! Pwscf input file created with ciftopw.py ! Compound: Sn4Rh &control calculation = 'bands' prefix = 'Sn4Rh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.1336893426252850 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8682543125403137 celldm(5) = -0.8682543125403137 celldm(6) = 0.7365086250806278 nat = 20 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06944444 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.09722222 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.15277778 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18055556 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.23611111 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26388889 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.31944444 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34722222 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40277778 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43055556 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.48611111 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01264469 0.01264469 0.50000000 1.0 -0.02528938 0.02528938 0.50000000 1.0 -0.03793407 0.03793407 0.50000000 1.0 -0.03793407 0.03793407 0.50000000 1.0 -0.04756045 0.04756045 0.49037363 1.0 -0.05718682 0.05718682 0.48074725 1.0 -0.06681319 0.06681319 0.47112088 1.0 -0.07643957 0.07643957 0.46149451 1.0 -0.08606594 0.08606594 0.45186813 1.0 -0.09569231 0.09569231 0.44224176 1.0 -0.10531869 0.10531869 0.43261539 1.0 -0.11494506 0.11494506 0.42298901 1.0 -0.12457143 0.12457143 0.41336264 1.0 -0.13419781 0.13419781 0.40373627 1.0 -0.14382418 0.14382418 0.39410989 1.0 -0.15345055 0.15345055 0.38448352 1.0 -0.16307693 0.16307693 0.37485714 1.0 -0.17270330 0.17270330 0.36523077 1.0 -0.18232967 0.18232967 0.35560440 1.0 -0.19195605 0.19195605 0.34597802 1.0 -0.20158242 0.20158242 0.33635165 1.0 -0.21120880 0.21120880 0.32672528 1.0 -0.22083517 0.22083517 0.31709890 1.0 -0.23046154 0.23046154 0.30747253 1.0 -0.24008792 0.24008792 0.29784616 1.0 -0.24971429 0.24971429 0.28821978 1.0 -0.25934066 0.25934066 0.27859341 1.0 -0.26896704 0.26896704 0.26896704 1.0 -0.26896704 0.26896704 0.26896704 1.0 -0.25900529 0.25900529 0.25900529 1.0 -0.24904355 0.24904355 0.24904355 1.0 -0.23908181 0.23908181 0.23908181 1.0 -0.22912007 0.22912007 0.22912007 1.0 -0.21915833 0.21915833 0.21915833 1.0 -0.20919658 0.20919658 0.20919658 1.0 -0.19923484 0.19923484 0.19923484 1.0 -0.18927310 0.18927310 0.18927310 1.0 -0.17931136 0.17931136 0.17931136 1.0 -0.16934962 0.16934962 0.16934962 1.0 -0.15938787 0.15938787 0.15938787 1.0 -0.14942613 0.14942613 0.14942613 1.0 -0.13946439 0.13946439 0.13946439 1.0 -0.12950265 0.12950265 0.12950265 1.0 -0.11954090 0.11954090 0.11954090 1.0 -0.10957916 0.10957916 0.10957916 1.0 -0.09961742 0.09961742 0.09961742 1.0 -0.08965568 0.08965568 0.08965568 1.0 -0.07969394 0.07969394 0.07969394 1.0 -0.06973219 0.06973219 0.06973219 1.0 -0.05977045 0.05977045 0.05977045 1.0 -0.04980871 0.04980871 0.04980871 1.0 -0.03984697 0.03984697 0.03984697 1.0 -0.02988523 0.02988523 0.02988523 1.0 -0.01992348 0.01992348 0.01992348 1.0 -0.00996174 0.00996174 0.00996174 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03571429 0.03571429 -0.03571429 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.10714286 0.10714286 -0.10714286 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.17857143 0.17857143 -0.17857143 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.32142857 0.32142857 -0.32142857 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.39285714 0.39285714 -0.39285714 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.46428571 0.46428571 -0.46428571 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49037363 0.50962637 -0.49037363 1.0 0.48074725 0.51925275 -0.48074725 1.0 0.47112088 0.52887912 -0.47112088 1.0 0.46149451 0.53850549 -0.46149451 1.0 0.45186813 0.54813187 -0.45186813 