! Pwscf input file created with ciftopw.py ! Compound: Zr3As2 &control calculation = 'bands' prefix = 'Zr3As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0269460900965006 celldm(2) = 2.7727040473309130 celldm(3) = 2.8330778539733763 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.00000000 1.0 0.02325581 0.00000000 0.00000000 1.0 0.03488372 0.00000000 0.00000000 1.0 0.04651163 0.00000000 0.00000000 1.0 0.05813953 0.00000000 0.00000000 1.0 0.06976744 0.00000000 0.00000000 1.0 0.08139535 0.00000000 0.00000000 1.0 0.09302326 0.00000000 0.00000000 1.0 0.10465116 0.00000000 0.00000000 1.0 0.11627907 0.00000000 0.00000000 1.0 0.12790698 0.00000000 0.00000000 1.0 0.13953488 0.00000000 0.00000000 1.0 0.15116279 0.00000000 0.00000000 1.0 0.16279070 0.00000000 0.00000000 1.0 0.17441860 0.00000000 0.00000000 1.0 0.18604651 0.00000000 0.00000000 1.0 0.19767442 0.00000000 0.00000000 1.0 0.20930233 0.00000000 0.00000000 1.0 0.22093023 0.00000000 0.00000000 1.0 0.23255814 0.00000000 0.00000000 1.0 0.24418605 0.00000000 0.00000000 1.0 0.25581395 0.00000000 0.00000000 1.0 0.26744186 0.00000000 0.00000000 1.0 0.27906977 0.00000000 0.00000000 1.0 0.29069767 0.00000000 0.00000000 1.0 0.30232558 0.00000000 0.00000000 1.0 0.31395349 0.00000000 0.00000000 1.0 0.32558140 0.00000000 0.00000000 1.0 0.33720930 0.00000000 0.00000000 1.0 0.34883721 0.00000000 0.00000000 1.0 0.36046512 0.00000000 0.00000000 1.0 0.37209302 0.00000000 0.00000000 1.0 0.38372093 0.00000000 0.00000000 1.0 0.39534884 0.00000000 0.00000000 1.0 0.40697674 0.00000000 0.00000000 1.0 0.41860465 0.00000000 0.00000000 1.0 0.43023256 0.00000000 0.00000000 1.0 0.44186047 0.00000000 0.00000000 1.0 0.45348837 0.00000000 0.00000000 1.0 0.46511628 0.00000000 0.00000000 1.0 0.47674419 0.00000000 0.00000000 1.0 0.48837209 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.03125000 0.00000000 1.0 0.50000000 0.06250000 0.00000000 1.0 0.50000000 0.09375000 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.15625000 0.00000000 1.0 0.50000000 0.18750000 0.00000000 1.0 0.50000000 0.21875000 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.28125000 0.00000000 1.0 0.50000000 0.31250000 0.00000000 1.0 0.50000000 0.34375000 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.40625000 0.00000000 1.0 0.50000000 0.43750000 0.00000000 1.0 0.50000000 0.46875000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48837209 0.50000000 0.00000000 1.0 0.47674419 0.50000000 0.00000000 1.0 0.46511628 0.50000000 0.00000000 1.0 0.45348837 0.50000000 0.00000000 1.0 0.44186047 0.50000000 0.00000000 1.0 0.43023256 0.50000000 0.00000000 1.0 0.41860465 0.50000000 0.00000000 1.0 0.40697674 0.50000000 0.00000000 1.0 0.39534884 0.50000000 0.00000000 1.0 0.38372093 0.50000000 0.00000000 1.0 0.37209302 0.50000000 0.00000000 1.0 0.36046512 0.50000000 0.00000000 1.0 0.34883721 0.50000000 0.00000000 1.0 0.33720930 0.50000000 0.00000000 1.0 0.32558140 0.50000000 0.00000000 1.0 0.31395349 0.50000000 0.00000000 1.0 0.30232558 0.50000000 0.00000000 1.0 0.29069767 0.50000000 0.00000000 1.0 0.27906977 0.50000000 0.00000000 1.0 0.26744186 0.50000000 0.00000000 1.0 0.25581395 0.50000000 0.00000000 1.0 0.24418605 0.50000000 0.00000000 1.0 0.23255814 0.50000000 0.00000000 1.0 0.22093023 0.50000000 0.00000000 1.0 0.20930233 0.50000000 0.00000000 1.0 0.19767442 0.50000000 0.00000000 1.0 0.18604651 0.50000000 