! Pwscf input file created with ciftopw.py ! Compound: MnB4 &control calculation = 'bands' prefix = 'MnB4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1538756840947997 celldm(2) = 0.5488535695674831 celldm(3) = 1.0211222329144303 celldm(4) = 0.5333362531093176 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 347 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.04411765 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.07352941 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.10294118 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.13235294 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.16176471 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.19117647 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.22058824 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.27941176 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.30882353 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.33823529 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.36764706 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.39705882 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.42647059 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.45588235 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.48529412 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00923052 0.50915901 1.0 0.00000000 0.01846104 0.51831802 1.0 0.00000000 0.02769156 0.52747703 1.0 0.00000000 0.03692208 0.53663604 1.0 0.00000000 0.04615261 0.54579505 1.0 0.00000000 0.05538313 0.55495406 1.0 0.00000000 0.06461365 0.56411308 1.0 0.00000000 0.07384417 0.57327209 1.0 0.00000000 0.08307469 0.58243110 1.0 0.00000000 0.09230521 0.59159011 1.0 0.00000000 0.10153573 0.60074912 1.0 0.00000000 0.11076625 0.60990813 1.0 0.00000000 0.11999678 0.61906714 1.0 0.00000000 0.12922730 0.62822615 1.0 0.00000000 0.13845782 0.63738516 1.0 0.00000000 0.14768834 0.64654417 1.0 0.00000000 0.15691886 0.65570318 1.0 0.00000000 0.16614938 0.66486219 1.0 0.00000000 0.17537990 0.67402120 1.0 0.00000000 0.18461042 0.68318021 1.0 0.00000000 0.19384094 0.69233923 1.0 0.00000000 0.20307147 0.70149824 1.0 0.00000000 0.21230199 0.71065725 1.0 0.00000000 0.22153251 0.71981626 1.0 0.00000000 0.23076303 0.72897527 1.0 0.00000000 0.23999355 0.73813428 1.0 0.00000000 0.24922407 0.74729329 1.0 0.00000000 0.25845459 0.75645230 1.0 0.00000000 0.26768511 0.76561131 1.0 0.00000000 0.27691564 0.77477032 1.0 0.00000000 0.28614616 0.78392933 1.0 0.00000000 0.29537668 0.79308834 1.0 0.00000000 0.30460720 0.80224735 1.0 0.00000000 0.31383772 0.81140636 1.0 0.00000000 0.32306824 0.82056538 1.0 0.00000000 0.33229876 0.82972439 1.0 0.00000000 0.34152928 0.83888340 1.0 0.00000000 0.35075980 0.84804241 1.0 0.00000000 0.35999033 0.85720142 1.0 0.00000000 0.36922085 0.86636043 1.0 0.00000000 0.37845137 0.87551944 1.0 0.00000000 0.38768189 0.88467845 1.0 0.00000000 0.39691241 0.89383746 1.0 0.00000000 0.40614293 0.90299647 1.0 0.00000000 0.41537345 0.91215548 1.0 0.00000000 0.42460397 0.92131449 1.0 0.00000000 0.43383449 0.93047350 1.0 0.00000000 0.44306502 0.93963251 1.0 0.00000000 0.45229554 0.94879153 1.0 0.00000000 0.46152606 0.95795054 1.0 0.00000000 0.47075658 0.96710955 1.0 0.00000000 0.47998710 0.97626856 1.0 0.00000000 0.48921762 0.98542757 1.0 0.00000000 0.49844814 0.99458658 1.0 0.00000000 0.49844814 0.99458658 1.0 0.00000000 0.49849379 0.98003991 1.0 0.00000000 0.49853943 0.96549325 1.0 0.00000000 0.49858507 0.95094659 1.0 0.00000000 0.49863071 0.93639992 1.0 0.00000000 0.49867636 0.92185326 1.0 0.00000000 0.49872200 0.90730659 1.0 0.00000000 0.49876764 0.89275993 1.0 0.00000000 0.49881329 0.87821327 1.0 0.00000000 0.49885893 0.86366660 1.0 0.00000000 0.49890457 0.84911994 1.0 0.00000000 0.49895021 0.83457327 1.0 0.00000000 0.49899586 0.82002661 1.0 0.00000000 0.49904150 0.80547995 1.0 0.00000000 0.49908714 0.79093328 1.0 