! Pwscf input file created with ciftopw.py ! Compound: AgBr &control calculation = 'bands' prefix = 'AgBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5929190238019997 celldm(2) = 0.9186162269785961 celldm(3) = 1.3563962170233950 celldm(4) = 0.1885812647129343 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 333 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11666667 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18333333 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21666667 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.28333333 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31666667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.38333333 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.48333333 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01159549 0.50322879 1.0 0.00000000 0.02319099 0.50645759 1.0 0.00000000 0.03478648 0.50968638 1.0 0.00000000 0.04638198 0.51291517 1.0 0.00000000 0.05797747 0.51614397 1.0 0.00000000 0.06957297 0.51937276 1.0 0.00000000 0.08116846 0.52260155 1.0 0.00000000 0.09276396 0.52583035 1.0 0.00000000 0.10435945 0.52905914 1.0 0.00000000 0.11595495 0.53228794 1.0 0.00000000 0.12755044 0.53551673 1.0 0.00000000 0.13914594 0.53874552 1.0 0.00000000 0.15074143 0.54197432 1.0 0.00000000 0.16233692 0.54520311 1.0 0.00000000 0.17393242 0.54843190 1.0 0.00000000 0.18552791 0.55166070 1.0 0.00000000 0.19712341 0.55488949 1.0 0.00000000 0.20871890 0.55811828 1.0 0.00000000 0.22031440 0.56134708 1.0 0.00000000 0.23190989 0.56457587 1.0 0.00000000 0.24350539 0.56780466 1.0 0.00000000 0.25510088 0.57103346 1.0 0.00000000 0.26669638 0.57426225 1.0 0.00000000 0.27829187 0.57749105 1.0 0.00000000 0.28988737 0.58071984 1.0 0.00000000 0.30148286 0.58394863 1.0 0.00000000 0.31307835 0.58717743 1.0 0.00000000 0.32467385 0.59040622 1.0 0.00000000 0.33626934 0.59363501 1.0 0.00000000 0.34786484 0.59686381 1.0 0.00000000 0.35946033 0.60009260 1.0 0.00000000 0.37105583 0.60332139 1.0 0.00000000 0.38265132 0.60655019 1.0 0.00000000 0.39424682 0.60977898 1.0 0.00000000 0.40584231 0.61300777 1.0 0.00000000 0.41743781 0.61623657 1.0 0.00000000 0.42903330 0.61946536 1.0 0.00000000 0.44062880 0.62269416 1.0 0.00000000 0.45222429 0.62592295 1.0 0.00000000 0.45222429 0.62592295 1.0 0.00000000 0.45700186 0.61333065 1.0 0.00000000 0.46177943 0.60073836 1.0 0.00000000 0.46655700 0.58814606 1.0 0.00000000 0.47133457 0.57555377 1.0 0.00000000 0.47611214 0.56296147 1.0 0.00000000 0.48088972 0.55036918 1.0 0.00000000 0.48566729 0.53777688 1.0 0.00000000 0.49044486 0.52518459 1.0 0.00000000 0.49522243 0.51259229 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01250000 0.50000000 0.50000000 1.0 0.02500000 0.50000000 0.50000000 1.0 0.03750000 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.07500000 0.50000000 0.50000000 1.0 0.08750000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.11250000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.13750000 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.16250000 0.50000000 0.50000000 1.0 0.17500000 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.21250000 0.50000000 0.50000000 1.0 0.22500000 0.50000000 0.50000000 1.0 0.23750000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26250000 0.50000000 0.50000000 1.0 0.27500000 0.50000000 0.50000000 1.0 0.28750000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.32500000 0.50000000 0.50000000 1.0 0.33750000 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.36250000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.38750000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.41250000 0.50000000 0.50000000 1.0 0.42500000 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.46250000 0.50000000 0.50000000 1.0 0.47500000 0.50000000 0.50000000 1.0 0.48750000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50477757 0.48740771 1.0 0.50000000 0.50955514 0.47481541 1.0 0.50000000 0.51433271 0.46222312 1.0 0.50000000 0.51911028 0.44963082 1.0 0.50000000 0.52388786 0.43703853 1.0 0.50000000 0.52866543 0.42444623 1.0 0.50000000 0.53344300 0.41185394 1.0 0.50000000 0.53822057 0.39926164 1.0 0.50000000 0.54299814 0.38666935 1.0 0.50000000 0.54777571 0.37407705 1.0 0.50000000 0.54777571 0.37407705 1.0 0.50000000 0.54560409 0.35707355 1.0 0.50000000 0.54343246 0.34007005 1.0 0.50000000 0.54126084 0.32306654 1.0 0.50000000 0.53908922 0.30606304 1.0 0.50000000 0.53691759 0.28905954 1.0 0.50000000 0.53474597 0.27205604 1.0 0.50000000 0.53257435 0.25505253 1.0 0.50000000 0.53040272 0.23804903 1.0 0.50000000 0.52823110 0.22104553 1.0 0.50000000 0.52605948 0.20404203 1.0 0.50000000 0.52388786 0.18703853 1.0 0.50000000 0.52171623 0.17003502 1.0 0.50000000 0.51954461 0.15303152 1.0 0.50000000 0.51737299 0.13602802 1.0 0.50000000 0.51520136 0.11902452 1.0 0.50000000 0.51302974 0.10202101 1.0 0.50000000 0.51085812 0.08501751 1.0 0.50000000 0.50868649 0.06801401 1.0 0.50000000 0.50651487 0.05101051 1.0 0.50000000 0.50434325 0.03400700 1.0 0.50000000 0.50217162 0.01700350 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48750000 0.50000000 0.00000000 1.0 0.47500000 0.50000000 0.00000000 1.0 0.46250000 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42500000 