0.23076923 0.50000000 0.50000000 1.0
0.25000000 0.50000000 0.50000000 1.0
0.26923077 0.50000000 0.50000000 1.0
0.28846154 0.50000000 0.50000000 1.0
0.30769231 0.50000000 0.50000000 1.0
0.32692308 0.50000000 0.50000000 1.0
0.34615385 0.50000000 0.50000000 1.0
0.36538462 0.50000000 0.50000000 1.0
0.38461538 0.50000000 0.50000000 1.0
0.40384615 0.50000000 0.50000000 1.0
0.42307692 0.50000000 0.50000000 1.0
0.44230769 0.50000000 0.50000000 1.0
0.46153846 0.50000000 0.50000000 1.0
0.48076923 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.48648649 0.48648649 0.50000000 1.0
0.47297297 0.47297297 0.50000000 1.0
0.45945946 0.45945946 0.50000000 1.0
0.44594595 0.44594595 0.50000000 1.0
0.43243243 0.43243243 0.50000000 1.0
0.41891892 0.41891892 0.50000000 1.0
0.40540541 0.40540541 0.50000000 1.0
0.39189189 0.39189189 0.50000000 1.0
0.37837838 0.37837838 0.50000000 1.0
0.36486486 0.36486486 0.50000000 1.0
0.35135135 0.35135135 0.50000000 1.0
0.33783784 0.33783784 0.50000000 1.0
0.32432432 0.32432432 0.50000000 1.0
0.31081081 0.31081081 0.50000000 1.0
0.29729730 0.29729730 0.50000000 1.0
0.28378378 0.28378378 0.50000000 1.0
0.27027027 0.27027027 0.50000000 1.0
0.25675676 0.25675676 0.50000000 1.0
0.24324324 0.24324324 0.50000000 1.0
0.22972973 0.22972973 0.50000000 1.0
0.21621622 0.21621622 0.50000000 1.0
0.20270270 0.20270270 0.50000000 1.0
0.18918919 0.18918919 0.50000000 1.0
0.17567568 0.17567568 0.50000000 1.0
0.16216216 0.16216216 0.50000000 1.0
0.14864865 0.14864865 0.50000000 1.0
0.13513514 0.13513514 0.50000000 1.0
0.12162162 0.12162162 0.50000000 1.0
0.10810811 0.10810811 0.50000000 1.0
0.09459459 0.09459459 0.50000000 1.0
0.08108108 0.08108108 0.50000000 1.0
0.06756757 0.06756757 0.50000000 1.0
0.05405405 0.05405405 0.50000000 1.0
0.04054054 0.04054054 0.50000000 1.0
0.02702703 0.02702703 0.50000000 1.0
0.01351351 0.01351351 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.50000000 0.00000000 1.0
0.00000000 0.50000000 0.01562500 1.0
0.00000000 0.50000000 0.03125000 1.0
0.00000000 0.50000000 0.04687500 1.0
0.00000000 0.50000000 0.06250000 1.0
0.00000000 0.50000000 0.07812500 1.0
0.00000000 0.50000000 0.09375000 1.0
0.00000000 0.50000000 0.10937500 1.0
0.00000000 0.50000000 0.12500000 1.0
0.00000000 0.50000000 0.14062500 1.0
0.00000000 0.50000000 0.15625000 1.0
0.00000000 0.50000000 0.17187500 1.0
0.00000000 0.50000000 0.18750000 1.0
0.00000000 0.50000000 0.20312500 1.0
0.00000000 0.50000000 0.21875000 1.0
0.00000000 0.50000000 0.23437500 1.0
0.00000000 0.50000000 0.25000000 1.0
0.00000000 0.50000000 0.26562500 1.0
0.00000000 0.50000000 0.28125000 1.0
0.00000000 0.50000000 0.29687500 1.0
0.00000000 0.50000000 0.31250000 1.0
0.00000000 0.50000000 0.32812500 1.0
0.00000000 0.50000000 0.34375000 1.0
0.00000000 0.50000000 0.35937500 1.0
0.00000000 0.50000000 0.37500000 1.0
0.00000000 0.50000000 0.39062500 1.0
0.00000000 0.50000000 0.40625000 1.0
0.00000000 0.50000000 0.42187500 1.0
0.00000000 0.50000000 0.43750000 1.0
0.00000000 0.50000000 0.45312500 1.0
0.00000000 0.50000000 0.46875000 1.0
0.00000000 0.50000000 0.48437500 1.0
0.00000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.01562500 1.0
0.50000000 0.50000000 0.03125000 1.0
0.50000000 0.50000000 0.04687500 1.0
0.50000000 0.50000000 0.06250000 1.0
0.50000000 0.50000000 0.07812500 1.0
0.50000000 0.50000000 0.09375000 1.0
0.50000000 0.50000000 0.10937500 1.0
0.50000000 0.50000000 0.12500000 1.0
0.50000000 0.50000000 0.14062500 1.0
0.50000000 0.50000000 0.15625000 1.0
0.50000000 0.50000000 0.17187500 1.0
0.50000000 0.50000000 0.18750000 1.0
0.50000000 0.50000000 0.20312500 1.0
0.50000000 0.50000000 0.21875000 1.0
0.50000000 0.50000000 0.23437500 1.0
0.50000000 0.50000000 0.25000000 1.0
0.50000000 0.50000000 0.26562500 1.0
0.50000000 0.50000000 0.28125000 1.0
0.50000000 0.50000000 0.29687500 1.0
0.50000000 0.50000000 0.31250000 1.0
0.50000000 0.50000000 0.32812500 1.0
0.50000000 0.50000000 0.34375000 1.0
0.50000000 0.50000000 0.35937500 1.0
0.50000000 0.50000000 0.37500000 1.0
0.50000000 0.50000000 0.39062500 1.0
0.50000000 0.50000000 0.40625000 1.0
0.50000000 0.50000000 0.42187500 1.0
0.50000000 0.50000000 0.43750000 1.0
0.50000000 0.50000000 0.45312500 1.0
0.50000000 0.50000000 0.46875000 1.0
0.50000000 0.50000000 0.48437500 1.0
0.50000000 0.50000000 0.50000000 1.0