! Pwscf input file created with ciftopw.py ! Compound: LiSn4Rh &control calculation = 'bands' prefix = 'LiSn4Rh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8841995195684884 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5980788416658446 celldm(5) = -0.5980788416658446 celldm(6) = 0.1961576833316890 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 244 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 -0.01400042 0.01400042 0.50000000 1.0 -0.02800085 0.02800085 0.50000000 1.0 -0.04200127 0.04200127 0.50000000 1.0 -0.05600170 0.05600170 0.50000000 1.0 -0.07000212 0.07000212 0.50000000 1.0 -0.08400254 0.08400254 0.50000000 1.0 -0.09800297 0.09800297 0.50000000 1.0 -0.11200339 0.11200339 0.50000000 1.0 -0.12600382 0.12600382 0.50000000 1.0 -0.14000424 0.14000424 0.50000000 1.0 -0.15400467 0.15400467 0.50000000 1.0 -0.16800509 0.16800509 0.50000000 1.0 -0.16800509 0.16800509 0.50000000 1.0 -0.17837993 0.17837993 0.48962516 1.0 -0.18875477 0.18875477 0.47925032 1.0 -0.19912961 0.19912961 0.46887548 1.0 -0.20950445 0.20950445 0.45850064 1.0 -0.21987929 0.21987929 0.44812580 1.0 -0.23025414 0.23025414 0.43775095 1.0 -0.24062898 0.24062898 0.42737611 1.0 -0.25100382 0.25100382 0.41700127 1.0 -0.26137866 0.26137866 0.40662643 1.0 -0.27175350 0.27175350 0.39625159 1.0 -0.28212834 0.28212834 0.38587675 1.0 -0.29250318 0.29250318 0.37550191 1.0 -0.30287802 0.30287802 0.36512707 1.0 -0.31325286 0.31325286 0.35475223 1.0 -0.32362770 0.32362770 0.34437739 1.0 -0.33400254 0.33400254 0.33400254 1.0 -0.33400254 0.33400254 0.33400254 1.0 -0.32356497 0.32356497 0.32356497 1.0 -0.31312739 0.31312739 0.31312739 1.0 -0.30268981 0.30268981 0.30268981 1.0 -0.29225223 0.29225223 0.29225223 1.0 -0.28181465 0.28181465 0.28181465 1.0 -0.27137707 0.27137707 0.27137707 1.0 -0.26093949 0.26093949 0.26093949 1.0 -0.25050191 0.25050191 0.25050191 1.0 -0.24006433 0.24006433 0.24006433 1.0 -0.22962675 0.22962675 0.22962675 1.0 -0.21918917 0.21918917 0.21918917 1.0 -0.20875159 0.20875159 0.20875159 1.0 -0.19831401 0.19831401 0.19831401 1.0 -0.18787643 0.18787643 0.18787643 1.0 -0.17743885 0.17743885 0.17743885 1.0 -0.16700127 0.16700127 0.16700127 1.0 -0.15656369 0.15656369 0.15656369 1.0 -0.14612611 0.14612611 0.14612611 1.0 -0.13568853 0.13568853 0.13568853 1.0 -0.12525095 0.12525095 0.12525095 1.0 -0.11481337 0.11481337 0.11481337 1.0 -0.10437580 0.10437580 0.10437580 1.0 -0.09393822 0.09393822 0.09393822 1.0 -0.08350064 0.08350064 0.08350064 1.0 -0.07306306 0.07306306 0.07306306 1.0 -0.06262548 0.06262548 0.06262548 1.0 -0.05218790 0.05218790 0.05218790 1.0 -0.04175032 0.04175032 0.04175032 1.0 -0.03131274 0.03131274 0.03131274 1.0 -0.02087516 0.02087516 0.02087516 1.0 -0.01043758 0.01043758 0.01043758 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 -0.01785714 1.0 0.03571429 0.03571429 -0.03571429 1.0 0.05357143 0.05357143 -0.05357143 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.08928571 0.08928571 -0.08928571 1.0 0.10714286 0.10714286 -0.10714286 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.16071429 0.16071429 -0.16071429 1.0 0.17857143 0.17857143 -0.17857143 1.0 0.19642857 0.19642857 -0.19642857 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.23214286 0.23214286 -0.23214286 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26785714 0.26785714 -0.26785714 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.30357143 0.30357143 -0.30357143 1.0 0.32142857 0.32142857 -0.32142857 1.0 0.33928571 0.33928571 -0.33928571 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.39285714 0.39285714 -0.39285714 1.0 0.41071429 0.41071429 -0.41071429 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.44642857 0.44642857 -0.44642857 1.0 0.46428571 0.46428571 -0.46428571 1.0 0.48214286 0.48214286 -0.48214286 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48962516 