! Pwscf input file created with ciftopw.py ! Compound: K2Mn3S4 &control calculation = 'bands' prefix = 'K2Mn3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0019847079580000 celldm(2) = 1.2442459635863965 celldm(3) = 1.8924768120920650 celldm(4) = 0.3799405461675592 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 200 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02191915 0.51266671 1.0 0.00000000 0.04383830 0.52533341 1.0 0.00000000 0.06575745 0.53800012 1.0 0.00000000 0.08767660 0.55066683 1.0 0.00000000 0.10959576 0.56333353 1.0 0.00000000 0.13151491 0.57600024 1.0 0.00000000 0.15343406 0.58866694 1.0 0.00000000 0.17535321 0.60133365 1.0 0.00000000 0.19727236 0.61400036 1.0 0.00000000 0.21919151 0.62666706 1.0 0.00000000 0.24111066 0.63933377 1.0 0.00000000 0.26302981 0.65200048 1.0 0.00000000 0.28494897 0.66466718 1.0 0.00000000 0.30686812 0.67733389 1.0 0.00000000 0.32878727 0.69000059 1.0 0.00000000 0.35070642 0.70266730 1.0 0.00000000 0.37262557 0.71533401 1.0 0.00000000 0.39454472 0.72800071 1.0 0.00000000 0.41646387 0.74066742 1.0 0.00000000 0.43838302 0.75333413 1.0 0.00000000 0.43838302 0.75333413 1.0 0.00000000 0.44454472 0.72800071 1.0 0.00000000 0.45070642 0.70266730 1.0 0.00000000 0.45686812 0.67733389 1.0 0.00000000 0.46302981 0.65200048 1.0 0.00000000 0.46919151 0.62666706 1.0 0.00000000 0.47535321 0.60133365 1.0 0.00000000 0.48151491 0.57600024 1.0 0.00000000 0.48767660 0.55066683 1.0 0.00000000 0.49383830 0.52533341 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01851852 0.50000000 0.50000000 1.0 0.03703704 0.50000000 0.50000000 1.0 0.05555556 0.50000000 0.50000000 1.0 0.07407407 0.50000000 0.50000000 1.0 0.09259259 0.50000000 0.50000000 1.0 0.11111111 0.50000000 0.50000000 1.0 0.12962963 0.50000000 0.50000000 1.0 0.14814815 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.18518519 0.50000000 0.50000000 1.0 0.20370370 0.50000000 0.50000000 1.0 0.22222222 0.50000000 0.50000000 1.0 0.24074074 0.50000000 0.50000000 1.0 0.25925926 0.50000000 0.50000000 1.0 0.27777778 0.50000000 0.50000000 1.0 0.29629630 0.50000000 0.50000000 1.0 0.31481481 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.35185185 0.50000000 0.50000000 1.0 0.37037037 0.50000000 0.50000000 1.0 0.38888889 0.50000000 0.50000000 1.0 0.40740741 0.50000000 0.50000000 1.0 0.42592593 0.50000000 0.50000000 1.0 0.44444444 0.50000000 0.50000000 1.0 0.46296296 0.50000000 0.50000000 1.0 0.48148148 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50616170 0.47466659 1.0 0.50000000 0.51232340 0.44933317 1.0 0.50000000 0.51848509 0.42399976 1.0 0.50000000 0.52464679 0.39866635 1.0 0.50000000 0.53080849 0.37333294 1.0 0.50000000 0.53697019 0.34799952 1.0 0.50000000 0.54313188 0.32266611 1.0 0.50000000 0.54929358 0.29733270 1.0 0.50000000 0.55545528 0.27199929 1.0 0.50000000 0.56161698 0.24666587 1.0 0.50000000 0.56161698 0.24666587 1.0 0.50000000 0.55391485 0.21583264 1.0 0.50000000 0.54621273 0.18499941 1.0 0.50000000 0.53851061 0.15416617 1.0 0.50000000 0.53080849 0.12333294 1.0 0.50000000 0.52310637 0.09249970 1.0 0.50000000 0.51540424 0.06166647 1.0 0.50000000 