! Pwscf input file created with ciftopw.py ! Compound: HgI2 &control calculation = 'bands' prefix = 'HgI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2373155860510003 celldm(2) = 1.0000000000000000 celldm(3) = 2.8261069052534982 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01351351 0.00000000 1.0 0.00000000 0.02702703 0.00000000 1.0 0.00000000 0.04054054 0.00000000 1.0 0.00000000 0.05405405 0.00000000 1.0 0.00000000 0.06756757 0.00000000 1.0 0.00000000 0.08108108 0.00000000 1.0 0.00000000 0.09459459 0.00000000 1.0 0.00000000 0.10810811 0.00000000 1.0 0.00000000 0.12162162 0.00000000 1.0 0.00000000 0.13513514 0.00000000 1.0 0.00000000 0.14864865 0.00000000 1.0 0.00000000 0.16216216 0.00000000 1.0 0.00000000 0.17567568 0.00000000 1.0 0.00000000 0.18918919 0.00000000 1.0 0.00000000 0.20270270 0.00000000 1.0 0.00000000 0.21621622 0.00000000 1.0 0.00000000 0.22972973 0.00000000 1.0 0.00000000 0.24324324 0.00000000 1.0 0.00000000 0.25675676 0.00000000 1.0 0.00000000 0.27027027 0.00000000 1.0 0.00000000 0.28378378 0.00000000 1.0 0.00000000 0.29729730 0.00000000 1.0 0.00000000 0.31081081 0.00000000 1.0 0.00000000 0.32432432 0.00000000 1.0 0.00000000 0.33783784 0.00000000 1.0 0.00000000 0.35135135 0.00000000 1.0 0.00000000 0.36486486 0.00000000 1.0 0.00000000 0.37837838 0.00000000 1.0 0.00000000 0.39189189 0.00000000 1.0 0.00000000 0.40540541 0.00000000 1.0 0.00000000 0.41891892 0.00000000 1.0 0.00000000 0.43243243 0.00000000 1.0 0.00000000 0.44594595 0.00000000 1.0 0.00000000 0.45945946 0.00000000 1.0 0.00000000 0.47297297 0.00000000 1.0 0.00000000 0.48648649 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01351351 0.50000000 0.00000000 1.0 0.02702703 0.50000000 0.00000000 1.0 0.04054054 0.50000000 0.00000000 1.0 0.05405405 0.50000000 0.00000000 1.0 0.06756757 0.50000000 0.00000000 1.0 0.08108108 0.50000000 0.00000000 1.0 0.09459459 0.50000000 0.00000000 1.0 0.10810811 0.50000000 0.00000000 1.0 0.12162162 0.50000000 0.00000000 1.0 0.13513514 0.50000000 0.00000000 1.0 0.14864865 0.50000000 0.00000000 1.0 0.16216216 0.50000000 0.00000000 1.0 0.17567568 0.50000000 0.00000000 1.0 0.18918919 0.50000000 0.00000000 1.0 0.20270270 0.50000000 0.00000000 1.0 0.21621622 0.50000000 0.00000000 1.0 0.22972973 0.50000000 0.00000000 1.0 0.24324324 0.50000000 0.00000000 1.0 0.25675676 0.50000000 0.00000000 1.0 0.27027027 0.50000000 0.00000000 1.0 0.28378378 0.50000000 0.00000000 1.0 0.29729730 0.50000000 0.00000000 1.0 0.31081081 0.50000000 0.00000000 1.0 0.32432432 0.50000000 0.00000000 1.0 0.33783784 0.50000000 0.00000000 1.0 0.35135135 0.50000000 0.00000000 1.0 0.36486486 0.50000000 0.00000000 1.0 0.37837838 0.50000000 0.00000000 1.0 0.39189189 0.50000000 0.00000000 1.0 0.40540541 0.50000000 0.00000000 1.0 0.41891892 0.50000000 0.00000000 1.0 0.43243243 0.50000000 0.00000000 1.0 0.44594595 0.50000000 0.00000000 1.0 0.45945946 0.50000000 0.00000000 1.0 0.47297297 0.50000000 0.00000000 1.0 0.48648649 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49019608 0.49019608 0.00000000 1.0 0.48039216 0.48039216 0.00000000 1.0 0.47058824 0.47058824 0.00000000 1.0 0.46078431 0.46078431 0.00000000 1.0 0.45098039 0.45098039 0.00000000 1.0 0.44117647 0.44117647 0.00000000 1.0 0.43137255 0.43137255 0.00000000 1.0 0.42156863 0.42156863 0.00000000 1.0 0.41176471 0.41176471 0.00000000 1.0 0.40196078 0.40196078 0.00000000 1.0 0.39215686 0.39215686 0.00000000 1.0 0.38235294 0.38235294 0.00000000 1.0 0.37254902 0.37254902 0.00000000 1.0 0.36274510 0.36274510 0.00000000 1.0 0.35294118 0.35294118 0.00000000 1.0 0.34313725 0.34313725 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.32352941 0.32352941 0.00000000 1.0 0.31372549 0.31372549 0.00000000 1.0 0.30392157 0.30392157 0.00000000 1.0 0.29411765 0.29411765 0.00000000 1.0 0.28431373 0.28431373 0.00000000 1.0 0.27450980 0.27450980 0.00000000 