! Pwscf input file created with ciftopw.py ! Compound: Ni3Te2 &control calculation = 'bands' prefix = 'Ni3Te2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1684865666726001 celldm(2) = 1.6049717931143566 celldm(3) = 1.9871882743712761 celldm(4) = 0.0202269865288034 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 236.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01892435 0.50047394 1.0 0.00000000 0.03784870 0.50094788 1.0 0.00000000 0.05677304 0.50142182 1.0 0.00000000 0.07569739 0.50189576 1.0 0.00000000 0.09462174 0.50236970 1.0 0.00000000 0.11354609 0.50284364 1.0 0.00000000 0.13247044 0.50331758 1.0 0.00000000 0.15139478 0.50379152 1.0 0.00000000 0.17031913 0.50426546 1.0 0.00000000 0.18924348 0.50473940 1.0 0.00000000 0.20816783 0.50521334 1.0 0.00000000 0.22709217 0.50568728 1.0 0.00000000 0.24601652 0.50616123 1.0 0.00000000 0.26494087 0.50663517 1.0 0.00000000 0.28386522 0.50710911 1.0 0.00000000 0.30278957 0.50758305 1.0 0.00000000 0.32171391 0.50805699 1.0 0.00000000 0.34063826 0.50853093 1.0 0.00000000 0.35956261 0.50900487 1.0 0.00000000 0.37848696 0.50947881 1.0 0.00000000 0.39741131 0.50995275 1.0 0.00000000 0.41633565 0.51042669 1.0 0.00000000 0.43526000 0.51090063 1.0 0.00000000 0.45418435 0.51137457 1.0 0.00000000 0.47310870 0.51184851 1.0 0.00000000 0.49203305 0.51232245 1.0 0.00000000 0.49203305 0.51232245 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01190476 0.50000000 0.50000000 1.0 0.02380952 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.04761905 0.50000000 0.50000000 1.0 0.05952381 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.09523810 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.11904762 0.50000000 0.50000000 1.0 0.13095238 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.15476190 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19047619 0.50000000 0.50000000 1.0 0.20238095 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.22619048 0.50000000 0.50000000 1.0 0.23809524 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26190476 0.50000000 0.50000000 1.0 0.27380952 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.29761905 0.50000000 0.50000000 1.0 0.30952381 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.34523810 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.36904762 0.50000000 0.50000000 1.0 0.38095238 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.40476190 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44047619 0.50000000 0.50000000 1.0 0.45238095 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.47619048 0.50000000 0.50000000 1.0 0.48809524 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50796695 0.48767755 1.0 0.50000000 0.50796695 0.48767755 1.0 0.50000000 0.50758758 0.46445481 1.0 0.50000000 0.50720820 0.44123207 1.0 0.50000000 0.50682882 0.41800933 1.0 0.50000000 0.50644944 0.39478659 1.0 0.50000000 0.50607006 0.37156385 1.0 0.50000000 0.50569068 0.34834111 1.0 0.50000000 0.50531130 0.32511837 1.0 0.50000000 0.50493192 0.30189563 1.0 0.50000000 0.50455255 0.27867289 1.0 0.50000000 0.50417317 0.25545015 1.0 0.50000000 0.50379379 0.23222740 1.0 0.50000000 0.50341441 0.20900466 1.0 0.50000000 0.50303503 0.18578192 1.0 0.50000000 0.50265565 0.16255918 1.0 0.50000000 0.50227627 0.13933644 1.0 0.50000000 0.50189689 0.11611370 1.0 0.50000000 0.50151752 0.09289096 1.0 0.50000000 0.50113814 0.06966822 1.0 0.50000000 0.50075876 0.04644548 1.0 0.50000000 0.50037938 0.02322274 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48809524 0.50000000 0.00000000 1.0 0.47619048 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.45238095 0.50000000 0.00000000 1.0 0.44047619 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.40476190 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.38095238 0.50000000 0.00000000 1.0 0.36904762 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34523810 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.30952381 0.50000000 0.00000000 1.0 0.29761905 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27380952 0.50000000 0.00000000 1.0 0.26190476 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23809524 0.50000000 0.00000000 1.0 0.22619048 