! Pwscf input file created with ciftopw.py ! Compound: WI3O &control calculation = 'bands' prefix = 'WI3O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.2814241844799987 celldm(2) = 1.0000000000000000 celldm(3) = 0.3055194805194805 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03846154 0.00000000 1.0 0.00000000 0.07692308 0.00000000 1.0 0.00000000 0.11538462 0.00000000 1.0 0.00000000 0.15384615 0.00000000 1.0 0.00000000 0.19230769 0.00000000 1.0 0.00000000 0.23076923 0.00000000 1.0 0.00000000 0.26923077 0.00000000 1.0 0.00000000 0.30769231 0.00000000 1.0 0.00000000 0.34615385 0.00000000 1.0 0.00000000 0.38461538 0.00000000 1.0 0.00000000 0.42307692 0.00000000 1.0 0.00000000 0.46153846 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.44736842 0.44736842 0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.36842105 0.36842105 0.00000000 1.0 0.34210526 0.34210526 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.18421053 0.18421053 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.05952381 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.13095238 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15476190 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.20238095 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22619048 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.27380952 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.29761905 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34523810 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.36904762 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44047619 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.48809524 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.03846154 0.50000000 1.0 0.00000000 0.07692308 0.50000000 1.0 0.00000000 0.11538462 0.50000000 1.0 0.00000000 0.15384615 0.50000000 1.0 0.00000000 0.19230769 0.50000000 1.0 0.00000000 0.23076923 0.50000000 1.0 0.00000000 0.26923077 0.50000000 1.0 0.00000000 0.30769231 0.50000000 1.0 0.00000000 0.34615385 0.50000000 1.0 0.00000000 0.38461538 0.50000000 1.0 0.00000000 0.42307692 0.50000000 1.0 0.00000000 0.46153846 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47368421 0.47368421 0.50000000 1.0 0.44736842 0.44736842 0.50000000 1.0 0.42105263 0.42105263 0.50000000 1.0 0.39473684 0.39473684 0.50000000 1.0 0.36842105 0.36842105 0.50000000 1.0 0.34210526 0.34210526 0.50000000 1.0 0.31578947 0.31578947 0.50000000 1.0 0.28947368 0.28947368 0.50000000 1.0 0.26315789 0.26315789 0.50000000 1.0 0.23684211 0.23684211 0.50000000 1.0 0.21052632 0.21052632 0.50000000 1.0 0.18421053 0.18421053 0.50000000 1.0 0.15789474 0.15789474 0.50000000 1.0 0.13157895 0.13157895 0.50000000 1.0 0.10526316 0.10526316 0.50000000 1.0 0.07894737 0.07894737 0.50000000 1.0 0.05263158 0.05263158 0.50000000 1.0 0.02631579 0.02631579 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01190476 1.0 0.00000000 0.50000000 0.02380952 1.0 0.00000000 0.50000000 0.03571429 1.0 0.00000000 0.50000000 0.04761905 1.0 0.00000000 0.50000000 0.05952381 1.0 0.00000000 0.50000000 0.07142857 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.09523810 1.0 0.00000000 0.50000000 0.10714286 1.0 0.00000000 0.50000000 0.11904762 1.0 0.00000000 0.50000000 0.13095238 1.0 0.00000000 0.50000000 0.14285714 1.0 0.00000000 0.50000000 0.15476190 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.17857143 1.0 0.00000000 0.50000000 0.19047619 1.0 0.00000000 0.50000000 0.20238095 1.0 0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.22619048 1.0 0.00000000 0.50000000 0.23809524 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26190476 1.0 0.00000000 0.50000000 0.27380952 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.29761905 1.0 0.00000000 0.50000000 0.30952381 1.0 0.00000000 0.50000000 0.32142857 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.34523810 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.36904762 1.0 0.00000000 0.50000000 0.38095238 1.0 0.00000000 0.50000000 0.39285714 1.0 0.00000000 0.50000000 0.40476190 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.44047619 1.0 0.00000000 0.50000000 0.45238095 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.47619048 1.0 0.00000000 0.50000000 0.48809524 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01190476 1.0 0.50000000 0.50000000 0.02380952 1.0 0.50000000 0.50000000 0.03571429 1.0 0.50000000 0.50000000 0.04761905 1.0 0.50000000 0.50000000 0.05952381 1.0 0.50000000 0.50000000 0.07142857 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.09523810 1.0 0.50000000 0.50000000 0.10714286 1.0 0.50000000 0.50000000 0.11904762 1.0 0.50000000 0.50000000 0.13095238 1.0 0.50000000 0.50000000 0.14285714 1.0 0.50000000 0.50000000 0.15476190 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.17857143 1.0 0.50000000 0.50000000 0.19047619 1.0 0.50000000 0.50000000 0.20238095 1.0 0.50000000 0.50000000 0.21428571 1.0 0.50000000 0.50000000 0.22619048 1.0 0.50000000 0.50000000 0.23809524 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26190476 1.0 0.50000000 0.50000000 0.27380952 1.0 0.50000000 0.50000000 0.28571429 1.0 0.50000000 0.50000000 0.29761905 1.0 0.50000000 0.50000000 0.30952381 1.0 0.50000000 0.50000000 0.32142857 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.34523810 1.0 0.50000000 0.50000000 0.35714286 1.0 0.50000000 0.50000000 0.36904762 1.0 0.50000000 0.50000000 0.38095238 1.0 0.50000000 0.50000000 0.39285714 1.0 0.50000000 0.50000000 0.40476190 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.42857143 1.0 0.50000000 0.50000000 0.44047619 1.0 0.50000000 0.50000000 0.45238095 1.0 0.50000000 0.50000000 0.46428571 1.0 0.50000000 0.50000000 0.47619048 1.0 0.50000000 0.50000000 0.48809524 1.0 0.50000000 0.50000000 0.50000000 1.0