0.50000000 0.00000000 1.0 0.41250000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38750000 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.36250000 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.33750000 0.50000000 0.00000000 1.0 0.32500000 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28750000 0.50000000 0.00000000 1.0 0.27500000 0.50000000 0.00000000 1.0 0.26250000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23750000 0.50000000 0.00000000 1.0 0.22500000 0.50000000 0.00000000 1.0 0.21250000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17500000 0.50000000 0.00000000 1.0 0.16250000 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.13750000 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.11250000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08750000 0.50000000 0.00000000 1.0 0.07500000 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.03750000 0.50000000 0.00000000 1.0 0.02500000 0.50000000 0.00000000 1.0 0.01250000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50217162 0.01700350 1.0 0.00000000 0.50434325 0.03400700 1.0 0.00000000 0.50651487 0.05101051 1.0 0.00000000 0.50868649 0.06801401 1.0 0.00000000 0.51085812 0.08501751 1.0 0.00000000 0.51302974 0.10202101 1.0 0.00000000 0.51520136 0.11902452 1.0 0.00000000 0.51737299 0.13602802 1.0 0.00000000 0.51954461 0.15303152 1.0 0.00000000 0.52171623 0.17003502 1.0 0.00000000 0.52388786 0.18703853 1.0 0.00000000 0.52605948 0.20404203 1.0 0.00000000 0.52823110 0.22104553 1.0 0.00000000 0.53040272 0.23804903 1.0 0.00000000 0.53257435 0.25505253 1.0 0.00000000 0.53474597 0.27205604 1.0 0.00000000 0.53691759 0.28905954 1.0 0.00000000 0.53908922 0.30606304 1.0 0.00000000 0.54126084 0.32306654 1.0 0.00000000 0.54343246 0.34007005 1.0 0.00000000 0.54560409 0.35707355 1.0 0.00000000 0.54777571 0.37407705 1.0 0.50000000 0.45222429 0.62592295 1.0 0.50000000 0.44062880 0.62269416 1.0 0.50000000 0.42903330 0.61946536 1.0 0.50000000 0.41743781 0.61623657 1.0 0.50000000 0.40584231 0.61300777 1.0 0.50000000 0.39424682 0.60977898 1.0 0.50000000 0.38265132 0.60655019 1.0 0.50000000 0.37105583 0.60332139 1.0 0.50000000 0.35946033 0.60009260 1.0 0.50000000 0.34786484 0.59686381 1.0 0.50000000 0.33626934 0.59363501 1.0 0.50000000 0.32467385 0.59040622 1.0 0.50000000 0.31307835 0.58717743 1.0 0.50000000 0.30148286 0.58394863 1.0 0.50000000 0.28988737 0.58071984 1.0 0.50000000 0.27829187 0.57749105 1.0 0.50000000 0.26669638 0.57426225 1.0 0.50000000 0.25510088 0.57103346 1.0 0.50000000 0.24350539 0.56780466 1.0 0.50000000 0.23190989 0.56457587 1.0 0.50000000 0.22031440 0.56134708 1.0 0.50000000 0.20871890 0.55811828 1.0 0.50000000 0.19712341 0.55488949 1.0 0.50000000 0.18552791 0.55166070 1.0 0.50000000 0.17393242 0.54843190 1.0 0.50000000 0.16233692 0.54520311 1.0 0.50000000 0.15074143 0.54197432 1.0 0.50000000 0.13914594 0.53874552 1.0 0.50000000 0.12755044 0.53551673 1.0 0.50000000 0.11595495 0.53228794 1.0 0.50000000 0.10435945 0.52905914 1.0 0.50000000 0.09276396 0.52583035 1.0 0.50000000 0.08116846 0.52260155 1.0 0.50000000 0.06957297 0.51937276 1.0 0.50000000 0.05797747 0.51614397 1.0 0.50000000 0.04638198 0.51291517 1.0 0.50000000 0.03478648 0.50968638 1.0 0.50000000 0.02319099 0.50645759 1.0 0.50000000 0.01159549 0.50322879 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48333333 1.0 0.50000000 0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.38333333 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31666667 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.28333333 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23333333 1.0 0.50000000 0.00000000 0.21666667 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.18333333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.13333333 1.0 0.50000000 0.00000000 0.11666667 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06666667 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.01666667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01250000 0.00000000 0.50000000 1.0 0.02500000 0.00000000 0.50000000 1.0 0.03750000 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.07500000 0.00000000 0.50000000 1.0 0.08750000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.11250000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.13750000 0.00000000 0.50000000 1.0 0.15000000 0.00000000 0.50000000 1.0 0.16250000 0.00000000 0.50000000 1.0 0.17500000 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.21250000 0.00000000 0.50000000 1.0 0.22500000 0.00000000 0.50000000 1.0 0.23750000 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26250000 0.00000000 0.50000000 1.0 0.27500000 0.00000000 0.50000000 1.0 0.28750000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32500000 0.00000000 0.50000000 1.0 0.33750000 0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.36250000 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.38750000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41250000 0.00000000 0.50000000 1.0 0.42500000 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.46250000 0.00000000 0.50000000 1.0 0.47500000 0.00000000 0.50000000 1.0 0.48750000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0