! Pwscf input file created with ciftopw.py ! Compound: MgB4Os3 &control calculation = 'bands' prefix = 'MgB4Os3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5381771481826956 celldm(2) = 1.0000000000000000 celldm(3) = 1.5981680610239510 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8862072474029485 nat = 16 ntyp = 3 ecutwfc = 59.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.00457038 0.00457038 0.00000000 1.0 0.00914077 0.00914077 0.00000000 1.0 0.01371115 0.01371115 0.00000000 1.0 0.01828153 0.01828153 0.00000000 1.0 0.02285192 0.02285192 0.00000000 1.0 0.02742230 0.02742230 0.00000000 1.0 0.03199268 0.03199268 0.00000000 1.0 0.03656306 0.03656306 0.00000000 1.0 0.04113345 0.04113345 0.00000000 1.0 0.04570383 0.04570383 0.00000000 1.0 0.05027421 0.05027421 0.00000000 1.0 0.05484460 0.05484460 0.00000000 1.0 0.05941498 0.05941498 0.00000000 1.0 0.06398536 0.06398536 0.00000000 1.0 0.06855575 0.06855575 0.00000000 1.0 0.07312613 0.07312613 0.00000000 1.0 0.07769651 0.07769651 0.00000000 1.0 0.08226690 0.08226690 0.00000000 1.0 0.08683728 0.08683728 0.00000000 1.0 0.09140766 0.09140766 0.00000000 1.0 0.09597804 0.09597804 0.00000000 1.0 0.10054843 0.10054843 0.00000000 1.0 0.10511881 0.10511881 0.00000000 1.0 0.10968919 0.10968919 0.00000000 1.0 0.11425958 0.11425958 0.00000000 1.0 0.11882996 0.11882996 0.00000000 1.0 0.12340034 0.12340034 0.00000000 1.0 0.12797073 0.12797073 0.00000000 1.0 0.13254111 0.13254111 0.00000000 1.0 0.13711149 0.13711149 0.00000000 1.0 0.14168187 0.14168187 0.00000000 1.0 0.14625226 0.14625226 0.00000000 1.0 0.15082264 0.15082264 0.00000000 1.0 0.15539302 0.15539302 0.00000000 1.0 0.15996341 0.15996341 0.00000000 1.0 0.16453379 0.16453379 0.00000000 1.0 0.16910417 0.16910417 0.00000000 1.0 0.17367456 0.17367456 0.00000000 1.0 0.17824494 0.17824494 0.00000000 1.0 0.18281532 0.18281532 0.00000000 1.0 0.18738571 0.18738571 0.00000000 1.0 0.19195609 0.19195609 0.00000000 1.0 0.19652647 0.19652647 0.00000000 1.0 0.20109685 0.20109685 0.00000000 1.0 0.20566724 0.20566724 0.00000000 1.0 0.21023762 0.21023762 0.00000000 1.0 0.21480800 0.21480800 0.00000000 1.0 0.21937839 0.21937839 0.00000000 1.0 0.22394877 0.22394877 0.00000000 1.0 0.22851915 0.22851915 0.00000000 1.0 0.23308954 0.23308954 0.00000000 1.0 0.23765992 0.23765992 0.00000000 1.0 0.24223030 0.24223030 0.00000000 1.0 0.24680069 0.24680069 0.00000000 1.0 0.25137107 0.25137107 0.00000000 1.0 0.25594145 0.25594145 0.00000000 1.0 0.26051183 0.26051183 0.00000000 1.0 0.26508222 0.26508222 0.00000000 1.0 0.26508222 0.26508222 0.00000000 1.0 0.24614777 0.28186206 0.00000000 1.0 0.22721333 0.29864190 0.00000000 1.0 0.20827889 0.31542174 0.00000000 1.0 0.18934444 0.33220158 0.00000000 1.0 0.17041000 0.34898143 0.00000000 1.0 0.15147555 0.36576127 0.00000000 1.0 0.13254111 0.38254111 0.00000000 1.0 0.11360666 0.39932095 0.00000000 1.0 0.09467222 0.41610079 0.00000000 1.0 0.07573778 0.43288063 0.00000000 1.0 0.05680333 0.44966048 0.00000000 1.0 0.03786889 0.46644032 0.00000000 1.0 0.01893444 0.48322016 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02941176 1.0 -0.00000000 0.50000000 0.05882353 1.0 -0.00000000 0.50000000 0.08823529 1.0 -0.00000000 0.50000000 0.11764706 1.0 -0.00000000 0.50000000 0.14705882 1.0 -0.00000000 