0.00000000 1.0 0.17441860 0.50000000 0.00000000 1.0 0.16279070 0.50000000 0.00000000 1.0 0.15116279 0.50000000 0.00000000 1.0 0.13953488 0.50000000 0.00000000 1.0 0.12790698 0.50000000 0.00000000 1.0 0.11627907 0.50000000 0.00000000 1.0 0.10465116 0.50000000 0.00000000 1.0 0.09302326 0.50000000 0.00000000 1.0 0.08139535 0.50000000 0.00000000 1.0 0.06976744 0.50000000 0.00000000 1.0 0.05813953 0.50000000 0.00000000 1.0 0.04651163 0.50000000 0.00000000 1.0 0.03488372 0.50000000 0.00000000 1.0 0.02325581 0.50000000 0.00000000 1.0 0.01162791 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.46875000 0.00000000 1.0 0.00000000 0.43750000 0.00000000 1.0 0.00000000 0.40625000 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.34375000 0.00000000 1.0 0.00000000 0.31250000 0.00000000 1.0 0.00000000 0.28125000 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.21875000 0.00000000 1.0 0.00000000 0.18750000 0.00000000 1.0 0.00000000 0.15625000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.09375000 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.03125000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.03333333 1.0 0.00000000 -0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 -0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 -0.00000000 0.26666667 1.0 -0.00000000 -0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 -0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01162791 0.00000000 0.50000000 1.0 0.02325581 0.00000000 0.50000000 1.0 0.03488372 0.00000000 0.50000000 1.0 0.04651163 -0.00000000 0.50000000 1.0 0.05813953 0.00000000 0.50000000 1.0 0.06976744 0.00000000 0.50000000 1.0 0.08139535 0.00000000 0.50000000 1.0 0.09302326 0.00000000 0.50000000 1.0 0.10465116 0.00000000 0.50000000 1.0 0.11627907 0.00000000 0.50000000 1.0 0.12790698 0.00000000 0.50000000 1.0 0.13953488 0.00000000 0.50000000 1.0 0.15116279 0.00000000 0.50000000 1.0 0.16279070 0.00000000 0.50000000 1.0 0.17441860 0.00000000 0.50000000 1.0 0.18604651 0.00000000 0.50000000 1.0 0.19767442 0.00000000 0.50000000 1.0 0.20930233 -0.00000000 0.50000000 1.0 0.22093023 0.00000000 0.50000000 1.0 0.23255814 0.00000000 0.50000000 1.0 0.24418605 0.00000000 0.50000000 1.0 0.25581395 0.00000000 0.50000000 1.0 0.26744186 0.00000000 0.50000000 1.0 0.27906977 0.00000000 0.50000000 1.0 0.29069767 0.00000000 0.50000000 1.0 0.30232558 0.00000000 0.50000000 1.0 0.31395349 0.00000000 0.50000000 1.0 0.32558140 0.00000000 0.50000000 1.0 0.33720930 0.00000000 0.50000000 1.0 0.34883721 0.00000000 0.50000000 1.0 0.36046512 0.00000000 0.50000000 1.0 0.37209302 0.00000000 0.50000000 1.0 0.38372093 0.00000000 0.50000000 1.0 0.39534884 0.00000000 0.50000000 1.0 0.40697674 0.00000000 0.50000000 1.0 0.41860465 0.00000000 0.50000000 1.0 0.43023256 0.00000000 0.50000000 1.0 0.44186047 -0.00000000 0.50000000 1.0 0.45348837 0.00000000 0.50000000 1.0 0.46511628 0.00000000 0.50000000 1.0 0.47674419 -0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.03125000 0.50000000 1.0 0.50000000 0.06250000 0.50000000 1.0 0.50000000 0.09375000 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.15625000 0.50000000 1.0 0.50000000 0.18750000 0.50000000 1.0 0.50000000 0.21875000 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.28125000 0.50000000 1.0 0.50000000 0.31250000 0.50000000 1.0 0.50000000 0.34375000 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.40625000 