! Pwscf input file created with pymatgen.py ! Compound: FeBr3 &control calculation = 'bands' prefix = 'FeBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5424331694493230 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5987229426201016 celldm(5) = 0.5987229426201016 celldm(6) = 0.5987229426201016 nat = 8 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11666667 0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18333333 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.28333333 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.38333333 -0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41666667 -0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00989291 -0.00989291 1.0 0.50000000 0.01978582 -0.01978582 1.0 0.50000000 0.02967872 -0.02967872 1.0 0.50000000 0.03957163 -0.03957163 1.0 0.50000000 0.04946454 -0.04946454 1.0 0.50000000 0.05935745 -0.05935745 1.0 0.50000000 0.06925036 -0.06925036 1.0 0.50000000 0.07914327 -0.07914327 1.0 0.50000000 0.08903617 -0.08903617 1.0 0.50000000 0.09892908 -0.09892908 1.0 0.50000000 0.10882199 -0.10882199 1.0 0.50000000 0.11871490 -0.11871490 1.0 0.50000000 0.12860781 -0.12860781 1.0 0.50000000 0.13850071 -0.13850071 1.0 0.50000000 0.14839362 -0.14839362 1.0 0.50000000 0.15828653 -0.15828653 1.0 0.50000000 0.16817944 -0.16817944 1.0 0.50000000 0.17807235 -0.17807235 1.0 0.50000000 0.18796526 -0.18796526 1.0 0.50000000 0.19785816 -0.19785816 1.0 0.50000000 0.20775107 -0.20775107 1.0 0.50000000 0.21764398 -0.21764398 1.0 0.50000000 0.22753689 -0.22753689 1.0 0.77246311 0.50000000 0.22753689 1.0 0.76237188 0.50000000 0.23762812 1.0 0.75228066 0.50000000 0.24771934 1.0 0.74218943 0.50000000 0.25781057 1.0 0.73209821 0.50000000 0.26790179 1.0 0.72200698 0.50000000 0.27799302 1.0 0.71191575 0.50000000 0.28808425 1.0 0.70182453 0.50000000 0.29817547 1.0 0.69173330 0.50000000 0.30826670 1.0 0.68164207 0.50000000 0.31835793 1.0 0.67155085 0.50000000 0.32844915 1.0 0.66145962 0.50000000 0.33854038 1.0 0.65136840 0.50000000 0.34863160 1.0 0.64127717 0.50000000 0.35872283 1.0 0.63118594 0.50000000 0.36881406 1.0 0.62109472 0.50000000 0.37890528 1.0 0.61100349 0.50000000 0.38899651 1.0 0.60091226 0.50000000 0.39908774 1.0 0.59082104 0.50000000 0.40917896 1.0 0.58072981 0.50000000 0.41927019 1.0 0.57063858 0.50000000 0.42936142 1.0 0.56054736 0.50000000 0.43945264 1.0 0.55045613 0.50000000 0.44954387 1.0 0.54036491 0.50000000 0.45963509 1.0 0.53027368 0.50000000 0.46972632 1.0 0.52018245 0.50000000 0.47981755 1.0 0.51009123 0.50000000 0.48990877 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48076923 0.48076923 0.48076923 1.0 0.46153846 0.46153846 0.46153846 1.0 0.44230769 0.44230769 0.44230769 1.0 0.42307692 0.42307692 0.42307692 1.0 0.40384615 0.40384615 0.40384615 1.0 0.38461538 0.38461538 0.38461538 1.0 0.36538462 0.36538462 0.36538462 1.0 0.34615385 0.34615385 0.34615385 1.0 0.32692308 0.32692308 0.32692308 1.0 0.30769231 0.30769231 0.30769231 1.0 0.28846154 0.28846154 0.28846154 1.0 0.26923077 0.26923077 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23076923 0.23076923 0.23076923 1.0 0.21153846 0.21153846 0.21153846 1.0 0.19230769 0.19230769 0.19230769 1.0 0.17307692 0.17307692 0.17307692 1.0 0.15384615 0.15384615 0.15384615 1.0 0.13461538 0.13461538 0.13461538 1.0 0.11538462 0.11538462 0.11538462 1.0 0.09615385 0.09615385 0.09615385 1.0 0.07692308 0.07692308 0.07692308 1.0 0.05769231 0.05769231 0.05769231 1.0 0.03846154 0.03846154 0.03846154 1.0 0.01923077 0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01010468 0.00000000 -0.01010468 1.0 0.02020936 0.00000000 -0.02020936 1.0 0.03031404 0.00000000 -0.03031404 1.0 0.04041872 0.00000000 -0.04041872 1.0 0.05052340 0.00000000 -0.05052340 1.0 0.06062807 0.00000000 -0.06062807 1.0 0.07073275 0.00000000 -0.07073275 1.0 0.08083743 0.00000000 -0.08083743 1.0 0.09094211 0.00000000 -0.09094211 1.0 0.10104679 0.00000000 -0.10104679 1.0 0.11115147 0.00000000 -0.11115147 1.0 0.12125615 0.00000000 -0.12125615 1.0 0.13136083 -0.00000000 -0.13136083 1.0 0.14146551 0.00000000 -0.14146551 1.0 0.15157019 0.00000000 -0.15157019 1.0 0.16167486 0.00000000 -0.16167486 1.0 0.17177954 0.00000000 -0.17177954 1.0 0.18188422 0.00000000 -0.18188422 1.0 0.19198890 -0.00000000 -0.19198890 1.0 0.20209358 0.00000000 -0.20209358 1.0 0.21219826 0.00000000 -0.21219826 1.0 0.22230294 0.00000000 -0.22230294 1.0 0.23240762 -0.00000000 -0.23240762 1.0 0.24251230 0.00000000 -0.24251230 1.0 0.25261698 0.00000000 -0.25261698 1.0 0.26272165 -0.00000000 -0.26272165 1.0 0.27282633 -0.00000000 -0.27282633 1.0 0.28293101 0.00000000 -0.28293101 1.0 0.29303569 0.00000000 -0.29303569 1.0 0.30314037 0.00000000 -0.30314037 1.0 0.31324505 0.00000000 -0.31324505 1.0 0.32334973 0.00000000 -0.32334973 1.0 0.33345441 0.00000000 -0.33345441 1.0 0.34355909 0.00000000 -0.34355909 1.0 0.35366377 0.00000000 -0.35366377 1.0 0.36376844 0.00000000 -0.36376844 1.0 0.63623156 0.36376844 0.00000000 1.0 0.62650073 0.37349927 0.00000000 1.0 0.61676990 0.38323010 0.00000000 1.0 0.60703908 0.39296092 0.00000000 1.0 0.59730825 0.40269175 0.00000000 1.0 0.58757743 0.41242257 0.00000000 1.0 0.57784660 0.42215340 0.00000000 1.0 0.56811578 0.43188422 0.00000000 1.0 0.55838495 0.44161505 0.00000000 1.0 0.54865413 0.45134587 0.00000000 1.0 0.53892330 0.46107670 0.00000000 1.0 0.52919248 0.47080752 0.00000000 1.0 0.51946165 0.48053835 0.00000000 1.0 0.50973083 0.49026917 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51362316 0.51362316 0.02275369 1.0 0.52724631 0.52724631 0.04550738 1.0 0.54086947 0.54086947 0.06826107 1.0 0.55449262 0.55449262 0.09101476 1.0 0.56811578 0.56811578 0.11376844 1.0 0.58173893 0.58173893 0.13652213 1.0 0.59536209 0.59536209 0.15927582 1.0 0.60898524 0.60898524 0.18202951 1.0 0.62260840 0.62260840 0.20478320 1.0 0.63623156 0.63623156 0.22753689 1.0 0.63623156 0.63623156 0.22753689 1.0 0.63055524 0.63055524 0.23888952 1.0 0.62487893 0.62487893 0.25024215 1.0 0.61920261 0.61920261 0.26159478 1.0 0.61352630 0.61352630 0.27294741 1.0 0.60784998 0.60784998 0.28430004 1.0 0.60217367 0.60217367 0.29565267 1.0 0.59649735 0.59649735 0.30700530 1.0 0.59082104 0.59082104 0.31835793 1.0 0.58514472 0.58514472 0.32971056 1.0 0.57946841 0.57946841 0.34106319 1.0 0.57379209 0.57379209 0.35241581 1.0 0.56811578 0.56811578 0.36376844 1.0 0.56243946 0.56243946 0.37512107 1.0 0.55676315 0.55676315 0.38647370 1.0 0.55108683 0.55108683 0.39782633 1.0 0.54541052 0.54541052 0.40917896 1.0 0.53973420 0.53973420 0.42053159 1.0 0.53405789 0.53405789 0.43188422 1.0 0.52838157 0.52838157 0.44323685 1.0 0.52270526 0.52270526 0.45458948 1.0 0.51702894 0.51702894 0.46594211 1.0 0.51135263 0.51135263 0.47729474 1.0 0.50567631 0.50567631 0.48864737 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51513684 0.02020936 0.02020936 1.0 0.53027368 0.04041872 0.04041872 1.0 0.54541052 0.06062807 0.06062807 1.0 0.56054736 0.08083743 0.08083743 1.0 0.57568420 0.10104679 0.10104679 1.0 0.59082104 0.12125615 0.12125615 1.0 0.60595788 0.14146551 0.14146551 1.0 0.62109472 0.16167486 0.16167486 1.0 0.63623156 0.18188422 0.18188422 1.0 0.65136840 0.20209358 0.20209358 1.0 0.66650523 0.22230294 0.22230294 1.0 0.68164207 0.24251230 0.24251230 1.0 0.69677891 0.26272165 0.26272165 1.0 0.71191575 0.28293101 0.28293101 1.0 0.72705259 0.30314037 0.30314037 1.0 0.74218943 0.32334973 0.32334973 1.0 0.75732627 0.34355909 0.34355909 1.0 0.77246311 0.36376844 0.36376844 1.0