0.00000000 0.49913279 0.77638662 1.0 0.00000000 0.49917843 0.76183995 1.0 0.00000000 0.49922407 0.74729329 1.0 0.00000000 0.49926971 0.73274663 1.0 0.00000000 0.49931536 0.71819996 1.0 0.00000000 0.49936100 0.70365330 1.0 0.00000000 0.49940664 0.68910663 1.0 0.00000000 0.49945229 0.67455997 1.0 0.00000000 0.49949793 0.66001330 1.0 0.00000000 0.49954357 0.64546664 1.0 0.00000000 0.49958921 0.63091998 1.0 0.00000000 0.49963486 0.61637331 1.0 0.00000000 0.49968050 0.60182665 1.0 0.00000000 0.49972614 0.58727998 1.0 0.00000000 0.49977179 0.57273332 1.0 0.00000000 0.49981743 0.55818666 1.0 0.00000000 0.49986307 0.54363999 1.0 0.00000000 0.49990871 0.52909333 1.0 0.00000000 0.49995436 0.51454666 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01666667 0.50000000 0.50000000 1.0 0.03333333 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.06666667 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.11666667 0.50000000 0.50000000 1.0 0.13333333 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.18333333 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.21666667 0.50000000 0.50000000 1.0 0.23333333 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26666667 0.50000000 0.50000000 1.0 0.28333333 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.31666667 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.36666667 0.50000000 0.50000000 1.0 0.38333333 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.43333333 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.46666667 0.50000000 0.50000000 1.0 0.48333333 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50004564 0.48545334 1.0 0.50000000 0.50009129 0.47090667 1.0 0.50000000 0.50013693 0.45636001 1.0 0.50000000 0.50018257 0.44181334 1.0 0.50000000 0.50022821 0.42726668 1.0 0.50000000 0.50027386 0.41272002 1.0 0.50000000 0.50031950 0.39817335 1.0 0.50000000 0.50036514 0.38362669 1.0 0.50000000 0.50041079 0.36908002 1.0 0.50000000 0.50045643 0.35453336 1.0 0.50000000 0.50050207 0.33998670 1.0 0.50000000 0.50054771 0.32544003 1.0 0.50000000 0.50059336 0.31089337 1.0 0.50000000 0.50063900 0.29634670 1.0 0.50000000 0.50068464 0.28180004 1.0 0.50000000 0.50073029 0.26725337 1.0 0.50000000 0.50077593 0.25270671 1.0 0.50000000 0.50082157 0.23816005 1.0 0.50000000 0.50086721 0.22361338 1.0 0.50000000 0.50091286 0.20906672 1.0 0.50000000 0.50095850 0.19452005 1.0 0.50000000 0.50100414 0.17997339 1.0 0.50000000 0.50104979 0.16542673 1.0 0.50000000 0.50109543 0.15088006 1.0 0.50000000 0.50114107 0.13633340 1.0 0.50000000 0.50118671 0.12178673 1.0 0.50000000 0.50123236 0.10724007 1.0 0.50000000 0.50127800 0.09269341 1.0 0.50000000 0.50132364 0.07814674 1.0 0.50000000 0.50136929 0.06360008 1.0 0.50000000 0.50141493 0.04905341 1.0 0.50000000 0.50146057 0.03450675 1.0 0.50000000 0.50150621 0.01996009 1.0 0.50000000 0.50155186 0.00541342 1.0 0.50000000 0.50155186 0.00541342 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48333333 0.50000000 0.00000000 1.0 0.46666667 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.43333333 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38333333 0.50000000 0.00000000 1.0 0.36666667 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31666667 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28333333 0.50000000 0.00000000 1.0 0.26666667 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23333333 0.50000000 0.00000000 1.0 0.21666667 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18333333 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.13333333 0.50000000 0.00000000 1.0 0.11666667 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.06666667 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.03333333 0.50000000 0.00000000 1.0 0.01666667 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50155186 0.00541342 1.0 0.50000000 0.49844814 0.99458658 1.0 0.50000000 0.48921762 0.98542757 