! Pwscf input file created with ciftopw.py ! Compound: Li7Sn3 &control calculation = 'bands' prefix = 'Li7Sn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9195066680800004 celldm(2) = 1.8135593220338981 celldm(3) = 2.0021186440677963 celldm(4) = 0.2747983918901806 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 219 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02708107 0.50821558 1.0 0.00000000 0.05416215 0.51643116 1.0 0.00000000 0.08124322 0.52464673 1.0 0.00000000 0.10832430 0.53286231 1.0 0.00000000 0.13540537 0.54107789 1.0 0.00000000 0.16248645 0.54929347 1.0 0.00000000 0.18956752 0.55750905 1.0 0.00000000 0.21664859 0.56572462 1.0 0.00000000 0.24372967 0.57394020 1.0 0.00000000 0.27081074 0.58215578 1.0 0.00000000 0.29789182 0.59037136 1.0 0.00000000 0.32497289 0.59858693 1.0 0.00000000 0.35205396 0.60680251 1.0 0.00000000 0.37913504 0.61501809 1.0 0.00000000 0.40621611 0.62323367 1.0 0.00000000 0.40621611 0.62323367 1.0 0.00000000 0.41961381 0.60562886 1.0 0.00000000 0.43301151 0.58802405 1.0 0.00000000 0.44640921 0.57041924 1.0 0.00000000 0.45980691 0.55281443 1.0 0.00000000 0.47320460 0.53520962 1.0 0.00000000 0.48660230 0.51760481 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01470588 0.50000000 0.50000000 1.0 0.02941176 0.50000000 0.50000000 1.0 0.04411765 0.50000000 0.50000000 1.0 0.05882353 0.50000000 0.50000000 1.0 0.07352941 0.50000000 0.50000000 1.0 0.08823529 0.50000000 0.50000000 1.0 0.10294118 0.50000000 0.50000000 1.0 0.11764706 0.50000000 0.50000000 1.0 0.13235294 0.50000000 0.50000000 1.0 0.14705882 0.50000000 0.50000000 1.0 0.16176471 0.50000000 0.50000000 1.0 0.17647059 0.50000000 0.50000000 1.0 0.19117647 0.50000000 0.50000000 1.0 0.20588235 0.50000000 0.50000000 1.0 0.22058824 0.50000000 0.50000000 1.0 0.23529412 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26470588 0.50000000 0.50000000 1.0 0.27941176 0.50000000 0.50000000 1.0 0.29411765 0.50000000 0.50000000 1.0 0.30882353 0.50000000 0.50000000 1.0 0.32352941 0.50000000 0.50000000 1.0 0.33823529 0.50000000 0.50000000 1.0 0.35294118 0.50000000 0.50000000 1.0 0.36764706 0.50000000 0.50000000 1.0 0.38235294 0.50000000 0.50000000 1.0 0.39705882 0.50000000 0.50000000 1.0 0.41176471 0.50000000 0.50000000 1.0 0.42647059 0.50000000 0.50000000 1.0 0.44117647 0.50000000 0.50000000 1.0 0.45588235 0.50000000 0.50000000 1.0 0.47058824 0.50000000 0.50000000 1.0 0.48529412 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51339770 0.48239519 1.0 0.50000000 0.52679540 0.46479038 1.0 0.50000000 0.54019309 0.44718557 1.0 0.50000000 0.55359079 0.42958076 1.0 0.50000000 0.56698849 0.41197595 1.0 0.50000000 0.58038619 0.39437114 1.0 0.50000000 0.59378389 0.37676633 1.0 0.50000000 0.59378389 0.37676633 1.0 0.50000000 0.58656974 0.34778431 1.0 0.50000000 0.57935560 0.31880228 1.0 0.50000000 0.57214145 0.28982026 1.0 0.50000000 0.56492731 0.26083823 1.0 0.50000000 0.55771316 0.23185620 1.0 0.50000000 0.55049902 0.20287418 1.0 0.50000000 0.54328487 0.17389215 1.0 0.50000000 0.53607073 0.14491013 1.0 0.50000000 0.52885658 0.11592810 1.0 0.50000000 0.52164244 0.08694608 1.0 0.50000000 0.51442829 0.05796405 1.0 0.50000000 0.50721415 0.02898203 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48529412 0.50000000 0.00000000 1.0 0.47058824 0.50000000 0.00000000 1.0 0.45588235 0.50000000 0.00000000 1.0 0.44117647 0.50000000 0.00000000 1.0 