! Pwscf input file created with ciftopw.py ! Compound: KMnF3 &control calculation = 'bands' prefix = 'KMnF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9195612089591361 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5062766372731089 celldm(5) = -0.5062766372731089 celldm(6) = 0.0125532745462177 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01282051 1.0 0.00000000 0.00000000 0.02564103 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05128205 1.0 0.00000000 0.00000000 0.06410256 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 -0.00000000 0.08974359 1.0 0.00000000 0.00000000 0.10256410 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12820513 1.0 0.00000000 0.00000000 0.14102564 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.17948718 1.0 0.00000000 -0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.20512821 1.0 0.00000000 0.00000000 0.21794872 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 -0.00000000 0.24358974 1.0 0.00000000 0.00000000 0.25641026 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28205128 1.0 0.00000000 -0.00000000 0.29487179 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 -0.00000000 0.32051282 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.34615385 1.0 0.00000000 -0.00000000 0.35897436 1.0 0.00000000 0.00000000 0.37179487 1.0 0.00000000 -0.00000000 0.38461538 1.0 -0.00000000 0.00000000 0.39743590 1.0 0.00000000 0.00000000 0.41025641 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.43589744 1.0 0.00000000 -0.00000000 0.44871795 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.47435897 1.0 0.00000000 -0.00000000 0.48717949 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01283164 0.01283164 0.50000000 1.0 -0.02566328 0.02566328 0.50000000 1.0 -0.03849492 0.03849492 0.50000000 1.0 -0.05132656 0.05132656 0.50000000 1.0 -0.06415820 0.06415820 0.50000000 1.0 -0.07698985 0.07698985 0.50000000 1.0 -0.08982149 0.08982149 0.50000000 1.0 -0.10265313 0.10265313 0.50000000 1.0 -0.11548477 0.11548477 0.50000000 1.0 -0.12831641 0.12831641 0.50000000 1.0 -0.14114805 0.14114805 0.50000000 1.0 -0.15397969 0.15397969 0.50000000 1.0 -0.16681133 0.16681133 0.50000000 1.0 -0.17964297 0.17964297 0.50000000 1.0 -0.19247461 0.19247461 0.50000000 1.0 -0.20530626 0.20530626 0.50000000 1.0 -0.21813790 0.21813790 0.50000000 1.0 -0.23096954 0.23096954 0.50000000 1.0 -0.24380118 0.24380118 0.50000000 1.0 -0.24380118 0.24380118 0.50000000 1.0 -0.25234114 0.25234114 0.49146004 1.0 -0.26088110 0.26088110 0.48292008 1.0 -0.26942106 0.26942106 0.47438012 1.0 -0.27796102 0.27796102 0.46584016 1.0 -0.28650098 0.28650098 0.45730020 1.0 -0.29504094 0.29504094 0.44876024 1.0 -0.30358090 0.30358090 0.44022027 1.0 -0.31212086 0.31212086 0.43168031 1.0 -0.32066082 0.32066082 0.42314035 1.0 -0.32920079 0.32920079 0.41460039 1.0 -0.33774075 0.33774075 0.40606043 1.0 -0.34628071 0.34628071 0.39752047 1.0 -0.35482067 0.35482067 0.38898051 1.0 -0.36336063 0.36336063 0.38044055 1.0 -0.37190059 0.37190059 0.37190059 1.0 -0.37190059 0.37190059 0.37190059 1.0 -0.36282984 0.36282984 0.36282984 1.0 -0.35375910 0.35375910 0.35375910 1.0 -0.34468835 0.34468835 0.34468835 1.0 -0.33561760 0.33561760 0.33561760 1.0 -0.32654686 0.32654686 0.32654686 1.0 -0.31747611 0.31747611 0.31747611 1.0 -0.30840537 0.30840537 0.30840537 1.0 -0.29933462 0.29933462 0.29933462 1.0 -0.29026387 0.29026387 0.29026387 1.0 -0.28119313 0.28119313 0.28119313 1.0 -0.27212238 0.27212238 0.27212238 1.0 -0.26305164 0.26305164 0.26305164 1.0 -0.25398089 0.25398089 0.25398089 1.0 -0.24491014 0.24491014 0.24491014 1.0 -0.23583940 0.23583940 0.23583940 1.0 -0.22676865 0.22676865 0.22676865 1.0 -0.21769791 0.21769791 0.21769791 1.0 -0.20862716 0.20862716 0.20862716 