0.50000000 0.17647059 1.0 -0.00000000 0.50000000 0.20588235 1.0 -0.00000000 0.50000000 0.23529412 1.0 -0.00000000 0.50000000 0.26470588 1.0 -0.00000000 0.50000000 0.29411765 1.0 -0.00000000 0.50000000 0.32352941 1.0 -0.00000000 0.50000000 0.35294118 1.0 -0.00000000 0.50000000 0.38235294 1.0 -0.00000000 0.50000000 0.41176471 1.0 -0.00000000 0.50000000 0.44117647 1.0 -0.00000000 0.50000000 0.47058824 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01893444 0.48322016 0.50000000 1.0 0.03786889 0.46644032 0.50000000 1.0 0.05680333 0.44966048 0.50000000 1.0 0.07573778 0.43288063 0.50000000 1.0 0.09467222 0.41610079 0.50000000 1.0 0.11360666 0.39932095 0.50000000 1.0 0.13254111 0.38254111 0.50000000 1.0 0.15147555 0.36576127 0.50000000 1.0 0.17041000 0.34898143 0.50000000 1.0 0.18934444 0.33220158 0.50000000 1.0 0.20827889 0.31542174 0.50000000 1.0 0.22721333 0.29864190 0.50000000 1.0 0.24614777 0.28186206 0.50000000 1.0 0.26508222 0.26508222 0.50000000 1.0 0.26508222 0.26508222 0.50000000 1.0 0.26051183 0.26051183 0.50000000 1.0 0.25594145 0.25594145 0.50000000 1.0 0.25137107 0.25137107 0.50000000 1.0 0.24680069 0.24680069 0.50000000 1.0 0.24223030 0.24223030 0.50000000 1.0 0.23765992 0.23765992 0.50000000 1.0 0.23308954 0.23308954 0.50000000 1.0 0.22851915 0.22851915 0.50000000 1.0 0.22394877 0.22394877 0.50000000 1.0 0.21937839 0.21937839 0.50000000 1.0 0.21480800 0.21480800 0.50000000 1.0 0.21023762 0.21023762 0.50000000 1.0 0.20566724 0.20566724 0.50000000 1.0 0.20109685 0.20109685 0.50000000 1.0 0.19652647 0.19652647 0.50000000 1.0 0.19195609 0.19195609 0.50000000 1.0 0.18738571 0.18738571 0.50000000 1.0 0.18281532 0.18281532 0.50000000 1.0 0.17824494 0.17824494 0.50000000 1.0 0.17367456 0.17367456 0.50000000 1.0 0.16910417 0.16910417 0.50000000 1.0 0.16453379 0.16453379 0.50000000 1.0 0.15996341 0.15996341 0.50000000 1.0 0.15539302 0.15539302 0.50000000 1.0 0.15082264 0.15082264 0.50000000 1.0 0.14625226 0.14625226 0.50000000 1.0 0.14168187 0.14168187 0.50000000 1.0 0.13711149 0.13711149 0.50000000 1.0 0.13254111 0.13254111 0.50000000 1.0 0.12797073 0.12797073 0.50000000 1.0 0.12340034 0.12340034 0.50000000 1.0 0.11882996 0.11882996 0.50000000 1.0 0.11425958 0.11425958 0.50000000 1.0 0.10968919 0.10968919 0.50000000 1.0 0.10511881 0.10511881 0.50000000 1.0 0.10054843 0.10054843 0.50000000 1.0 0.09597804 0.09597804 0.50000000 1.0 0.09140766 0.09140766 0.50000000 1.0 0.08683728 0.08683728 0.50000000 1.0 0.08226690 0.08226690 0.50000000 1.0 0.07769651 0.07769651 0.50000000 1.0 0.07312613 0.07312613 0.50000000 1.0 0.06855575 0.06855575 0.50000000 1.0 0.06398536 0.06398536 0.50000000 1.0 0.05941498 0.05941498 0.50000000 1.0 0.05484460 0.05484460 0.50000000 1.0 0.05027421 0.05027421 0.50000000 1.0 0.04570383 0.04570383 0.50000000 1.0 0.04113345 0.04113345 0.50000000 1.0 0.03656306 0.03656306 0.50000000 1.0 0.03199268 0.03199268 0.50000000 1.0 0.02742230 0.02742230 0.50000000 1.0 0.02285192 0.02285192 0.50000000 1.0 0.01828153 0.01828153 0.50000000 1.0 0.01371115 0.01371115 0.50000000 1.0 0.00914077 0.00914077 0.50000000 1.0 0.00457038 0.00457038 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.47058824 1.0 -0.00000000 0.00000000 0.44117647 1.0 0.00000000 -0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 -0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.20588235 1.0 -0.00000000 0.00000000 0.17647059 1.0 0.00000000 -0.00000000 0.14705882 1.0 0.00000000 -0.00000000 0.11764706 1.0 0.00000000 -0.00000000 0.08823529 1.0 0.00000000 -0.00000000 0.05882353 1.0 -0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01851852 0.01851852 0.00000000 1.0 -0.03703704 0.03703704 0.00000000 1.0 -0.05555556 0.05555556 0.00000000 1.0 -0.07407407 0.07407407 0.00000000 1.0 -0.09259259 0.09259259 0.00000000 1.0 -0.11111111 0.11111111 0.00000000 1.0 -0.12962963 0.12962963 0.00000000 1.0 -0.14814815 0.14814815 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18518519 0.18518519 0.00000000 1.0 -0.20370370 0.20370370 0.00000000 1.0 -0.22222222 0.22222222 0.00000000 1.0 -0.24074074 0.24074074 0.00000000 1.0 -0.25925926 0.25925926 0.00000000 1.0 -0.27777778 0.27777778 0.00000000 1.0 -0.29629630 0.29629630 0.00000000 1.0 -0.31481481 0.31481481 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35185185 0.35185185 0.00000000 1.0 -0.37037037 0.37037037 0.00000000 1.0 -0.38888889 0.38888889 0.00000000 1.0 -0.40740741 0.40740741 0.00000000 1.0 -0.42592593 0.42592593 0.00000000 1.0 -0.44444444 0.44444444 0.00000000 1.0 -0.46296296 0.46296296 0.00000000 1.0 -0.48148148 0.48148148 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49539377 0.50460623 0.00000000 1.0 -0.49078754 0.50921246 0.00000000 1.0 -0.48618131 0.51381869 0.00000000 1.0 -0.48157508 0.51842492 0.00000000 1.0 -0.47696884 0.52303116 0.00000000 1.0 -0.47236261 0.52763739 0.00000000 1.0 -0.46775638 0.53224362 0.00000000 1.0 -0.46315015 0.53684985 0.00000000 1.0 -0.45854392 0.54145608 0.00000000 1.0 -0.45393769 0.54606231 0.00000000 1.0 -0.44933146 0.55066854 0.00000000 1.0 -0.44472523 0.55527477 0.00000000 1.0 -0.44011900 0.55988100 0.00000000 1.0 -0.43551277 0.56448723 0.00000000 1.0 -0.43090653 0.56909347 0.00000000 1.0 -0.42630030 0.57369970 0.00000000 1.0 -0.42169407 0.57830593 0.00000000 1.0 -0.41708784 0.58291216 0.00000000 1.0 -0.41248161 0.58751839 0.00000000 1.0 -0.40787538 0.59212462 0.00000000 1.0 -0.40326915 0.59673085 0.00000000 1.0 -0.39866292 0.60133708 0.00000000 1.0 -0.39405669 0.60594331 0.00000000 1.0 -0.38945046 0.61054954 0.00000000 1.0 -0.38484422 0.61515578 0.00000000 1.0 -0.38023799 0.61976201 0.00000000 1.0 -0.37563176 0.62436824 0.00000000 1.0 -0.37102553 0.62897447 0.00000000 1.0 -0.36641930 0.63358070 0.00000000 1.0 -0.36181307 0.63818693 0.00000000 1.0 -0.35720684 0.64279316 0.00000000 1.0 -0.35260061 0.64739939 0.00000000 1.0 -0.34799438 0.65200562 0.00000000 1.0 -0.34338815 0.65661185 0.00000000 1.0 -0.33878191 0.66121809 0.00000000 1.0 -0.33417568 0.66582432 0.00000000 1.0 -0.32956945 0.67043055 0.00000000 1.0 -0.32496322 0.67503678 0.00000000 1.0 -0.32035699 0.67964301 0.00000000 1.0 -0.31575076 0.68424924 0.00000000 1.0 -0.31114453 0.68885547 0.00000000 1.0 -0.30653830 0.69346170 0.00000000 1.0 -0.30193207 0.69806793 0.00000000 1.0 -0.29732583 0.70267417 0.00000000 1.0 -0.29271960 0.70728040 0.00000000 1.0 -0.28811337 0.71188663 0.00000000 1.0 -0.28350714 0.71649286 0.00000000 1.0 -0.27890091 0.72109909 0.00000000 1.0 -0.27429468 0.72570532 0.00000000 1.0 -0.26968845 0.73031155 0.00000000 1.0 -0.26508222 0.73491778 0.00000000 1.0 -0.26508222 