0.50770212 0.03083323 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48148148 0.50000000 -0.00000000 1.0 0.46296296 0.50000000 -0.00000000 1.0 0.44444444 0.50000000 -0.00000000 1.0 0.42592593 0.50000000 -0.00000000 1.0 0.40740741 0.50000000 -0.00000000 1.0 0.38888889 0.50000000 -0.00000000 1.0 0.37037037 0.50000000 -0.00000000 1.0 0.35185185 0.50000000 -0.00000000 1.0 0.33333333 0.50000000 -0.00000000 1.0 0.31481481 0.50000000 -0.00000000 1.0 0.29629630 0.50000000 -0.00000000 1.0 0.27777778 0.50000000 -0.00000000 1.0 0.25925926 0.50000000 -0.00000000 1.0 0.24074074 0.50000000 -0.00000000 1.0 0.22222222 0.50000000 -0.00000000 1.0 0.20370370 0.50000000 -0.00000000 1.0 0.18518519 0.50000000 -0.00000000 1.0 0.16666667 0.50000000 -0.00000000 1.0 0.14814815 0.50000000 -0.00000000 1.0 0.12962963 0.50000000 -0.00000000 1.0 0.11111111 0.50000000 -0.00000000 1.0 0.09259259 0.50000000 -0.00000000 1.0 0.07407407 0.50000000 -0.00000000 1.0 0.05555556 0.50000000 -0.00000000 1.0 0.03703704 0.50000000 -0.00000000 1.0 0.01851852 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50770212 0.03083323 1.0 0.00000000 0.51540424 0.06166647 1.0 0.00000000 0.52310637 0.09249970 1.0 0.00000000 0.53080849 0.12333294 1.0 0.00000000 0.53851061 0.15416617 1.0 0.00000000 0.54621273 0.18499941 1.0 0.00000000 0.55391485 0.21583264 1.0 0.00000000 0.56161698 0.24666587 1.0 0.50000000 0.43838302 0.75333413 1.0 0.50000000 0.41646387 0.74066742 1.0 0.50000000 0.39454472 0.72800071 1.0 0.50000000 0.37262557 0.71533401 1.0 0.50000000 0.35070642 0.70266730 1.0 0.50000000 0.32878727 0.69000059 1.0 0.50000000 0.30686812 0.67733389 1.0 0.50000000 0.28494897 0.66466718 1.0 0.50000000 0.26302981 0.65200048 1.0 0.50000000 0.24111066 0.63933377 1.0 0.50000000 0.21919151 0.62666706 1.0 0.50000000 0.19727236 0.61400036 1.0 0.50000000 0.17535321 0.60133365 1.0 0.50000000 0.15343406 0.58866694 1.0 0.50000000 0.13151491 0.57600024 1.0 0.50000000 0.10959576 0.56333353 1.0 0.50000000 0.08767660 0.55066683 1.0 0.50000000 0.06575745 0.53800012 1.0 0.50000000 0.04383830 0.52533341 1.0 0.50000000 0.02191915 0.51266671 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 0.00000000 0.50000000 1.0 0.03703704 0.00000000 0.50000000 1.0 0.05555556 0.00000000 0.50000000 1.0 0.07407407 0.00000000 0.50000000 1.0 0.09259259 0.00000000 0.50000000 1.0 0.11111111 0.00000000 0.50000000 1.0 0.12962963 0.00000000 0.50000000 1.0 0.14814815 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18518519 0.00000000 0.50000000 1.0 0.20370370 0.00000000 0.50000000 1.0 0.22222222 0.00000000 0.50000000 1.0 0.24074074 0.00000000 0.50000000 1.0 0.25925926 0.00000000 0.50000000 1.0 0.27777778 0.00000000 0.50000000 1.0 0.29629630 0.00000000 0.50000000 1.0 0.31481481 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35185185 0.00000000 0.50000000 1.0 0.37037037 0.00000000 0.50000000 1.0 0.38888889 0.00000000 0.50000000 1.0 0.40740741 0.00000000 0.50000000 1.0 0.42592593 0.00000000 0.50000000 1.0 0.44444444 0.00000000 0.50000000 1.0 0.46296296 0.00000000 0.50000000 1.0 0.48148148 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0