1.0 -0.19955641 0.19955641 0.19955641 1.0 -0.19048567 0.19048567 0.19048567 1.0 -0.18141492 0.18141492 0.18141492 1.0 -0.17234418 0.17234418 0.17234418 1.0 -0.16327343 0.16327343 0.16327343 1.0 -0.15420268 0.15420268 0.15420268 1.0 -0.14513194 0.14513194 0.14513194 1.0 -0.13606119 0.13606119 0.13606119 1.0 -0.12699045 0.12699045 0.12699045 1.0 -0.11791970 0.11791970 0.11791970 1.0 -0.10884895 0.10884895 0.10884895 1.0 -0.09977821 0.09977821 0.09977821 1.0 -0.09070746 0.09070746 0.09070746 1.0 -0.08163671 0.08163671 0.08163671 1.0 -0.07256597 0.07256597 0.07256597 1.0 -0.06349522 0.06349522 0.06349522 1.0 -0.05442448 0.05442448 0.05442448 1.0 -0.04535373 0.04535373 0.04535373 1.0 -0.03628298 0.03628298 0.03628298 1.0 -0.02721224 0.02721224 0.02721224 1.0 -0.01814149 0.01814149 0.01814149 1.0 -0.00907075 0.00907075 0.00907075 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 -0.01282051 1.0 0.02564103 0.02564103 -0.02564103 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.05128205 0.05128205 -0.05128205 1.0 0.06410256 0.06410256 -0.06410256 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.08974359 0.08974359 -0.08974359 1.0 0.10256410 0.10256410 -0.10256410 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.12820513 0.12820513 -0.12820513 1.0 0.14102564 0.14102564 -0.14102564 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.17948718 0.17948718 -0.17948718 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.20512821 0.20512821 -0.20512821 1.0 0.21794872 0.21794872 -0.21794872 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.24358974 0.24358974 -0.24358974 1.0 0.25641026 0.25641026 -0.25641026 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.28205128 0.28205128 -0.28205128 1.0 0.29487179 0.29487179 -0.29487179 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.32051282 0.32051282 -0.32051282 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.35897436 0.35897436 -0.35897436 1.0 0.37179487 0.37179487 -0.37179487 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.39743590 0.39743590 -0.39743590 1.0 0.41025641 0.41025641 -0.41025641 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.43589744 0.43589744 -0.43589744 1.0 0.44871795 0.44871795 -0.44871795 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.47435897 0.47435897 -0.47435897 1.0 0.48717949 0.48717949 -0.48717949 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49146004 0.50853996 -0.49146004 1.0 0.48292008 0.51707992 -0.48292008 1.0 0.47438012 0.52561988 -0.47438012 1.0 0.46584016 0.53415984 -0.46584016 1.0 0.45730020 0.54269980 -0.45730020 1.0 0.44876024 0.55123976 -0.44876024 1.0 0.44022027 0.55977973 -0.44022027 1.0 0.43168031 0.56831969 -0.43168031 1.0 0.42314035 0.57685965 -0.42314035 1.0 0.41460039 0.58539961 -0.41460039 1.0 0.40606043 0.59393957 -0.40606043 1.0 0.39752047 0.60247953 -0.39752047 1.0 0.38898051 0.61101949 -0.38898051 1.0 0.38044055 0.61955945 -0.38044055 1.0 0.37190059 0.62809941 -0.37190059 1.0 0.37190059 0.62809941 -0.37190059 1.0 0.35640473 0.62276194 -0.35640473 1.0 0.34090887 0.61742446 -0.34090887 1.0 0.32541302 0.61208698 -0.32541302 1.0 0.30991716 0.60674951 -0.30991716 1.0 0.29442130 0.60141203 -0.29442130 1.0 0.27892544 0.59607456 -0.27892544 1.0 0.26342958 0.59073708 -0.26342958 1.0 0.24793373 0.58539961 -0.24793373 1.0 0.23243787 0.58006213 -0.23243787 1.0 0.21694201 0.57472466 -0.21694201 1.0 0.20144615 0.56938718 -0.20144615 1.0 0.18595029 0.56404971 -0.18595029 1.0 0.17045444 0.55871223 -0.17045444 1.0 0.15495858 0.55337475 -0.15495858 1.0 0.13946272 0.54803728 -0.13946272 1.0 0.12396686 0.54269980 -0.12396686 1.0 0.10847101 0.53736233 -0.10847101 1.0 0.09297515 0.53202485 -0.09297515 1.0 0.07747929 0.52668738 -0.07747929 1.0 