0.50000000 1.0 0.50000000 0.43750000 0.50000000 1.0 0.50000000 0.46875000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48837209 0.50000000 0.50000000 1.0 0.47674419 0.50000000 0.50000000 1.0 0.46511628 0.50000000 0.50000000 1.0 0.45348837 0.50000000 0.50000000 1.0 0.44186047 0.50000000 0.50000000 1.0 0.43023256 0.50000000 0.50000000 1.0 0.41860465 0.50000000 0.50000000 1.0 0.40697674 0.50000000 0.50000000 1.0 0.39534884 0.50000000 0.50000000 1.0 0.38372093 0.50000000 0.50000000 1.0 0.37209302 0.50000000 0.50000000 1.0 0.36046512 0.50000000 0.50000000 1.0 0.34883721 0.50000000 0.50000000 1.0 0.33720930 0.50000000 0.50000000 1.0 0.32558140 0.50000000 0.50000000 1.0 0.31395349 0.50000000 0.50000000 1.0 0.30232558 0.50000000 0.50000000 1.0 0.29069767 0.50000000 0.50000000 1.0 0.27906977 0.50000000 0.50000000 1.0 0.26744186 0.50000000 0.50000000 1.0 0.25581395 0.50000000 0.50000000 1.0 0.24418605 0.50000000 0.50000000 1.0 0.23255814 0.50000000 0.50000000 1.0 0.22093023 0.50000000 0.50000000 1.0 0.20930233 0.50000000 0.50000000 1.0 0.19767442 0.50000000 0.50000000 1.0 0.18604651 0.50000000 0.50000000 1.0 0.17441860 0.50000000 0.50000000 1.0 0.16279070 0.50000000 0.50000000 1.0 0.15116279 0.50000000 0.50000000 1.0 0.13953488 0.50000000 0.50000000 1.0 0.12790698 0.50000000 0.50000000 1.0 0.11627907 0.50000000 0.50000000 1.0 0.10465116 0.50000000 0.50000000 1.0 0.09302326 0.50000000 0.50000000 1.0 0.08139535 0.50000000 0.50000000 1.0 0.06976744 0.50000000 0.50000000 1.0 0.05813953 0.50000000 0.50000000 1.0 0.04651163 0.50000000 0.50000000 1.0 0.03488372 0.50000000 0.50000000 1.0 0.02325581 0.50000000 0.50000000 1.0 0.01162791 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.46875000 0.50000000 1.0 0.00000000 0.43750000 0.50000000 1.0 0.00000000 0.40625000 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.34375000 0.50000000 1.0 0.00000000 0.31250000 0.50000000 1.0 0.00000000 0.28125000 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.21875000 0.50000000 1.0 0.00000000 0.18750000 0.50000000 1.0 0.00000000 0.15625000 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.09375000 0.50000000 1.0 0.00000000 0.06250000 0.50000000 1.0 0.00000000 0.03125000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03333333 1.0 0.00000000 0.50000000 0.06666667 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.13333333 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.23333333 1.0 0.00000000 0.50000000 0.26666667 1.0 -0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36666667 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.43333333 1.0 0.00000000 0.50000000 0.46666667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 -0.00000000 0.23333333 1.0 0.50000000 -0.00000000 0.20000000 1.0 0.50000000 -0.00000000 0.16666667 1.0 0.50000000 -0.00000000 0.13333333 1.0 0.50000000 -0.00000000 0.10000000 1.0 0.50000000 -0.00000000 0.06666667 1.0 0.50000000 -0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03333333 1.0 0.50000000 0.50000000 0.06666667 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.13333333 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.23333333 1.0 0.50000000 0.50000000 0.26666667 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36666667 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.43333333 1.0 0.50000000 0.50000000 0.46666667 1.0 0.50000000 0.50000000 0.50000000 1.0