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20238095 0.50000000 0.00000000 1.0 0.19047619 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15476190 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.13095238 0.50000000 0.00000000 1.0 0.11904762 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.09523810 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05952381 0.50000000 0.00000000 1.0 0.04761905 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.02380952 0.50000000 0.00000000 1.0 0.01190476 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50037938 0.02322274 1.0 0.00000000 0.50075876 0.04644548 1.0 0.00000000 0.50113814 0.06966822 1.0 0.00000000 0.50151752 0.09289096 1.0 0.00000000 0.50189689 0.11611370 1.0 0.00000000 0.50227627 0.13933644 1.0 0.00000000 0.50265565 0.16255918 1.0 0.00000000 0.50303503 0.18578192 1.0 0.00000000 0.50341441 0.20900466 1.0 0.00000000 0.50379379 0.23222740 1.0 0.00000000 0.50417317 0.25545015 1.0 0.00000000 0.50455255 0.27867289 1.0 0.00000000 0.50493192 0.30189563 1.0 0.00000000 0.50531130 0.32511837 1.0 0.00000000 0.50569068 0.34834111 1.0 0.00000000 0.50607006 0.37156385 1.0 0.00000000 0.50644944 0.39478659 1.0 0.00000000 0.50682882 0.41800933 1.0 0.00000000 0.50720820 0.44123207 1.0 0.00000000 0.50758758 0.46445481 1.0 0.00000000 0.50796695 0.48767755 1.0 0.50000000 0.49203305 0.51232245 1.0 0.50000000 0.47310870 0.51184851 1.0 0.50000000 0.45418435 0.51137457 1.0 0.50000000 0.43526000 0.51090063 1.0 0.50000000 0.41633565 0.51042669 1.0 0.50000000 0.39741131 0.50995275 1.0 0.50000000 0.37848696 0.50947881 1.0 0.50000000 0.35956261 0.50900487 1.0 0.50000000 0.34063826 0.50853093 1.0 0.50000000 0.32171391 0.50805699 1.0 0.50000000 0.30278957 0.50758305 1.0 0.50000000 0.28386522 0.50710911 1.0 0.50000000 0.26494087 0.50663517 1.0 0.50000000 0.24601652 0.50616123 1.0 0.50000000 0.22709217 0.50568728 1.0 0.50000000 0.20816783 0.50521334 1.0 0.50000000 0.18924348 0.50473940 1.0 0.50000000 0.17031913 0.50426546 1.0 0.50000000 0.15139478 0.50379152 1.0 0.50000000 0.13247044 0.50331758 1.0 0.50000000 0.11354609 0.50284364 1.0 0.50000000 0.09462174 0.50236970 1.0 0.50000000 0.07569739 0.50189576 1.0 0.50000000 0.05677304 0.50142182 1.0 0.50000000 0.03784870 0.50094788 1.0 0.50000000 0.01892435 0.50047394 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47619048 1.0 0.50000000 0.00000000 0.45238095 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.40476190 1.0 0.50000000 0.00000000 0.38095238 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30952381 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.26190476 1.0 0.50000000 0.00000000 0.23809524 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19047619 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.11904762 1.0 0.50000000 0.00000000 0.09523810 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.04761905 1.0 0.50000000 0.00000000 0.02380952 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01190476 0.00000000 0.50000000 1.0 0.02380952 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.04761905 0.00000000 0.50000000 1.0 0.05952381 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.09523810 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.11904762 0.00000000 0.50000000 1.0 0.13095238 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15476190 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19047619 0.00000000 0.50000000 1.0 0.20238095 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22619048 0.00000000 0.50000000 1.0 0.23809524 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26190476 0.00000000 0.50000000 1.0 0.27380952 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.29761905 0.00000000 0.50000000 1.0 0.30952381 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34523810 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.36904762 0.00000000 0.50000000 1.0 0.38095238 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.40476190 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44047619 0.00000000 0.50000000 1.0 0.45238095 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.47619048 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0