0.51037484 -0.48962516 1.0 0.47925032 0.52074968 -0.47925032 1.0 0.46887548 0.53112452 -0.46887548 1.0 0.45850064 0.54149936 -0.45850064 1.0 0.44812580 0.55187420 -0.44812580 1.0 0.43775095 0.56224905 -0.43775095 1.0 0.42737611 0.57262389 -0.42737611 1.0 0.41700127 0.58299873 -0.41700127 1.0 0.40662643 0.59337357 -0.40662643 1.0 0.39625159 0.60374841 -0.39625159 1.0 0.38587675 0.61412325 -0.38587675 1.0 0.37550191 0.62449809 -0.37550191 1.0 0.36512707 0.63487293 -0.36512707 1.0 0.35475223 0.64524777 -0.35475223 1.0 0.34437739 0.65562261 -0.34437739 1.0 0.33400254 0.66599746 -0.33400254 1.0 0.33400254 0.66599746 -0.33400254 1.0 0.31312739 0.65562261 -0.31312739 1.0 0.29225223 0.64524777 -0.29225223 1.0 0.27137707 0.63487293 -0.27137707 1.0 0.25050191 0.62449809 -0.25050191 1.0 0.22962675 0.61412325 -0.22962675 1.0 0.20875159 0.60374841 -0.20875159 1.0 0.18787643 0.59337357 -0.18787643 1.0 0.16700127 0.58299873 -0.16700127 1.0 0.14612611 0.57262389 -0.14612611 1.0 0.12525095 0.56224905 -0.12525095 1.0 0.10437580 0.55187420 -0.10437580 1.0 0.08350064 0.54149936 -0.08350064 1.0 0.06262548 0.53112452 -0.06262548 1.0 0.04175032 0.52074968 -0.04175032 1.0 0.02087516 0.51037484 -0.02087516 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01041667 0.48958333 0.01041667 1.0 0.02083333 0.47916667 0.02083333 1.0 0.03125000 0.46875000 0.03125000 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05208333 0.44791667 0.05208333 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07291667 0.42708333 0.07291667 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09375000 0.40625000 0.09375000 1.0 0.10416667 0.39583333 0.10416667 1.0 0.11458333 0.38541667 0.11458333 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13541667 0.36458333 0.13541667 1.0 0.14583333 0.35416667 0.14583333 1.0 0.15625000 0.34375000 0.15625000 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17708333 0.32291667 0.17708333 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19791667 0.30208333 0.19791667 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21875000 0.28125000 0.21875000 1.0 0.22916667 0.27083333 0.22916667 1.0 0.23958333 0.26041667 0.23958333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.22677750 1.0 0.27777778 0.27777778 0.20355499 1.0 0.29166667 0.29166667 0.18033249 1.0 0.30555556 0.30555556 0.15710998 1.0 0.31944444 0.31944444 0.13388748 1.0 0.33333333 0.33333333 0.11066497 1.0 0.34722222 0.34722222 0.08744247 1.0 0.36111111 0.36111111 0.06421996 1.0 0.37500000 0.37500000 0.04099746 1.0 0.38888889 0.38888889 0.01777495 1.0 0.40277778 0.40277778 -0.00544755 1.0 0.41666667 0.41666667 -0.02867006 1.0 0.43055556 0.43055556 -0.05189256 1.0 0.44444444 0.44444444 -0.07511507 1.0 0.45833333 0.45833333 -0.09833757 1.0 0.47222222 0.47222222 -0.12156008 1.0 0.48611111 0.48611111 -0.14478258 1.0 0.50000000 0.50000000 -0.16800509 1.0 0.50000000 0.50000000 -0.16800509 1.0 0.50000000 0.50000000 -0.18243965 1.0 0.50000000 0.50000000 -0.19687421 1.0 0.50000000 0.50000000 -0.21130877 1.0 0.50000000 0.50000000 -0.22574334 1.0 0.50000000 0.50000000 -0.24017790 1.0 0.50000000 0.50000000 -0.25461246 1.0 0.50000000 0.50000000 -0.26904702 1.0 0.50000000 0.50000000 -0.28348158 1.0 0.50000000 0.50000000 -0.29791614 1.0 0.50000000 0.50000000 -0.31235070 1.0 0.50000000 0.50000000 -0.32678526 1.0 0.50000000 0.50000000 -0.34121983 1.0 0.50000000 0.50000000 -0.35565439 1.0 0.50000000 0.50000000 -0.37008895 1.0 0.50000000 0.50000000 -0.38452351 1.0 0.50000000 0.50000000 -0.39895807 1.0 0.50000000 0.50000000 -0.41339263 1.0 0.50000000 0.50000000 -0.42782719 1.0 0.50000000 0.50000000 -0.44226175 1.0 0.50000000 0.50000000 -0.45669632 1.0 0.50000000 0.50000000 -0.47113088 1.0 0.50000000 0.50000000 -0.48556544 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0