! Pwscf input file created with ciftopw.py ! Compound: CsSnCl3 &control calculation = 'bands' prefix = 'CsSnCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0312154683249997 celldm(2) = 0.7741414141414141 celldm(3) = 2.2613341960011959 celldm(4) = 0.2888121736038976 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 173 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01820619 0.51535957 1.0 0.00000000 0.03641238 0.53071913 1.0 0.00000000 0.05461856 0.54607870 1.0 0.00000000 0.07282475 0.56143827 1.0 0.00000000 0.09103094 0.57679784 1.0 0.00000000 0.10923713 0.59215740 1.0 0.00000000 0.12744332 0.60751697 1.0 0.00000000 0.14564951 0.62287654 1.0 0.00000000 0.16385569 0.63823610 1.0 0.00000000 0.18206188 0.65359567 1.0 0.00000000 0.20026807 0.66895524 1.0 0.00000000 0.21847426 0.68431480 1.0 0.00000000 0.23668045 0.69967437 1.0 0.00000000 0.25488664 0.71503394 1.0 0.00000000 0.27309282 0.73039351 1.0 0.00000000 0.29129901 0.74575307 1.0 0.00000000 0.30950520 0.76111264 1.0 0.00000000 0.32771139 0.77647221 1.0 0.00000000 0.34591758 0.79183177 1.0 0.00000000 0.36412377 0.80719134 1.0 0.00000000 0.38232995 0.82255091 1.0 0.00000000 0.40053614 0.83791048 1.0 0.00000000 0.41874233 0.85327004 1.0 0.00000000 0.43694852 0.86862961 1.0 0.00000000 0.45515471 0.88398918 1.0 0.00000000 0.47336090 0.89934874 1.0 0.00000000 0.49156708 0.91470831 1.0 0.00000000 0.49156708 0.91470831 1.0 0.00000000 0.49250407 0.86862961 1.0 0.00000000 0.49344107 0.82255091 1.0 0.00000000 0.49437806 0.77647221 1.0 0.00000000 0.49531505 0.73039351 1.0 0.00000000 0.49625204 0.68431480 1.0 0.00000000 0.49718903 0.63823610 1.0 0.00000000 0.49812602 0.59215740 1.0 0.00000000 0.49906301 0.54607870 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50093699 0.45392130 1.0 0.50000000 0.50187398 0.40784260 1.0 0.50000000 0.50281097 0.36176390 1.0 0.50000000 0.50374796 0.31568520 1.0 0.50000000 0.50468495 0.26960649 1.0 0.50000000 0.50562194 0.22352779 1.0 0.50000000 0.50655893 0.17744909 1.0 0.50000000 0.50749593 0.13137039 1.0 0.50000000 0.50843292 0.08529169 1.0 0.50000000 0.50843292 0.08529169 1.0 0.50000000 0.50421646 0.04264584 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50421646 0.04264584 1.0 0.00000000 0.50843292 0.08529169 1.0 0.50000000 0.49156708 0.91470831 1.0 0.50000000 0.47336090 0.89934874 1.0 0.50000000 0.45515471 0.88398918 1.0 0.50000000 0.43694852 0.86862961 1.0 0.50000000 0.41874233 0.85327004 1.0 0.50000000 0.40053614 0.83791048 1.0 0.50000000 0.38232995 0.82255091 1.0 0.50000000 0.36412377 0.80719134 1.0 0.50000000 0.34591758 0.79183177 1.0 0.50000000 0.32771139 0.77647221 1.0 0.50000000 0.30950520 0.76111264 1.0 0.50000000 0.29129901 0.74575307 1.0 0.50000000 0.27309282 0.73039351 1.0 0.50000000 0.25488664 0.71503394 1.0 0.50000000 0.23668045 0.69967437 1.0 0.50000000 0.21847426 0.68431480 1.0 0.50000000 0.20026807 0.66895524 1.0 0.50000000 0.18206188 0.65359567 1.0 0.50000000 0.16385569 0.63823610 1.0 0.50000000 0.14564951 0.62287654 1.0 0.50000000 0.12744332 0.60751697 1.0 0.50000000 0.10923713 0.59215740 1.0 0.50000000 0.09103094 0.57679784 1.0 0.50000000 0.07282475 0.56143827 1.0 0.50000000 0.05461856 0.54607870 1.0 0.50000000 0.03641238 0.53071913 1.0 0.50000000 0.01820619 0.51535957 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0