! Pwscf input file created with ciftopw.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7356793227291014 celldm(2) = 1.0360643646033501 celldm(3) = 1.1385508259088879 celldm(4) = -0.0128068759363801 celldm(5) = -0.0012007862368053 celldm(6) = -0.0469948733460274 nat = 12 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 269 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48333333 0.00000000 1.0 0.00000000 -0.46666667 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.43333333 -0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.38333333 0.00000000 1.0 0.00000000 -0.36666667 0.00000000 1.0 0.00000000 -0.35000000 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31666667 0.00000000 1.0 0.00000000 -0.30000000 0.00000000 1.0 0.00000000 -0.28333333 0.00000000 1.0 0.00000000 -0.26666667 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23333333 0.00000000 1.0 0.00000000 -0.21666667 0.00000000 1.0 0.00000000 -0.20000000 0.00000000 1.0 0.00000000 -0.18333333 0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.15000000 0.00000000 1.0 0.00000000 -0.13333333 -0.00000000 1.0 0.00000000 -0.11666667 0.00000000 1.0 0.00000000 -0.10000000 0.00000000 1.0 0.00000000 -0.08333333 0.00000000 1.0 0.00000000 -0.06666667 -0.00000000 1.0 0.00000000 -0.05000000 -0.00000000 1.0 0.00000000 -0.03333333 0.00000000 1.0 0.00000000 -0.01666667 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 -0.00000000 1.0 0.03225806 0.00000000 -0.00000000 1.0 0.04838710 -0.00000000 0.00000000 1.0 0.06451613 0.00000000 -0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.09677419 -0.00000000 0.00000000 1.0 0.11290323 0.00000000 -0.00000000 1.0 0.12903226 0.00000000 -0.00000000 1.0 0.14516129 -0.00000000 0.00000000 1.0 0.16129032 0.00000000 0.00000000 1.0 0.17741935 0.00000000 0.00000000 1.0 0.19354839 -0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 0.00000000 -0.00000000 1.0 0.24193548 0.00000000 0.00000000 1.0 0.25806452 0.00000000 -0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.29032258 -0.00000000 0.00000000 1.0 0.30645161 -0.00000000 0.00000000 1.0 0.32258065 0.00000000 0.00000000 1.0 0.33870968 0.00000000 -0.00000000 1.0 0.35483871 0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.38709677 -0.00000000 0.00000000 1.0 0.40322581 0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.45161290 0.00000000 -0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48809524 -0.48809524 0.00000000 1.0 0.47619048 -0.47619048 -0.00000000 1.0 0.46428571 -0.46428571 -0.00000000 1.0 0.45238095 -0.45238095 0.00000000 1.0 0.44047619 -0.44047619 0.00000000 1.0 0.42857143 -0.42857143 0.00000000 1.0 0.41666667 -0.41666667 0.00000000 1.0 0.40476190 -0.40476190 0.00000000 1.0 0.39285714 -0.39285714 0.00000000 1.0 0.38095238 -0.38095238 -0.00000000 1.0 0.36904762 -0.36904762 0.00000000 1.0 0.35714286 -0.35714286 -0.00000000 1.0 0.34523810 -0.34523810 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.32142857 -0.32142857 0.00000000 1.0 0.30952381 -0.30952381 0.00000000 1.0 0.29761905 -0.29761905 0.00000000 1.0 0.28571429 -0.28571429 -0.00000000 1.0 0.27380952 -0.27380952 -0.00000000 1.0 0.26190476 -0.26190476 -0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23809524 -0.23809524 0.00000000 1.0 0.22619048 -0.22619048 -0.00000000 1.0 0.21428571 -0.21428571 -0.00000000 1.0 0.20238095 -0.20238095 0.00000000 1.0 0.19047619 -0.19047619 0.00000000 1.0 0.17857143 -0.17857143 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15476190 -0.15476190 0.00000000 1.0 0.14285714 -0.14285714 -0.00000000 1.0 0.13095238 -0.13095238 -0.00000000 1.0 0.11904762 -0.11904762 -0.00000000 1.0 0.10714286 -0.10714286 -0.00000000 1.0 0.09523810 -0.09523810 0.00000000 1.0 0.08333333 -0.08333333 0.00000000 1.0 0.07142857 -0.07142857 0.00000000 1.0 0.05952381 -0.05952381 0.00000000 1.0 0.04761905 -0.04761905 -0.00000000 1.0 0.03571429 -0.03571429 -0.00000000 1.0 0.02380952 -0.02380952 -0.00000000 1.0 0.01190476 -0.01190476 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01219512 0.00000000 0.01219512 1.0 -0.02439024 0.00000000 0.02439024 1.0 -0.03658537 -0.00000000 0.03658537 1.0 -0.04878049 0.00000000 0.04878049 1.0 -0.06097561 0.00000000 0.06097561 1.0 -0.07317073 -0.00000000 0.07317073 1.0 -0.08536585 0.00000000 0.08536585 1.0 -0.09756098 0.00000000 0.09756098 1.0 -0.10975610 0.00000000 0.10975610 1.0 -0.12195122 0.00000000 0.12195122 1.0 -0.13414634 0.00000000 0.13414634 1.0 -0.14634146 -0.00000000 0.14634146 1.0 -0.15853659 0.00000000 0.15853659 1.0 -0.17073171 0.00000000 0.17073171 1.0 -0.18292683 0.00000000 0.18292683 1.0 -0.19512195 0.00000000 0.19512195 1.0 -0.20731707 0.00000000 0.20731707 1.0 -0.21951220 0.00000000 0.21951220 1.0 -0.23170732 0.00000000 0.23170732 1.0 -0.24390244 0.00000000 0.24390244 1.0 -0.25609756 -0.00000000 0.25609756 1.0 -0.26829268 0.00000000 0.26829268 1.0 -0.28048780 0.00000000 0.28048780 1.0 -0.29268293 -0.00000000 0.29268293 1.0 -0.30487805 -0.00000000 0.30487805 1.0 -0.31707317 0.00000000 0.31707317 1.0 -0.32926829 0.00000000 0.32926829 1.0 -0.34146341 0.00000000 0.34146341 1.0 -0.35365854 0.00000000 0.35365854 1.0 -0.36585366 0.00000000 0.36585366 1.0 -0.37804878 0.00000000 0.37804878 1.0 -0.39024390 0.00000000 0.39024390 1.0 -0.40243902 0.00000000 0.40243902 1.0 -0.41463415 0.00000000 0.41463415 1.0 -0.42682927 -0.00000000 0.42682927 1.0 -0.43902439 0.00000000 0.43902439 1.0 -0.45121951 0.00000000 0.45121951 1.0 -0.46341463 0.00000000 0.46341463 1.0 -0.47560976 0.00000000 0.47560976 1.0 -0.48780488 0.00000000 0.48780488 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.49019608 -0.49019608 0.49019608 1.0 -0.48039216 -0.48039216 0.48039216 1.0 -0.47058824 -0.47058824 0.47058824 1.0 -0.46078431 -0.46078431 0.46078431 1.0 -0.45098039 -0.45098039 0.45098039 1.0 -0.44117647 -0.44117647 0.44117647 1.0 -0.43137255 -0.43137255 0.43137255 1.0 -0.42156863 -0.42156863 0.42156863 1.0 -0.41176471 -0.41176471 0.41176471 1.0 -0.40196078 -0.40196078 0.40196078 1.0 -0.39215686 -0.39215686 0.39215686 1.0 -0.38235294 -0.38235294 0.38235294 1.0 -0.37254902 -0.37254902 0.37254902 1.0 -0.36274510 -0.36274510 0.36274510 1.0 -0.35294118 -0.35294118 0.35294118 1.0 -0.34313725 -0.34313725 0.34313725 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32352941 -0.32352941 0.32352941 1.0 -0.31372549 -0.31372549 0.31372549 1.0 -0.30392157 -0.30392157 0.30392157 1.0 -0.29411765 -0.29411765 0.29411765 1.0 -0.28431373 -0.28431373 0.28431373 1.0 -0.27450980 -0.27450980 0.27450980 1.0 -0.26470588 -0.26470588 0.26470588 1.0 -0.25490196 -0.25490196 0.25490196 1.0 -0.24509804 -0.24509804 0.24509804 1.0 -0.23529412 -0.23529412 0.23529412 1.0 -0.22549020 -0.22549020 0.22549020 1.0 -0.21568627 -0.21568627 0.21568627 1.0 -0.20588235 -0.20588235 0.20588235 1.0 -0.19607843 -0.19607843 0.19607843 1.0 -0.18627451 -0.18627451 0.18627451 1.0 -0.17647059 -0.17647059 0.17647059 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15686275 -0.15686275 0.15686275 1.0 -0.14705882 -0.14705882 0.14705882 1.0 -0.13725490 -0.13725490 0.13725490 1.0 -0.12745098 -0.12745098 0.12745098 1.0 -0.11764706 -0.11764706 0.11764706 1.0 -0.10784314 -0.10784314 0.10784314 1.0 -0.09803922 -0.09803922 0.09803922 1.0 -0.08823529 -0.08823529 0.08823529 1.0 -0.07843137 -0.07843137 0.07843137 1.0 -0.06862745 -0.06862745 0.06862745 1.0 -0.05882353 -0.05882353 0.05882353 1.0 -0.04901961 -0.04901961 0.04901961 1.0 -0.03921569 -0.03921569 0.03921569 1.0 -0.02941176 -0.02941176 0.02941176 1.0 -0.01960784 -0.01960784 0.01960784 1.0 -0.00980392 -0.00980392 0.00980392 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.07407407 1.0 0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12962963 1.0 0.00000000 0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.24074074 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35185185 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40740741 1.0 0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.46296296 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48750000 0.48750000 1.0 0.00000000 -0.47500000 0.47500000 1.0 0.00000000 -0.46250000 0.46250000 1.0 0.00000000 -0.45000000 0.45000000 1.0 0.00000000 -0.43750000 0.43750000 1.0 0.00000000 -0.42500000 0.42500000 1.0 0.00000000 -0.41250000 0.41250000 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38750000 0.38750000 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.36250000 0.36250000 1.0 0.00000000 -0.35000000 0.35000000 1.0 0.00000000 -0.33750000 0.33750000 1.0 0.00000000 -0.32500000 0.32500000 1.0 0.00000000 -0.31250000 0.31250000 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28750000 0.28750000 1.0 0.00000000 -0.27500000 0.27500000 1.0 0.00000000 -0.26250000 0.26250000 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23750000 0.23750000 1.0 0.00000000 -0.22500000 0.22500000 1.0 0.00000000 -0.21250000 0.21250000 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18750000 0.18750000 1.0 0.00000000 -0.17500000 0.17500000 1.0 0.00000000 -0.16250000 0.16250000 1.0 0.00000000 -0.15000000 0.15000000 1.0 0.00000000 -0.13750000 0.13750000 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.11250000 0.11250000 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08750000 0.08750000 1.0 0.00000000 -0.07500000 0.07500000 1.0 0.00000000 -0.06250000 0.06250000 1.0 0.00000000 -0.05000000 0.05000000 1.0 0.00000000 -0.03750000 0.03750000 1.0 0.00000000 -0.02500000 0.02500000 1.0 0.00000000 -0.01250000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0