! Pwscf input file created with ciftopw.py ! Compound: Li3CaMnN3 &control calculation = 'bands' prefix = 'Li3CaMnN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2649932770994496 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.6651673238545747 celldm(5) = 0.6651673238545747 celldm(6) = 0.6651673238545747 nat = 16 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 0.00000000 0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 -0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 -0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00894006 -0.00894006 1.0 0.50000000 0.01788012 -0.01788012 1.0 0.50000000 0.02682018 -0.02682018 1.0 0.50000000 0.03576024 -0.03576024 1.0 0.50000000 0.04470030 -0.04470030 1.0 0.50000000 0.05364036 -0.05364036 1.0 0.50000000 0.06258043 -0.06258043 1.0 0.50000000 0.07152049 -0.07152049 1.0 0.50000000 0.08046055 -0.08046055 1.0 0.50000000 0.08940061 -0.08940061 1.0 0.50000000 0.09834067 -0.09834067 1.0 0.50000000 0.10728073 -0.10728073 1.0 0.50000000 0.11622079 -0.11622079 1.0 0.50000000 0.12516085 -0.12516085 1.0 0.50000000 0.13410091 -0.13410091 1.0 0.50000000 0.14304097 -0.14304097 1.0 0.50000000 0.15198103 -0.15198103 1.0 0.50000000 0.16092109 -0.16092109 1.0 0.50000000 0.16986115 -0.16986115 1.0 0.50000000 0.17880122 -0.17880122 1.0 0.50000000 0.18774128 -0.18774128 1.0 0.50000000 0.19668134 -0.19668134 1.0 0.50000000 0.20562140 -0.20562140 1.0 0.50000000 0.21456146 -0.21456146 1.0 0.78543854 0.50000000 0.21456146 1.0 0.77651859 0.50000000 0.22348141 1.0 0.76759863 0.50000000 0.23240137 1.0 0.75867868 0.50000000 0.24132132 1.0 0.74975872 0.50000000 0.25024128 1.0 0.74083877 0.50000000 0.25916123 1.0 0.73191882 0.50000000 0.26808118 1.0 0.72299886 0.50000000 0.27700114 1.0 0.71407891 0.50000000 0.28592109 1.0 0.70515895 0.50000000 0.29484105 1.0 0.69623900 0.50000000 0.30376100 1.0 0.68731904 0.50000000 0.31268096 1.0 0.67839909 0.50000000 0.32160091 1.0 0.66947913 0.50000000 0.33052087 1.0 0.66055918 0.50000000 0.33944082 1.0 0.65163923 0.50000000 0.34836077 1.0 0.64271927 0.50000000 0.35728073 1.0 0.63379932 0.50000000 0.36620068 1.0 0.62487936 0.50000000 0.37512064 1.0 0.61595941 0.50000000 0.38404059 1.0 0.60703945 0.50000000 0.39296055 1.0 0.59811950 0.50000000 0.40188050 1.0 0.58919954 0.50000000 0.41080046 1.0 0.58027959 0.50000000 0.41972041 1.0 0.57135964 0.50000000 0.42864036 1.0 0.56243968 0.50000000 0.43756032 1.0 0.55351973 0.50000000 0.44648027 1.0 0.54459977 0.50000000 0.45540023 1.0 0.53567982 0.50000000 0.46432018 1.0 0.52675986 0.50000000 0.47324014 1.0 0.51783991 0.50000000 0.48216009 1.0 0.50891995 0.50000000 0.49108005 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48076923 0.48076923 0.48076923 1.0 0.46153846 0.46153846 0.46153846 1.0 0.44230769 0.44230769 0.44230769 1.0 0.42307692 0.42307692 0.42307692 1.0 0.40384615 0.40384615 0.40384615 1.0 0.38461538 0.38461538 0.38461538 1.0 0.36538462 0.36538462 0.36538462 1.0 0.34615385 0.34615385 0.34615385 1.0 0.32692308 0.32692308 0.32692308 1.0 0.30769231 0.30769231 0.30769231 1.0 0.28846154 0.28846154 0.28846154 1.0 0.26923077 0.26923077 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23076923 0.23076923 0.23076923 1.0 0.21153846 0.21153846 0.21153846 1.0 0.19230769 0.19230769 0.19230769 1.0 0.17307692 0.17307692 0.17307692 1.0 0.15384615 0.15384615 0.15384615 1.0 0.13461538 0.13461538 0.13461538 1.0 0.11538462 0.11538462 0.11538462 1.0 0.09615385 0.09615385 0.09615385 1.0 0.07692308 0.07692308 0.07692308 1.0 0.05769231 0.05769231 0.05769231 1.0 0.03846154 0.03846154 0.03846154 1.0 0.01923077 0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00893202 0.00000000 -0.00893202 1.0 0.01786404 0.00000000 -0.01786404 1.0 0.02679605 0.00000000 -0.02679605 1.0 0.03572807 0.00000000 -0.03572807 1.0 0.04466009 0.00000000 -0.04466009 1.0 0.05359211 0.00000000 -0.05359211 1.0 0.06252413 0.00000000 -0.06252413 1.0 0.07145615 0.00000000 -0.07145615 1.0 0.08038816 