! Pwscf input file created with ciftopw.py ! Compound: BaCdO2 &control calculation = 'bands' prefix = 'BaCdO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.9163971197400000 celldm(2) = 1.6852459016393442 celldm(3) = 3.2650273224043711 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 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 0.01923077 0.00000000 1.0 0.50000000 0.03846154 0.00000000 1.0 0.50000000 0.05769231 0.00000000 1.0 0.50000000 0.07692308 0.00000000 1.0 0.50000000 0.09615385 0.00000000 1.0 0.50000000 0.11538462 0.00000000 1.0 0.50000000 0.13461538 0.00000000 1.0 0.50000000 0.15384615 0.00000000 1.0 0.50000000 0.17307692 0.00000000 1.0 0.50000000 0.19230769 0.00000000 1.0 0.50000000 0.21153846 0.00000000 1.0 0.50000000 0.23076923 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26923077 0.00000000 1.0 0.50000000 0.28846154 0.00000000 1.0 0.50000000 0.30769231 0.00000000 1.0 0.50000000 0.32692308 0.00000000 1.0 0.50000000 0.34615385 0.00000000 1.0 0.50000000 0.36538462 0.00000000 1.0 0.50000000 0.38461538 0.00000000 1.0 0.50000000 0.40384615 0.00000000 1.0 0.50000000 0.42307692 0.00000000 1.0 0.50000000 0.44230769 0.00000000 1.0 0.50000000 0.46153846 0.00000000 1.0 0.50000000 0.48076923 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 0.48076923 0.00000000 1.0 0.00000000 0.46153846 0.00000000 1.0 0.00000000 0.44230769 0.00000000 1.0 0.00000000 0.42307692 0.00000000 1.0 0.00000000 0.40384615 0.00000000 1.0 0.00000000 0.38461538 0.00000000 1.0 0.00000000 0.36538462 0.00000000 1.0 0.00000000 0.34615385 0.00000000 1.0 0.00000000 0.32692308 0.00000000 1.0 0.00000000 0.30769231 0.00000000 1.0 0.00000000 0.28846154 0.00000000 1.0 0.00000000 0.26923077 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23076923 0.00000000 1.0 0.00000000 0.21153846 0.00000000 1.0 0.00000000 0.19230769 0.00000000 1.0 0.00000000 0.17307692 0.00000000 1.0 0.00000000 0.15384615 0.00000000 1.0 0.00000000 0.13461538 0.00000000 1.0 0.00000000 0.11538462 0.00000000 1.0 0.00000000 0.09615385 0.00000000 1.0 0.00000000 0.07692308 0.00000000 1.0 0.00000000 0.05769231 0.00000000 1.0 0.00000000 0.03846154 0.00000000 1.0 0.00000000 0.01923077 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.03571429 1.0 -0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.10714286 1.0 -0.00000000 0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.17857143 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 -0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 -0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 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 0.01923077 0.50000000 1.0 0.50000000 0.03846154 0.50000000 1.0 0.50000000 0.05769231 0.50000000 1.0 0.50000000 0.07692308 0.50000000 1.0 0.50000000 0.09615385 0.50000000 1.0 0.50000000 0.11538462 0.50000000 1.0 0.50000000 0.13461538 0.50000000 1.0 0.50000000 0.15384615 0.50000000 1.0 0.50000000 0.17307692 0.50000000 1.0 0.50000000 0.19230769 0.50000000 1.0 0.50000000 0.21153846 0.50000000 1.0 0.50000000 0.23076923 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26923077 0.50000000 1.0 0.50000000 0.28846154 0.50000000 1.0 0.50000000 0.30769231 0.50000000 1.0 0.50000000 0.32692308 0.50000000 1.0 0.50000000 0.34615385 0.50000000 1.0 0.50000000 0.36538462 0.50000000 1.0 0.50000000 0.38461538 0.50000000 1.0 0.50000000 0.40384615 0.50000000 1.0 0.50000000 0.42307692 0.50000000 1.0 0.50000000 0.44230769 0.50000000 1.0 0.50000000 0.46153846 0.50000000 1.0 0.50000000 0.48076923 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 0.48076923 0.50000000 1.0 0.00000000 0.46153846 0.50000000 1.0 0.00000000 0.44230769 0.50000000 1.0 0.00000000 0.42307692 0.50000000 1.0 0.00000000 0.40384615 0.50000000 1.0 0.00000000 0.38461538 0.50000000 1.0 0.00000000 0.36538462 0.50000000 1.0 0.00000000 0.34615385 0.50000000 1.0 0.00000000 0.32692308 0.50000000 1.0 0.00000000 0.30769231 0.50000000 1.0 0.00000000 0.28846154 0.50000000 1.0 0.00000000 0.26923077 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23076923 0.50000000 1.0 0.00000000 0.21153846 0.50000000 1.0 0.00000000 0.19230769 0.50000000 1.0 0.00000000 0.17307692 0.50000000 1.0 0.00000000 0.15384615 0.50000000 1.0 0.00000000 0.13461538 0.50000000 1.0 0.00000000 0.11538462 0.50000000 1.0 0.00000000 0.09615385 0.50000000 1.0 0.00000000 0.07692308 0.50000000 1.0 0.00000000 0.05769231 0.50000000 1.0 0.00000000 0.03846154 0.50000000 1.0 0.00000000 0.01923077 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.32142857 1.0 -0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.39285714 1.0 -0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 -0.00000000 0.42857143 1.0 0.50000000 -0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 -0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 -0.00000000 0.14285714 1.0 0.50000000 -0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 -0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03571429 1.0 0.50000000 0.50000000 0.07142857 1.0 0.50000000 0.50000000 0.10714286 1.0 0.50000000 0.50000000 0.14285714 1.0 0.50000000 0.50000000 0.17857143 1.0 0.50000000 0.50000000 0.21428571 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.28571429 1.0 0.50000000 0.50000000 0.32142857 1.0 0.50000000 0.50000000 0.35714286 1.0 0.50000000 0.50000000 0.39285714 1.0 0.50000000 0.50000000 0.42857143 1.0 0.50000000 0.50000000 0.46428571 1.0 0.50000000 0.50000000 0.50000000 1.0