! Pwscf input file created with ciftopw.py ! Compound: K3W2 &control calculation = 'bands' prefix = 'K3W2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5847564831450889 celldm(2) = 1.0000000000000000 celldm(3) = 1.0112647422694589 celldm(4) = 0.3269933859405278 celldm(5) = 0.3269933859405278 celldm(6) = -0.0375296485855444 nat = 10 ntyp = 2 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 W 183.8400 W.rel-pbe-oncvpsp.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 205 0.00000000 0.00000000 0.00000000 1.0 0.01634257 0.01634257 0.00124436 1.0 0.03268513 0.03268513 0.00248872 1.0 0.04902770 0.04902770 0.00373307 1.0 0.06537026 0.06537026 0.00497743 1.0 0.08171283 0.08171283 0.00622179 1.0 0.09805540 0.09805540 0.00746615 1.0 0.11439796 0.11439796 0.00871051 1.0 0.13074053 0.13074053 0.00995486 1.0 0.14708309 0.14708309 0.01119922 1.0 0.16342566 0.16342566 0.01244358 1.0 0.17976823 0.17976823 0.01368794 1.0 0.19611079 0.19611079 0.01493230 1.0 0.21245336 0.21245336 0.01617665 1.0 0.22879593 0.22879593 0.01742101 1.0 0.24513849 0.24513849 0.01866537 1.0 0.26148106 0.26148106 0.01990973 1.0 0.27782362 0.27782362 0.02115409 1.0 0.29416619 0.29416619 0.02239845 1.0 0.31050876 0.31050876 0.02364280 1.0 0.32685132 0.32685132 0.02488716 1.0 0.34319389 0.34319389 0.02613152 1.0 0.35953645 0.35953645 0.02737588 1.0 0.37587902 0.37587902 0.02862024 1.0 0.39222159 0.39222159 0.02986459 1.0 0.40856415 0.40856415 0.03110895 1.0 0.42490672 0.42490672 0.03235331 1.0 0.44124928 0.44124928 0.03359767 1.0 0.44124928 0.44124928 0.03359767 1.0 0.44923097 0.44923097 0.05828195 1.0 0.45721266 0.45721266 0.08296623 1.0 0.46519434 0.46519434 0.10765051 1.0 0.47317603 0.47317603 0.13233479 1.0 0.48115771 0.48115771 0.15701908 1.0 0.48913940 0.48913940 0.18170336 1.0 0.49712108 0.49712108 0.20638764 1.0 0.50510277 0.50510277 0.23107192 1.0 0.51308445 0.51308445 0.25575620 1.0 0.52106614 0.52106614 0.28044048 1.0 0.52904782 0.52904782 0.30512476 1.0 0.53702951 0.53702951 0.32980905 1.0 0.53702951 0.53702951 0.32980905 1.0 0.53291512 0.53291512 0.34871915 1.0 0.52880073 0.52880073 0.36762926 1.0 0.52468634 0.52468634 0.38653936 1.0 0.52057195 0.52057195 0.40544947 1.0 0.51645756 0.51645756 0.42435958 1.0 0.51234317 0.51234317 0.44326968 1.0 0.50822878 0.50822878 0.46217979 1.0 0.50411439 0.50411439 0.48108989 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51822702 0.48177298 0.50000000 1.0 0.53645404 0.46354596 0.50000000 1.0 0.55468107 0.44531893 0.50000000 1.0 0.57290809 0.42709191 0.50000000 1.0 0.59113511 0.40886489 0.50000000 1.0 0.60936213 0.39063787 0.50000000 1.0 0.62758916 0.37241084 0.50000000 1.0 0.37241084 -0.37241084 0.50000000 1.0 0.35379030 -0.35379030 0.50000000 1.0 0.33516976 -0.33516976 0.50000000 1.0 0.31654922 -0.31654922 0.50000000 1.0 0.29792867 -0.29792867 0.50000000 1.0 0.27930813 -0.27930813 0.50000000 1.0 0.26068759 -0.26068759 0.50000000 1.0 0.24206705 -0.24206705 0.50000000 1.0 0.22344651 -0.22344651 0.50000000 1.0 0.20482596 -0.20482596 0.50000000 1.0 0.18620542 -0.18620542 0.50000000 1.0 0.16758488 -0.16758488 0.50000000 1.0 0.14896434 -0.14896434 0.50000000 1.0 0.13034380 -0.13034380 0.50000000 1.0 0.11172325 -0.11172325 0.50000000 1.0 