! Pwscf input file created with ciftopw.py ! Compound: As2S3 &control calculation = 'bands' prefix = 'As2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8804753268652998 celldm(2) = 1.5139552251767205 celldm(3) = 1.7833857269395770 celldm(4) = -0.2053160340102315 celldm(5) = -0.2450197348596196 celldm(6) = 0.0024260052805561 nat = 20 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 190 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47368421 0.00000000 1.0 0.00000000 -0.44736842 -0.00000000 1.0 0.00000000 -0.42105263 -0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 -0.36842105 -0.00000000 1.0 0.00000000 -0.34210526 -0.00000000 1.0 0.00000000 -0.31578947 0.00000000 1.0 0.00000000 -0.28947368 0.00000000 1.0 0.00000000 -0.26315789 0.00000000 1.0 0.00000000 -0.23684211 -0.00000000 1.0 0.00000000 -0.21052632 -0.00000000 1.0 0.00000000 -0.18421053 -0.00000000 1.0 0.00000000 -0.15789474 -0.00000000 1.0 0.00000000 -0.13157895 0.00000000 1.0 0.00000000 -0.10526316 0.00000000 1.0 0.00000000 -0.07894737 0.00000000 1.0 0.00000000 -0.05263158 -0.00000000 1.0 0.00000000 -0.02631579 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 -0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 -0.00000000 1.0 0.32758621 0.00000000 -0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 0.00000000 -0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48484848 -0.48484848 -0.00000000 1.0 0.46969697 -0.46969697 -0.00000000 1.0 0.45454545 -0.45454545 -0.00000000 1.0 0.43939394 -0.43939394 -0.00000000 1.0 0.42424242 -0.42424242 0.00000000 1.0 0.40909091 -0.40909091 0.00000000 1.0 0.39393939 -0.39393939 -0.00000000 1.0 0.37878788 -0.37878788 -0.00000000 1.0 0.36363636 -0.36363636 0.00000000 1.0 0.34848485 -0.34848485 0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.30303030 -0.30303030 -0.00000000 1.0 0.28787879 -0.28787879 -0.00000000 1.0 0.27272727 -0.27272727 -0.00000000 1.0 0.25757576 -0.25757576 -0.00000000 1.0 0.24242424 -0.24242424 -0.00000000 1.0 0.22727273 -0.22727273 -0.00000000 1.0 0.21212121 -0.21212121 -0.00000000 1.0 0.19696970 -0.19696970 -0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.15151515 -0.15151515 -0.00000000 1.0 0.13636364 -0.13636364 -0.00000000 1.0 0.12121212 -0.12121212 -0.00000000 1.0 0.10606061 -0.10606061 -0.00000000 1.0 0.09090909 -0.09090909 -0.00000000 1.0 0.07575758 -0.07575758 0.00000000 1.0 0.06060606 -0.06060606 0.00000000 1.0 0.04545455 -0.04545455 -0.00000000 1.0 0.03030303 -0.03030303 -0.00000000 1.0 0.01515152 -0.01515152 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01724138 0.00000000 0.01724138 1.0 -0.03448276 0.00000000 0.03448276 1.0 -0.05172414 0.00000000 0.05172414 1.0 -0.06896552 0.00000000 0.06896552 1.0 -0.08620690 0.00000000 0.08620690 1.0 -0.10344828 0.00000000 0.10344828 1.0 -0.12068966 0.00000000 0.12068966 1.0 -0.13793103 0.00000000 0.13793103 1.0 -0.15517241 -0.00000000 0.15517241 1.0 -0.17241379 0.00000000 0.17241379 1.0 -0.18965517 -0.00000000 0.18965517 1.0 -0.20689655 0.00000000 0.20689655 1.0 -0.22413793 0.00000000 0.22413793 1.0 -0.24137931 0.00000000 0.24137931 1.0 -0.25862069 0.00000000 0.25862069 1.0 -0.27586207 0.00000000 0.27586207 1.0 -0.29310345 0.00000000 0.29310345 1.0 -0.31034483 -0.00000000 0.31034483 1.0 -0.32758621 -0.00000000 0.32758621 1.0 -0.34482759 0.00000000 0.34482759 1.0 -0.36206897 -0.00000000 0.36206897 1.0 -0.37931034 -0.00000000 0.37931034 1.0 -0.39655172 0.00000000 0.39655172 1.0 -0.41379310 0.00000000 0.41379310 1.0 -0.43103448 0.00000000 0.43103448 1.0 -0.44827586 0.00000000 0.44827586 1.0 -0.46551724 0.00000000 0.46551724 1.0 -0.48275862 0.00000000 0.48275862 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48529412 -0.48529412 0.48529412 1.0 -0.47058824 -0.47058824 0.47058824 1.0 -0.45588235 -0.45588235 0.45588235 1.0 -0.44117647 -0.44117647 0.44117647 1.0 -0.42647059 -0.42647059 0.42647059 1.0 -0.41176471 -0.41176471 0.41176471 1.0 -0.39705882 -0.39705882 0.39705882 1.0 -0.38235294 -0.38235294 0.38235294 1.0 -0.36764706 -0.36764706 0.36764706 1.0 -0.35294118 -0.35294118 0.35294118 1.0 -0.33823529 -0.33823529 0.33823529 1.0 -0.32352941 -0.32352941 0.32352941 1.0 -0.30882353 -0.30882353 0.30882353 1.0 -0.29411765 -0.29411765 0.29411765 1.0 -0.27941176 -0.27941176 0.27941176 1.0 -0.26470588 -0.26470588 0.26470588 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23529412 -0.23529412 0.23529412 1.0 -0.22058824 -0.22058824 0.22058824 1.0 -0.20588235 -0.20588235 0.20588235 1.0 -0.19117647 -0.19117647 0.19117647 1.0 -0.17647059 -0.17647059 0.17647059 1.0 -0.16176471 -0.16176471 0.16176471 1.0 -0.14705882 -0.14705882 0.14705882 1.0 -0.13235294 -0.13235294 0.13235294 1.0 -0.11764706 -0.11764706 0.11764706 1.0 -0.10294118 -0.10294118 0.10294118 1.0 -0.08823529 -0.08823529 0.08823529 1.0 -0.07352941 -0.07352941 0.07352941 1.0 -0.05882353 -0.05882353 0.05882353 1.0 -0.04411765 -0.04411765 0.04411765 1.0 -0.02941176 -0.02941176 0.02941176 1.0 -0.01470588 -0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.47727273 0.47727273 1.0 0.00000000 -0.45454545 0.45454545 1.0 0.00000000 -0.43181818 0.43181818 1.0 0.00000000 -0.40909091 0.40909091 1.0 0.00000000 -0.38636364 0.38636364 1.0 0.00000000 -0.36363636 0.36363636 1.0 0.00000000 -0.34090909 0.34090909 1.0 0.00000000 -0.31818182 0.31818182 1.0 0.00000000 -0.29545455 0.29545455 1.0 0.00000000 -0.27272727 0.27272727 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.22727273 0.22727273 1.0 0.00000000 -0.20454545 0.20454545 1.0 0.00000000 -0.18181818 0.18181818 1.0 0.00000000 -0.15909091 0.15909091 1.0 0.00000000 -0.13636364 0.13636364 1.0 0.00000000 -0.11363636 0.11363636 1.0 0.00000000 -0.09090909 0.09090909 1.0 0.00000000 -0.06818182 0.06818182 1.0 0.00000000 -0.04545455 0.04545455 1.0 0.00000000 -0.02272727 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0