0.73491778 0.00000000 1.0 -0.26508222 0.73491778 0.02941176 1.0 -0.26508222 0.73491778 0.05882353 1.0 -0.26508222 0.73491778 0.08823529 1.0 -0.26508222 0.73491778 0.11764706 1.0 -0.26508222 0.73491778 0.14705882 1.0 -0.26508222 0.73491778 0.17647059 1.0 -0.26508222 0.73491778 0.20588235 1.0 -0.26508222 0.73491778 0.23529412 1.0 -0.26508222 0.73491778 0.26470588 1.0 -0.26508222 0.73491778 0.29411765 1.0 -0.26508222 0.73491778 0.32352941 1.0 -0.26508222 0.73491778 0.35294118 1.0 -0.26508222 0.73491778 0.38235294 1.0 -0.26508222 0.73491778 0.41176471 1.0 -0.26508222 0.73491778 0.44117647 1.0 -0.26508222 0.73491778 0.47058824 1.0 -0.26508222 0.73491778 0.50000000 1.0 -0.26508222 0.73491778 0.50000000 1.0 -0.26968845 0.73031155 0.50000000 1.0 -0.27429468 0.72570532 0.50000000 1.0 -0.27890091 0.72109909 0.50000000 1.0 -0.28350714 0.71649286 0.50000000 1.0 -0.28811337 0.71188663 0.50000000 1.0 -0.29271960 0.70728040 0.50000000 1.0 -0.29732583 0.70267417 0.50000000 1.0 -0.30193207 0.69806793 0.50000000 1.0 -0.30653830 0.69346170 0.50000000 1.0 -0.31114453 0.68885547 0.50000000 1.0 -0.31575076 0.68424924 0.50000000 1.0 -0.32035699 0.67964301 0.50000000 1.0 -0.32496322 0.67503678 0.50000000 1.0 -0.32956945 0.67043055 0.50000000 1.0 -0.33417568 0.66582432 0.50000000 1.0 -0.33878191 0.66121809 0.50000000 1.0 -0.34338815 0.65661185 0.50000000 1.0 -0.34799438 0.65200562 0.50000000 1.0 -0.35260061 0.64739939 0.50000000 1.0 -0.35720684 0.64279316 0.50000000 1.0 -0.36181307 0.63818693 0.50000000 1.0 -0.36641930 0.63358070 0.50000000 1.0 -0.37102553 0.62897447 0.50000000 1.0 -0.37563176 0.62436824 0.50000000 1.0 -0.38023799 0.61976201 0.50000000 1.0 -0.38484422 0.61515578 0.50000000 1.0 -0.38945046 0.61054954 0.50000000 1.0 -0.39405669 0.60594331 0.50000000 1.0 -0.39866292 0.60133708 0.50000000 1.0 -0.40326915 0.59673085 0.50000000 1.0 -0.40787538 0.59212462 0.50000000 1.0 -0.41248161 0.58751839 0.50000000 1.0 -0.41708784 0.58291216 0.50000000 1.0 -0.42169407 0.57830593 0.50000000 1.0 -0.42630030 0.57369970 0.50000000 1.0 -0.43090653 0.56909347 0.50000000 1.0 -0.43551277 0.56448723 0.50000000 1.0 -0.44011900 0.55988100 0.50000000 1.0 -0.44472523 0.55527477 0.50000000 1.0 -0.44933146 0.55066854 0.50000000 1.0 -0.45393769 0.54606231 0.50000000 1.0 -0.45854392 0.54145608 0.50000000 1.0 -0.46315015 0.53684985 0.50000000 1.0 -0.46775638 0.53224362 0.50000000 1.0 -0.47236261 0.52763739 0.50000000 1.0 -0.47696884 0.52303116 0.50000000 1.0 -0.48157508 0.51842492 0.50000000 1.0 -0.48618131 0.51381869 0.50000000 1.0 -0.49078754 0.50921246 0.50000000 1.0 -0.49539377 0.50460623 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47058824 1.0 -0.50000000 0.50000000 0.44117647 1.0 -0.50000000 0.50000000 0.41176471 1.0 -0.50000000 0.50000000 0.38235294 1.0 -0.50000000 0.50000000 0.35294118 1.0 -0.50000000 0.50000000 0.32352941 1.0 -0.50000000 0.50000000 0.29411765 1.0 -0.50000000 0.50000000 0.26470588 1.0 -0.50000000 0.50000000 0.23529412 1.0 -0.50000000 0.50000000 0.20588235 1.0 -0.50000000 0.50000000 0.17647059 1.0 -0.50000000 0.50000000 0.14705882 1.0 -0.50000000 0.50000000 0.11764706 1.0 -0.50000000 0.50000000 0.08823529 1.0 -0.50000000 0.50000000 0.05882353 1.0 -0.50000000 0.50000000 0.02941176 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0