! Pwscf input file created with ciftopw.py ! Compound: MgCrO4 &control calculation = 'bands' prefix = 'MgCrO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4599819378301540 celldm(2) = 1.0000000000000002 celldm(3) = 1.2279247181149913 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3971093680331571 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 386.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 354 0.00000000 0.00000000 0.00000000 1.0 0.00872882 0.00872882 0.00000000 1.0 0.01745765 0.01745765 0.00000000 1.0 0.02618647 0.02618647 0.00000000 1.0 0.03491530 0.03491530 0.00000000 1.0 0.04364412 0.04364412 0.00000000 1.0 0.05237294 0.05237294 0.00000000 1.0 0.06110177 0.06110177 0.00000000 1.0 0.06983059 0.06983059 0.00000000 1.0 0.07855942 0.07855942 0.00000000 1.0 0.08728824 0.08728824 0.00000000 1.0 0.09601707 0.09601707 0.00000000 1.0 0.10474589 0.10474589 0.00000000 1.0 0.11347471 0.11347471 0.00000000 1.0 0.12220354 0.12220354 0.00000000 1.0 0.13093236 0.13093236 0.00000000 1.0 0.13966119 0.13966119 0.00000000 1.0 0.14839001 0.14839001 0.00000000 1.0 0.15711883 0.15711883 0.00000000 1.0 0.16584766 0.16584766 0.00000000 1.0 0.17457648 0.17457648 0.00000000 1.0 0.18330531 0.18330531 0.00000000 1.0 0.19203413 0.19203413 0.00000000 1.0 0.20076295 0.20076295 0.00000000 1.0 0.20949178 0.20949178 0.00000000 1.0 0.21822060 0.21822060 0.00000000 1.0 0.22694943 0.22694943 0.00000000 1.0 0.23567825 0.23567825 0.00000000 1.0 0.24440708 0.24440708 0.00000000 1.0 0.25313590 0.25313590 0.00000000 1.0 0.26186472 0.26186472 0.00000000 1.0 0.27059355 0.27059355 0.00000000 1.0 0.27932237 0.27932237 0.00000000 1.0 0.28805120 0.28805120 0.00000000 1.0 0.29678002 0.29678002 0.00000000 1.0 0.30550884 0.30550884 0.00000000 1.0 0.31423767 0.31423767 0.00000000 1.0 0.32296649 0.32296649 0.00000000 1.0 0.33169532 0.33169532 0.00000000 1.0 0.34042414 0.34042414 0.00000000 1.0 0.34915296 0.34915296 0.00000000 1.0 0.35788179 0.35788179 0.00000000 1.0 0.35788179 0.35788179 0.00000000 1.0 0.34232171 0.36406084 0.00000000 1.0 0.32676163 0.37023989 0.00000000 1.0 0.31120156 0.37641895 0.00000000 1.0 0.29564148 0.38259800 0.00000000 1.0 0.28008140 0.38877705 0.00000000 1.0 0.26452132 0.39495610 0.00000000 1.0 0.24896124 0.40113516 0.00000000 1.0 0.23340117 0.40731421 0.00000000 1.0 0.21784109 0.41349326 0.00000000 1.0 0.20228101 0.41967232 0.00000000 1.0 0.18672093 0.42585137 0.00000000 1.0 0.17116086 0.43203042 0.00000000 1.0 0.15560078 0.43820947 0.00000000 1.0 0.14004070 0.44438853 0.00000000 1.0 0.12448062 0.45056758 0.00000000 1.0 0.10892054 0.45674663 0.00000000 1.0 0.09336047 0.46292568 0.00000000 1.0 0.07780039 0.46910474 0.00000000 1.0 0.06224031 0.47528379 0.00000000 1.0 0.04668023 0.48146284 0.00000000 1.0 0.03112016 0.48764189 0.00000000 1.0 0.01556008 0.49382095 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01923077 1.0 -0.00000000 0.50000000 0.03846154 1.0 -0.00000000 0.50000000 0.05769231 1.0 -0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.09615385 1.0 -0.00000000 0.50000000 0.11538462 1.0 -0.00000000 0.50000000 0.13461538 1.0 -0.00000000 0.50000000 0.15384615 1.0 -0.00000000 0.50000000 0.17307692 1.0 -0.00000000 0.50000000 0.19230769 1.0 -0.00000000 0.50000000 0.21153846 1.0 -0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.28846154 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.32692308 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.36538462 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.40384615 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.44230769 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.48076923 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01556008 0.49382095 0.50000000 1.0 0.03112016 0.48764189 0.50000000 1.0 0.04668023 0.48146284 0.50000000 1.0 0.06224031 0.47528379 0.50000000 1.0 0.07780039 0.46910474 0.50000000 1.0 0.09336047 0.46292568 0.50000000 1.0 0.10892054 0.45674663 0.50000000 1.0 0.12448062 0.45056758 0.50000000 1.0 0.14004070 0.44438853 0.50000000 1.0 0.15560078 0.43820947 0.50000000 1.0 0.17116086 0.43203042 0.50000000 1.0 0.18672093 0.42585137 0.50000000 1.0 0.20228101 0.41967232 0.50000000 1.0 0.21784109 0.41349326 0.50000000 1.0 0.23340117 0.40731421 0.50000000 1.0 0.24896124 0.40113516 0.50000000 1.0 0.26452132 0.39495610 0.50000000 1.0 0.28008140 0.38877705 0.50000000 1.0 0.29564148 0.38259800 0.50000000 1.0 0.31120156 0.37641895 0.50000000 1.0 0.32676163 0.37023989 0.50000000 1.0 0.34232171 0.36406084 0.50000000 1.0 0.35788179 0.35788179 0.50000000 1.0 0.35788179 0.35788179 0.50000000 1.0 0.34915296 0.34915296 0.50000000 1.0 0.34042414 0.34042414 0.50000000 1.0 0.33169532 0.33169532 0.50000000 1.0 0.32296649 0.32296649 0.50000000 1.0 0.31423767 0.31423767 0.50000000 1.0 0.30550884 0.30550884 0.50000000 1.0 0.29678002 0.29678002 0.50000000 1.0 0.28805120 0.28805120 0.50000000 1.0 0.27932237 0.27932237 0.50000000 1.0 0.27059355 0.27059355 0.50000000 1.0 0.26186472 0.26186472 0.50000000 1.0 0.25313590 0.25313590 0.50000000 1.0 0.24440708 0.24440708 0.50000000 1.0 0.23567825 0.23567825 0.50000000 1.0 0.22694943 0.22694943 0.50000000 1.0 0.21822060 0.21822060 0.50000000 1.0 0.20949178 0.20949178 0.50000000 1.0 0.20076295 0.20076295 0.50000000 1.0 0.19203413 0.19203413 0.50000000 1.0 0.18330531 0.18330531 0.50000000 1.0 0.17457648 0.17457648 0.50000000 1.0 0.16584766 0.16584766 0.50000000 1.0 0.15711883 0.15711883 0.50000000 1.0 0.14839001 0.14839001 0.50000000 1.0 0.13966119 0.13966119 0.50000000 1.0 0.13093236 0.13093236 0.50000000 1.0 0.12220354 0.12220354 0.50000000 1.0 0.11347471 0.11347471 0.50000000 1.0 0.10474589 0.10474589 0.50000000 1.0 0.09601707 0.09601707 0.50000000 1.0 0.08728824 0.08728824 0.50000000 1.0 0.07855942 0.07855942 0.50000000 1.0 0.06983059 0.06983059 0.50000000 1.0 0.06110177 0.06110177 0.50000000 1.0 0.05237294 0.05237294 0.50000000 1.0 0.04364412 0.04364412 0.50000000 1.0 0.03491530 0.03491530 0.50000000 1.0 0.02618647 0.02618647 0.50000000 1.0 0.01745765 0.01745765 0.50000000 1.0 0.00872882 0.00872882 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48076923 1.0 -0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.44230769 1.0 -0.00000000 -0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.38461538 1.0 -0.00000000 -0.00000000 0.36538462 1.0 -0.00000000 -0.00000000 0.34615385 1.0 0.00000000 -0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.30769231 1.0 -0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23076923 1.0 -0.00000000 -0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.13461538 1.0 -0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.05769231 1.0 -0.00000000 0.00000000 0.03846154 1.0 0.00000000 -0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01315789 0.01315789 0.00000000 1.0 -0.02631579 0.02631579 0.00000000 1.0 -0.03947368 0.03947368 0.00000000 1.0 -0.05263158 0.05263158 0.00000000 1.0 -0.06578947 0.06578947 0.00000000 1.0 -0.07894737 0.07894737 0.00000000 1.0 -0.09210526 0.09210526 0.00000000 1.0 -0.10526316 0.10526316 0.00000000 1.0 -0.11842105 0.11842105 0.00000000 1.0 -0.13157895 0.13157895 0.00000000 1.0 -0.14473684 0.14473684 0.00000000 1.0 -0.15789474 0.15789474 0.00000000 1.0 -0.17105263 0.17105263 0.00000000 1.0 -0.18421053 0.18421053 0.00000000 1.0 -0.19736842 0.19736842 0.00000000 1.0 -0.21052632 0.21052632 0.00000000 1.0 -0.22368421 0.22368421 0.00000000 1.0 -0.23684211 0.23684211 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26315789 0.26315789 0.00000000 1.0 -0.27631579 0.27631579 0.00000000 1.0 -0.28947368 0.28947368 0.00000000 1.0 -0.30263158 0.30263158 0.00000000 1.0 -0.31578947 0.31578947 0.00000000 1.0 -0.32894737 0.32894737 0.00000000 1.0 -0.34210526 0.34210526 0.00000000 1.0 -0.35526316 0.35526316 0.00000000 1.0 -0.36842105 0.36842105 0.00000000 1.0 -0.38157895 0.38157895 0.00000000 1.0 -0.39473684 0.39473684 0.00000000 1.0 -0.40789474 0.40789474 0.00000000 1.0 -0.42105263 0.42105263 0.00000000 1.0 -0.43421053 0.43421053 0.00000000 1.0 -0.44736842 0.44736842 0.00000000 1.0 -0.46052632 0.46052632 0.00000000 1.0 -0.47368421 0.47368421 0.00000000 1.0 -0.48684211 0.48684211 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49164011 0.50835989 0.00000000 1.0 -0.48328021 0.51671979 0.00000000 1.0 -0.47492032 0.52507968 0.00000000 1.0 -0.46656042 0.53343958 0.00000000 1.0 -0.45820053 0.54179947 0.00000000 1.0 -0.44984063 0.55015937 0.00000000 1.0 -0.44148074 0.55851926 0.00000000 1.0 -0.43312084 0.56687916 0.00000000 1.0 -0.42476095 0.57523905 0.00000000 1.0 -0.41640105 0.58359895 0.00000000 1.0 -0.40804116 0.59195884 0.00000000 1.0 -0.39968126 0.60031874 0.00000000 1.0 -0.39132137 0.60867863 0.00000000 1.0 -0.38296147 0.61703853 0.00000000 1.0 -0.37460158 0.62539842 0.00000000 1.0 -0.36624168 0.63375832 0.00000000 1.0 -0.35788179 0.64211821 0.00000000 1.0 -0.35788179 0.64211821 0.00000000 1.0 -0.35788179 0.64211821 0.01923077 1.0 -0.35788179 0.64211821 0.03846154 1.0 -0.35788179 0.64211821 0.05769231 1.0 -0.35788179 0.64211821 0.07692308 1.0 -0.35788179 0.64211821 0.09615385 1.0 -0.35788179 0.64211821 0.11538462 1.0 -0.35788179 0.64211821 0.13461538 1.0 -0.35788179 0.64211821 0.15384615 1.0 -0.35788179 0.64211821 0.17307692 1.0 -0.35788179 0.64211821 0.19230769 1.0 -0.35788179 0.64211821 0.21153846 1.0 -0.35788179 0.64211821 0.23076923 1.0 -0.35788179 0.64211821 0.25000000 1.0 -0.35788179 0.64211821 0.26923077 1.0 -0.35788179 0.64211821 0.28846154 1.0 -0.35788179 0.64211821 0.30769231 1.0 -0.35788179 0.64211821 0.32692308 1.0 -0.35788179 0.64211821 0.34615385 1.0 -0.35788179 0.64211821 0.36538462 1.0 -0.35788179 0.64211821 0.38461538 1.0 -0.35788179 0.64211821 0.40384615 1.0 -0.35788179 0.64211821 0.42307692 1.0 -0.35788179 0.64211821 0.44230769 1.0 -0.35788179 0.64211821 0.46153846 1.0 -0.35788179 0.64211821 0.48076923 1.0 -0.35788179 0.64211821 0.50000000 1.0 -0.35788179 0.64211821 0.50000000 1.0 -0.36624168 0.63375832 0.50000000 1.0 -0.37460158 0.62539842 0.50000000 1.0 -0.38296147 0.61703853 0.50000000 1.0 -0.39132137 0.60867863 0.50000000 1.0 -0.39968126 0.60031874 0.50000000 1.0 -0.40804116 0.59195884 0.50000000 1.0 -0.41640105 0.58359895 0.50000000 1.0 -0.42476095 0.57523905 0.50000000 1.0 -0.43312084 0.56687916 0.50000000 1.0 -0.44148074 0.55851926 0.50000000 1.0 -0.44984063 0.55015937 0.50000000 1.0 -0.45820053 0.54179947 0.50000000 1.0 -0.46656042 0.53343958 0.50000000 1.0 -0.47492032 0.52507968 0.50000000 1.0 -0.48328021 0.51671979 0.50000000 1.0 -0.49164011 0.50835989 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48076923 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.44230769 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.40384615 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.36538462 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.32692308 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.28846154 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.21153846 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.17307692 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.13461538 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.09615385 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.05769231 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.01923077 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01315789 0.01315789 0.50000000 1.0 -0.02631579 0.02631579 0.50000000 1.0 -0.03947368 0.03947368 0.50000000 1.0 -0.05263158 0.05263158 0.50000000 1.0 -0.06578947 0.06578947 0.50000000 1.0 -0.07894737 0.07894737 0.50000000 1.0 -0.09210526 0.09210526 0.50000000 1.0 -0.10526316 0.10526316 0.50000000 1.0 -0.11842105 0.11842105 0.50000000 1.0 -0.13157895 0.13157895 0.50000000 1.0 -0.14473684 0.14473684 0.50000000 1.0 -0.15789474 0.15789474 0.50000000 1.0 -0.17105263 0.17105263 0.50000000 1.0 -0.18421053 0.18421053 0.50000000 1.0 -0.19736842 0.19736842 0.50000000 1.0 -0.21052632 0.21052632 0.50000000 1.0 -0.22368421 0.22368421 0.50000000 1.0 -0.23684211 0.23684211 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26315789 0.26315789 0.50000000 1.0 -0.27631579 0.27631579 0.50000000 1.0 -0.28947368 0.28947368 0.50000000 1.0 -0.30263158 0.30263158 0.50000000 1.0 -0.31578947 0.31578947 0.50000000 1.0 -0.32894737 0.32894737 0.50000000 1.0 -0.34210526 0.34210526 0.50000000 1.0 -0.35526316 0.35526316 0.50000000 1.0 -0.36842105 0.36842105 0.50000000 1.0 -0.38157895 0.38157895 0.50000000 1.0 -0.39473684 0.39473684 0.50000000 1.0 -0.40789474 0.40789474 0.50000000 1.0 -0.42105263 0.42105263 0.50000000 1.0 -0.43421053 0.43421053 0.50000000 1.0 -0.44736842 0.44736842 0.50000000 1.0 -0.46052632 0.46052632 0.50000000 1.0 -0.47368421 0.47368421 0.50000000 1.0 -0.48684211 0.48684211 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0