1.0 0.44224176 0.55775824 -0.44224176 1.0 0.43261539 0.56738461 -0.43261539 1.0 0.42298901 0.57701099 -0.42298901 1.0 0.41336264 0.58663736 -0.41336264 1.0 0.40373627 0.59626373 -0.40373627 1.0 0.39410989 0.60589011 -0.39410989 1.0 0.38448352 0.61551648 -0.38448352 1.0 0.37485714 0.62514286 -0.37485714 1.0 0.36523077 0.63476923 -0.36523077 1.0 0.35560440 0.64439560 -0.35560440 1.0 0.34597802 0.65402198 -0.34597802 1.0 0.33635165 0.66364835 -0.33635165 1.0 0.32672528 0.67327472 -0.32672528 1.0 0.31709890 0.68290110 -0.31709890 1.0 0.30747253 0.69252747 -0.30747253 1.0 0.29784616 0.70215384 -0.29784616 1.0 0.28821978 0.71178022 -0.28821978 1.0 0.27859341 0.72140659 -0.27859341 1.0 0.26896704 0.73103296 -0.26896704 1.0 0.26896704 0.73103296 -0.26896704 1.0 0.23534616 0.70215384 -0.23534616 1.0 0.20172528 0.67327472 -0.20172528 1.0 0.16810440 0.64439560 -0.16810440 1.0 0.13448352 0.61551648 -0.13448352 1.0 0.10086264 0.58663736 -0.10086264 1.0 0.06724176 0.55775824 -0.06724176 1.0 0.03362088 0.52887912 -0.03362088 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01000000 0.49000000 0.01000000 1.0 0.02000000 0.48000000 0.02000000 1.0 0.03000000 0.47000000 0.03000000 1.0 0.04000000 0.46000000 0.04000000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.06000000 0.44000000 0.06000000 1.0 0.07000000 0.43000000 0.07000000 1.0 0.08000000 0.42000000 0.08000000 1.0 0.09000000 0.41000000 0.09000000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.11000000 0.39000000 0.11000000 1.0 0.12000000 0.38000000 0.12000000 1.0 0.13000000 0.37000000 0.13000000 1.0 0.14000000 0.36000000 0.14000000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.16000000 0.34000000 0.16000000 1.0 0.17000000 0.33000000 0.17000000 1.0 0.18000000 0.32000000 0.18000000 1.0 0.19000000 0.31000000 0.19000000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.21000000 0.29000000 0.21000000 1.0 0.22000000 0.28000000 0.22000000 1.0 0.23000000 0.27000000 0.23000000 1.0 0.24000000 0.26000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.28125000 0.28125000 0.21400824 1.0 0.31250000 0.31250000 0.17801648 1.0 0.34375000 0.34375000 0.14202472 1.0 0.37500000 0.37500000 0.10603296 1.0 0.40625000 0.40625000 0.07004120 1.0 0.43750000 0.43750000 0.03404945 1.0 0.46875000 0.46875000 -0.00194231 1.0 0.50000000 0.50000000 -0.03793407 1.0 0.50000000 0.50000000 -0.03793407 1.0 0.50000000 0.50000000 -0.05193607 1.0 0.50000000 0.50000000 -0.06593807 1.0 0.50000000 0.50000000 -0.07994007 1.0 0.50000000 0.50000000 -0.09394206 1.0 0.50000000 0.50000000 -0.10794406 1.0 0.50000000 0.50000000 -0.12194606 1.0 0.50000000 0.50000000 -0.13594806 1.0 0.50000000 0.50000000 -0.14995005 1.0 0.50000000 0.50000000 -0.16395205 1.0 0.50000000 0.50000000 -0.17795405 1.0 0.50000000 0.50000000 -0.19195605 1.0 0.50000000 0.50000000 -0.20595805 1.0 0.50000000 0.50000000 -0.21996004 1.0 0.50000000 0.50000000 -0.23396204 1.0 0.50000000 0.50000000 -0.24796404 1.0 0.50000000 0.50000000 -0.26196604 1.0 0.50000000 0.50000000 -0.27596804 1.0 0.50000000 0.50000000 -0.28997003 1.0 0.50000000 0.50000000 -0.30397203 1.0 0.50000000 0.50000000 -0.31797403 1.0 0.50000000 0.50000000 -0.33197603 1.0 0.50000000 0.50000000 -0.34597802 1.0 0.50000000 0.50000000 -0.35998002 1.0 0.50000000 0.50000000 -0.37398202 1.0 0.50000000 0.50000000 -0.38798402 1.0 0.50000000 0.50000000 -0.40198602 1.0 0.50000000 0.50000000 -0.41598801 1.0 0.50000000 0.50000000 -0.42999001 1.0 0.50000000 0.50000000 -0.44399201 1.0 0.50000000 0.50000000 -0.45799401 1.0 0.50000000 0.50000000 -0.47199600 1.0 0.50000000 0.50000000 -0.48599800 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03571429 0.03571429 0.46428571 1.0 0.07142857 0.07142857 0.42857143 1.0 0.10714286 0.10714286 0.39285714 1.0 0.14285714 0.14285714 0.35714286 1.0 0.17857143 0.17857143 0.32142857 1.0 0.21428571 0.21428571 0.28571429 1.0 0.25000000 0.25000000 0.25000000 1.0