1.0 0.50000000 0.47998710 0.97626856 1.0 0.50000000 0.47075658 0.96710955 1.0 0.50000000 0.46152606 0.95795054 1.0 0.50000000 0.45229554 0.94879153 1.0 0.50000000 0.44306502 0.93963251 1.0 0.50000000 0.43383449 0.93047350 1.0 0.50000000 0.42460397 0.92131449 1.0 0.50000000 0.41537345 0.91215548 1.0 0.50000000 0.40614293 0.90299647 1.0 0.50000000 0.39691241 0.89383746 1.0 0.50000000 0.38768189 0.88467845 1.0 0.50000000 0.37845137 0.87551944 1.0 0.50000000 0.36922085 0.86636043 1.0 0.50000000 0.35999033 0.85720142 1.0 0.50000000 0.35075980 0.84804241 1.0 0.50000000 0.34152928 0.83888340 1.0 0.50000000 0.33229876 0.82972439 1.0 0.50000000 0.32306824 0.82056538 1.0 0.50000000 0.31383772 0.81140636 1.0 0.50000000 0.30460720 0.80224735 1.0 0.50000000 0.29537668 0.79308834 1.0 0.50000000 0.28614616 0.78392933 1.0 0.50000000 0.27691564 0.77477032 1.0 0.50000000 0.26768511 0.76561131 1.0 0.50000000 0.25845459 0.75645230 1.0 0.50000000 0.24922407 0.74729329 1.0 0.50000000 0.23999355 0.73813428 1.0 0.50000000 0.23076303 0.72897527 1.0 0.50000000 0.22153251 0.71981626 1.0 0.50000000 0.21230199 0.71065725 1.0 0.50000000 0.20307147 0.70149824 1.0 0.50000000 0.19384094 0.69233923 1.0 0.50000000 0.18461042 0.68318021 1.0 0.50000000 0.17537990 0.67402120 1.0 0.50000000 0.16614938 0.66486219 1.0 0.50000000 0.15691886 0.65570318 1.0 0.50000000 0.14768834 0.64654417 1.0 0.50000000 0.13845782 0.63738516 1.0 0.50000000 0.12922730 0.62822615 1.0 0.50000000 0.11999678 0.61906714 1.0 0.50000000 0.11076625 0.60990813 1.0 0.50000000 0.10153573 0.60074912 1.0 0.50000000 0.09230521 0.59159011 1.0 0.50000000 0.08307469 0.58243110 1.0 0.50000000 0.07384417 0.57327209 1.0 0.50000000 0.06461365 0.56411308 1.0 0.50000000 0.05538313 0.55495406 1.0 0.50000000 0.04615261 0.54579505 1.0 0.50000000 0.03692208 0.53663604 1.0 0.50000000 0.02769156 0.52747703 1.0 0.50000000 0.01846104 0.51831802 1.0 0.50000000 0.00923052 0.50915901 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48529412 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.45588235 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.42647059 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.39705882 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.36764706 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.33823529 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.30882353 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.27941176 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.22058824 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.19117647 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.16176471 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.13235294 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.10294118 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.07352941 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.04411765 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.01470588 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01666667 0.00000000 0.50000000 1.0 0.03333333 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.06666667 0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.11666667 0.00000000 0.50000000 1.0 0.13333333 0.00000000 0.50000000 1.0 0.15000000 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18333333 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.21666667 0.00000000 0.50000000 1.0 0.23333333 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26666667 0.00000000 0.50000000 1.0 0.28333333 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31666667 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.36666667 0.00000000 0.50000000 1.0 0.38333333 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.43333333 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.46666667 0.00000000 0.50000000 1.0 0.48333333 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0