0.00000000 -0.08038816 1.0 0.08932018 0.00000000 -0.08932018 1.0 0.09825220 0.00000000 -0.09825220 1.0 0.10718422 0.00000000 -0.10718422 1.0 0.11611624 0.00000000 -0.11611624 1.0 0.12504826 0.00000000 -0.12504826 1.0 0.13398027 0.00000000 -0.13398027 1.0 0.14291229 0.00000000 -0.14291229 1.0 0.15184431 0.00000000 -0.15184431 1.0 0.16077633 0.00000000 -0.16077633 1.0 0.16970835 0.00000000 -0.16970835 1.0 0.17864036 0.00000000 -0.17864036 1.0 0.18757238 0.00000000 -0.18757238 1.0 0.19650440 0.00000000 -0.19650440 1.0 0.20543642 0.00000000 -0.20543642 1.0 0.21436844 0.00000000 -0.21436844 1.0 0.22330046 0.00000000 -0.22330046 1.0 0.23223247 0.00000000 -0.23223247 1.0 0.24116449 0.00000000 -0.24116449 1.0 0.25009651 0.00000000 -0.25009651 1.0 0.25902853 0.00000000 -0.25902853 1.0 0.26796055 0.00000000 -0.26796055 1.0 0.27689257 0.00000000 -0.27689257 1.0 0.28582458 0.00000000 -0.28582458 1.0 0.29475660 0.00000000 -0.29475660 1.0 0.30368862 0.00000000 -0.30368862 1.0 0.31262064 0.00000000 -0.31262064 1.0 0.32155266 0.00000000 -0.32155266 1.0 0.33048467 0.00000000 -0.33048467 1.0 0.33941669 0.00000000 -0.33941669 1.0 0.34834871 -0.00000000 -0.34834871 1.0 0.35728073 0.00000000 -0.35728073 1.0 0.64271927 0.35728073 0.00000000 1.0 0.63379932 0.36620068 0.00000000 1.0 0.62487936 0.37512064 0.00000000 1.0 0.61595941 0.38404059 0.00000000 1.0 0.60703945 0.39296055 0.00000000 1.0 0.59811950 0.40188050 0.00000000 1.0 0.58919954 0.41080046 0.00000000 1.0 0.58027959 0.41972041 0.00000000 1.0 0.57135964 0.42864036 0.00000000 1.0 0.56243968 0.43756032 0.00000000 1.0 0.55351973 0.44648027 0.00000000 1.0 0.54459977 0.45540023 0.00000000 1.0 0.53567982 0.46432018 0.00000000 1.0 0.52675986 0.47324014 0.00000000 1.0 0.51783991 0.48216009 0.00000000 1.0 0.50891995 0.49108005 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51427193 0.51427193 0.02145615 1.0 0.52854385 0.52854385 0.04291229 1.0 0.54281578 0.54281578 0.06436844 1.0 0.55708771 0.55708771 0.08582458 1.0 0.57135964 0.57135964 0.10728073 1.0 0.58563156 0.58563156 0.12873687 1.0 0.59990349 0.59990349 0.15019302 1.0 0.61417542 0.61417542 0.17164917 1.0 0.62844734 0.62844734 0.19310531 1.0 0.64271927 0.64271927 0.21456146 1.0 0.64271927 0.64271927 0.21456146 1.0 0.63762215 0.63762215 0.22475569 1.0 0.63252504 0.63252504 0.23494993 1.0 0.62742792 0.62742792 0.24514416 1.0 0.62233080 0.62233080 0.25533839 1.0 0.61723369 0.61723369 0.26553263 1.0 0.61213657 0.61213657 0.27572686 1.0 0.60703945 0.60703945 0.28592109 1.0 0.60194234 0.60194234 0.29611533 1.0 0.59684522 0.59684522 0.30630956 1.0 0.59174810 0.59174810 0.31650379 1.0 0.58665099 0.58665099 0.32669803 1.0 0.58155387 0.58155387 0.33689226 1.0 0.57645675 0.57645675 0.34708650 1.0 0.57135964 0.57135964 0.35728073 1.0 0.56626252 0.56626252 0.36747496 1.0 0.56116540 0.56116540 0.37766920 1.0 0.55606829 0.55606829 0.38786343 1.0 0.55097117 0.55097117 0.39805766 1.0 0.54587405 0.54587405 0.40825190 1.0 0.54077693 0.54077693 0.41844613 1.0 0.53567982 0.53567982 0.42864036 1.0 0.53058270 0.53058270 0.43883460 1.0 0.52548558 0.52548558 0.44902883 1.0 0.52038847 0.52038847 0.45922307 1.0 0.51529135 0.51529135 0.46941730 1.0 0.51019423 0.51019423 0.47961153 1.0 0.50509712 0.50509712 0.48980577 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51585770 0.01984893 0.01984893 1.0 0.53171539 0.03969786 0.03969786 1.0 0.54757309 0.05954679 0.05954679 1.0 0.56343079 0.07939572 0.07939572 1.0 0.57928848 0.09924465 0.09924465 1.0 0.59514618 0.11909358 0.11909358 1.0 0.61100388 0.13894251 0.13894251 1.0 0.62686157 0.15879144 0.15879144 1.0 0.64271927 0.17864036 0.17864036 1.0 0.65857697 0.19848929 0.19848929 1.0 0.67443466 0.21833822 0.21833822 1.0 0.69029236 0.23818715 0.23818715 1.0 0.70615006 0.25803608 0.25803608 1.0 0.72200775 0.27788501 0.27788501 1.0 0.73786545 0.29773394 0.29773394 1.0 0.75372315 0.31758287 0.31758287 1.0 0.76958085 0.33743180 0.33743180 1.0 0.78543854 0.35728073 0.35728073 1.0