0.09310271 -0.09310271 0.50000000 1.0 0.07448217 -0.07448217 0.50000000 1.0 0.05586163 -0.05586163 0.50000000 1.0 0.03724108 -0.03724108 0.50000000 1.0 0.01862054 -0.01862054 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01818258 0.01818258 0.51249402 1.0 0.03636516 0.03636516 0.52498803 1.0 0.05454775 0.05454775 0.53748205 1.0 0.07273033 0.07273033 0.54997606 1.0 0.09091291 0.09091291 0.56247008 1.0 0.10909549 0.10909549 0.57496409 1.0 0.12727808 0.12727808 0.58745811 1.0 0.14546066 0.14546066 0.59995212 1.0 0.16364324 0.16364324 0.61244614 1.0 0.18182582 0.18182582 0.62494015 1.0 0.20000840 0.20000840 0.63743417 1.0 0.21819099 0.21819099 0.64992818 1.0 0.23637357 0.23637357 0.66242220 1.0 0.25455615 0.25455615 0.67491621 1.0 0.27273873 0.27273873 0.68741023 1.0 0.29092132 0.29092132 0.69990424 1.0 0.30910390 0.30910390 0.71239826 1.0 0.32728648 0.32728648 0.72489227 1.0 0.34546906 0.34546906 0.73738629 1.0 0.34546906 0.34546906 0.73738629 1.0 0.35721921 0.35721921 0.73066676 1.0 0.36896935 0.36896935 0.72394722 1.0 0.38071949 0.38071949 0.71722769 1.0 0.39246963 0.39246963 0.71050816 1.0 0.40421978 0.40421978 0.70378862 1.0 0.41596992 0.41596992 0.69706909 1.0 0.42772006 0.42772006 0.69034955 1.0 0.43947021 0.43947021 0.68363002 1.0 0.45122035 0.45122035 0.67691049 1.0 0.46297049 0.46297049 0.67019095 1.0 0.65453094 -0.34546906 0.26261371 1.0 0.64654925 -0.35345075 0.23792943 1.0 0.63856757 -0.36143243 0.21324515 1.0 0.63058588 -0.36941412 0.18856087 1.0 0.62260420 -0.37739580 0.16387658 1.0 0.61462251 -0.38537749 0.13919230 1.0 0.60664083 -0.39335917 0.11450802 1.0 0.59865914 -0.40134086 0.08982374 1.0 0.59067746 -0.40932254 0.06513946 1.0 0.58269577 -0.41730423 0.04045518 1.0 0.57471409 -0.42528591 0.01577090 1.0 0.56673240 -0.43326760 -0.00891339 1.0 0.55875072 -0.44124928 -0.03359767 1.0 0.55875072 -0.44124928 -0.03359767 1.0 0.54700057 -0.45299943 -0.02687813 1.0 0.53525043 -0.46474957 -0.02015860 1.0 0.52350029 -0.47649971 -0.01343907 1.0 0.51175014 -0.48824986 -0.00671953 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.11904762 0.00000000 -0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23809524 0.00000000 -0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35714286 0.00000000 -0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.45238095 -0.00000000 0.00000000 1.0 0.47619048 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.47916667 0.00000000 0.47916667 1.0 0.45833333 0.00000000 0.45833333 1.0 0.43750000 0.00000000 0.43750000 1.0 0.41666667 -0.00000000 0.41666667 1.0 0.39583333 0.00000000 0.39583333 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.35416667 0.00000000 0.35416667 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29166667 0.00000000 0.29166667 1.0 0.27083333 -0.00000000 0.27083333 1.0 0.25000000 0.00000000 0.25000000 1.0 0.22916667 0.00000000 0.22916667 1.0 0.20833333 0.00000000 0.20833333 1.0 0.18750000 -0.00000000 0.18750000 1.0 0.16666667 0.00000000 0.16666667 1.0 0.14583333 0.00000000 0.14583333 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10416667 -0.00000000 0.10416667 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.02083333 -0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0