0.42647059 0.50000000 0.00000000 1.0 0.41176471 0.50000000 0.00000000 1.0 0.39705882 0.50000000 0.00000000 1.0 0.38235294 0.50000000 0.00000000 1.0 0.36764706 0.50000000 0.00000000 1.0 0.35294118 0.50000000 0.00000000 1.0 0.33823529 0.50000000 0.00000000 1.0 0.32352941 0.50000000 0.00000000 1.0 0.30882353 0.50000000 0.00000000 1.0 0.29411765 0.50000000 0.00000000 1.0 0.27941176 0.50000000 0.00000000 1.0 0.26470588 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23529412 0.50000000 0.00000000 1.0 0.22058824 0.50000000 0.00000000 1.0 0.20588235 0.50000000 0.00000000 1.0 0.19117647 0.50000000 0.00000000 1.0 0.17647059 0.50000000 0.00000000 1.0 0.16176471 0.50000000 0.00000000 1.0 0.14705882 0.50000000 0.00000000 1.0 0.13235294 0.50000000 0.00000000 1.0 0.11764706 0.50000000 0.00000000 1.0 0.10294118 0.50000000 0.00000000 1.0 0.08823529 0.50000000 0.00000000 1.0 0.07352941 0.50000000 0.00000000 1.0 0.05882353 0.50000000 0.00000000 1.0 0.04411765 0.50000000 0.00000000 1.0 0.02941176 0.50000000 0.00000000 1.0 0.01470588 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50721415 0.02898203 1.0 0.00000000 0.51442829 0.05796405 1.0 0.00000000 0.52164244 0.08694608 1.0 0.00000000 0.52885658 0.11592810 1.0 0.00000000 0.53607073 0.14491013 1.0 0.00000000 0.54328487 0.17389215 1.0 0.00000000 0.55049902 0.20287418 1.0 0.00000000 0.55771316 0.23185620 1.0 0.00000000 0.56492731 0.26083823 1.0 0.00000000 0.57214145 0.28982026 1.0 0.00000000 0.57935560 0.31880228 1.0 0.00000000 0.58656974 0.34778431 1.0 0.00000000 0.59378389 0.37676633 1.0 0.50000000 0.40621611 0.62323367 1.0 0.50000000 0.37913504 0.61501809 1.0 0.50000000 0.35205396 0.60680251 1.0 0.50000000 0.32497289 0.59858693 1.0 0.50000000 0.29789182 0.59037136 1.0 0.50000000 0.27081074 0.58215578 1.0 0.50000000 0.24372967 0.57394020 1.0 0.50000000 0.21664859 0.56572462 1.0 0.50000000 0.18956752 0.55750905 1.0 0.50000000 0.16248645 0.54929347 1.0 0.50000000 0.13540537 0.54107789 1.0 0.50000000 0.10832430 0.53286231 1.0 0.50000000 0.08124322 0.52464673 1.0 0.50000000 0.05416215 0.51643116 1.0 0.50000000 0.02708107 0.50821558 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01470588 0.00000000 0.50000000 1.0 0.02941176 0.00000000 0.50000000 1.0 0.04411765 0.00000000 0.50000000 1.0 0.05882353 0.00000000 0.50000000 1.0 0.07352941 0.00000000 0.50000000 1.0 0.08823529 0.00000000 0.50000000 1.0 0.10294118 0.00000000 0.50000000 1.0 0.11764706 0.00000000 0.50000000 1.0 0.13235294 0.00000000 0.50000000 1.0 0.14705882 0.00000000 0.50000000 1.0 0.16176471 0.00000000 0.50000000 1.0 0.17647059 0.00000000 0.50000000 1.0 0.19117647 0.00000000 0.50000000 1.0 0.20588235 0.00000000 0.50000000 1.0 0.22058824 0.00000000 0.50000000 1.0 0.23529412 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26470588 0.00000000 0.50000000 1.0 0.27941176 0.00000000 0.50000000 1.0 0.29411765 0.00000000 0.50000000 1.0 0.30882353 0.00000000 0.50000000 1.0 0.32352941 0.00000000 0.50000000 1.0 0.33823529 0.00000000 0.50000000 1.0 0.35294118 0.00000000 0.50000000 1.0 0.36764706 0.00000000 0.50000000 1.0 0.38235294 0.00000000 0.50000000 1.0 0.39705882 0.00000000 0.50000000 1.0 0.41176471 0.00000000 0.50000000 1.0 0.42647059 0.00000000 0.50000000 1.0 0.44117647 0.00000000 0.50000000 1.0 0.45588235 0.00000000 0.50000000 1.0 0.47058824 0.00000000 0.50000000 1.0 0.48529412 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0