0.06198343 0.52134990 -0.06198343 1.0 0.04648757 0.51601243 -0.04648757 1.0 0.03099172 0.51067495 -0.03099172 1.0 0.01549586 0.50533748 -0.01549586 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00892857 0.49107143 0.00892857 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02678571 0.47321429 0.02678571 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04464286 0.45535714 0.04464286 1.0 0.05357143 0.44642857 0.05357143 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07142857 0.42857143 0.07142857 1.0 0.08035714 0.41964286 0.08035714 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09821429 0.40178571 0.09821429 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11607143 0.38392857 0.11607143 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13392857 0.36607143 0.13392857 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15178571 0.34821429 0.15178571 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16964286 0.33035714 0.16964286 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20535714 0.29464286 0.20535714 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22321429 0.27678571 0.22321429 1.0 0.23214286 0.26785714 0.23214286 1.0 0.24107143 0.25892857 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25925926 0.25925926 0.23171107 1.0 0.26851852 0.26851852 0.21342213 1.0 0.27777778 0.27777778 0.19513320 1.0 0.28703704 0.28703704 0.17684427 1.0 0.29629630 0.29629630 0.15855534 1.0 0.30555556 0.30555556 0.14026640 1.0 0.31481481 0.31481481 0.12197747 1.0 0.32407407 0.32407407 0.10368854 1.0 0.33333333 0.33333333 0.08539961 1.0 0.34259259 0.34259259 0.06711067 1.0 0.35185185 0.35185185 0.04882174 1.0 0.36111111 0.36111111 0.03053281 1.0 0.37037037 0.37037037 0.01224388 1.0 0.37962963 0.37962963 -0.00604506 1.0 0.38888889 0.38888889 -0.02433399 1.0 0.39814815 0.39814815 -0.04262292 1.0 0.40740741 0.40740741 -0.06091185 1.0 0.41666667 0.41666667 -0.07920079 1.0 0.42592593 0.42592593 -0.09748972 1.0 0.43518519 0.43518519 -0.11577865 1.0 0.44444444 0.44444444 -0.13406758 1.0 0.45370370 0.45370370 -0.15235652 1.0 0.46296296 0.46296296 -0.17064545 1.0 0.47222222 0.47222222 -0.18893438 1.0 0.48148148 0.48148148 -0.20722331 1.0 0.49074074 0.49074074 -0.22551225 1.0 0.50000000 0.50000000 -0.24380118 1.0 0.50000000 0.50000000 -0.24380118 1.0 0.50000000 0.50000000 -0.25661112 1.0 0.50000000 0.50000000 -0.26942106 1.0 0.50000000 0.50000000 -0.28223100 1.0 0.50000000 0.50000000 -0.29504094 1.0 0.50000000 0.50000000 -0.30785088 1.0 0.50000000 0.50000000 -0.32066082 1.0 0.50000000 0.50000000 -0.33347077 1.0 0.50000000 0.50000000 -0.34628071 1.0 0.50000000 0.50000000 -0.35909065 1.0 0.50000000 0.50000000 -0.37190059 1.0 0.50000000 0.50000000 -0.38471053 1.0 0.50000000 0.50000000 -0.39752047 1.0 0.50000000 0.50000000 -0.41033041 1.0 0.50000000 0.50000000 -0.42314035 1.0 0.50000000 0.50000000 -0.43595029 1.0 0.50000000 0.50000000 -0.44876024 1.0 0.50000000 0.50000000 -0.46157018 1.0 0.50000000 0.50000000 -0.47438012 1.0 0.50000000 0.50000000 -0.48719006 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01250000 0.01250000 0.48750000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.03750000 0.03750000 0.46250000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.08750000 0.08750000 0.41250000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11250000 0.11250000 0.38750000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13750000 0.13750000 0.36250000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16250000 0.16250000 0.33750000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21250000 0.21250000 0.28750000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.23750000 0.23750000 0.26250000 1.0 0.25000000 0.25000000 0.25000000 1.0