1.0 0.26470588 0.26470588 0.00000000 1.0 0.25490196 0.25490196 0.00000000 1.0 0.24509804 0.24509804 0.00000000 1.0 0.23529412 0.23529412 0.00000000 1.0 0.22549020 0.22549020 0.00000000 1.0 0.21568627 0.21568627 0.00000000 1.0 0.20588235 0.20588235 0.00000000 1.0 0.19607843 0.19607843 0.00000000 1.0 0.18627451 0.18627451 0.00000000 1.0 0.17647059 0.17647059 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.15686275 0.15686275 0.00000000 1.0 0.14705882 0.14705882 0.00000000 1.0 0.13725490 0.13725490 0.00000000 1.0 0.12745098 0.12745098 0.00000000 1.0 0.11764706 0.11764706 0.00000000 1.0 0.10784314 0.10784314 0.00000000 1.0 0.09803922 0.09803922 0.00000000 1.0 0.08823529 0.08823529 0.00000000 1.0 0.07843137 0.07843137 0.00000000 1.0 0.06862745 0.06862745 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.04901961 0.04901961 0.00000000 1.0 0.03921569 0.03921569 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.01960784 0.01960784 0.00000000 1.0 0.00980392 0.00980392 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 -0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.30769231 1.0 -0.00000000 0.00000000 0.34615385 1.0 0.00000000 -0.00000000 0.38461538 1.0 -0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01351351 0.50000000 1.0 0.00000000 0.02702703 0.50000000 1.0 0.00000000 0.04054054 0.50000000 1.0 0.00000000 0.05405405 0.50000000 1.0 0.00000000 0.06756757 0.50000000 1.0 0.00000000 0.08108108 0.50000000 1.0 0.00000000 0.09459459 0.50000000 1.0 0.00000000 0.10810811 0.50000000 1.0 0.00000000 0.12162162 0.50000000 1.0 0.00000000 0.13513514 0.50000000 1.0 0.00000000 0.14864865 0.50000000 1.0 0.00000000 0.16216216 0.50000000 1.0 0.00000000 0.17567568 0.50000000 1.0 0.00000000 0.18918919 0.50000000 1.0 0.00000000 0.20270270 0.50000000 1.0 0.00000000 0.21621622 0.50000000 1.0 0.00000000 0.22972973 0.50000000 1.0 0.00000000 0.24324324 0.50000000 1.0 0.00000000 0.25675676 0.50000000 1.0 0.00000000 0.27027027 0.50000000 1.0 0.00000000 0.28378378 0.50000000 1.0 0.00000000 0.29729730 0.50000000 1.0 0.00000000 0.31081081 0.50000000 1.0 0.00000000 0.32432432 0.50000000 1.0 0.00000000 0.33783784 0.50000000 1.0 0.00000000 0.35135135 0.50000000 1.0 0.00000000 0.36486486 0.50000000 1.0 0.00000000 0.37837838 0.50000000 1.0 0.00000000 0.39189189 0.50000000 1.0 0.00000000 0.40540541 0.50000000 1.0 0.00000000 0.41891892 0.50000000 1.0 0.00000000 0.43243243 0.50000000 1.0 0.00000000 0.44594595 0.50000000 1.0 0.00000000 0.45945946 0.50000000 1.0 0.00000000 0.47297297 0.50000000 1.0 0.00000000 0.48648649 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01351351 0.50000000 0.50000000 1.0 0.02702703 0.50000000 0.50000000 1.0 0.04054054 0.50000000 0.50000000 1.0 0.05405405 0.50000000 0.50000000 1.0 0.06756757 0.50000000 0.50000000 1.0 0.08108108 0.50000000 0.50000000 1.0 0.09459459 0.50000000 0.50000000 1.0 0.10810811 0.50000000 0.50000000 1.0 0.12162162 0.50000000 0.50000000 1.0 0.13513514 0.50000000 0.50000000 1.0 0.14864865 0.50000000 0.50000000 1.0 0.16216216 0.50000000 0.50000000 1.0 0.17567568 0.50000000 0.50000000 1.0 0.18918919 0.50000000 0.50000000 1.0 0.20270270 0.50000000 0.50000000 1.0 0.21621622 0.50000000 0.50000000 1.0 0.22972973 0.50000000 0.50000000 1.0 0.24324324 0.50000000 0.50000000 1.0 0.25675676 0.50000000 0.50000000 1.0 0.27027027 0.50000000 0.50000000 1.0 0.28378378 0.50000000 0.50000000 1.0 0.29729730 0.50000000 0.50000000 1.0 0.31081081 0.50000000 0.50000000 1.0 0.32432432 0.50000000 0.50000000 1.0 0.33783784 0.50000000 0.50000000 1.0 0.35135135 0.50000000 0.50000000 1.0 0.36486486 0.50000000 0.50000000 1.0 0.37837838 0.50000000 0.50000000 1.0 0.39189189 0.50000000 0.50000000 1.0 0.40540541 0.50000000 0.50000000 1.0 0.41891892 0.50000000 0.50000000 1.0 0.43243243 0.50000000 0.50000000 1.0 0.44594595 0.50000000 0.50000000 1.0 0.45945946 0.50000000 0.50000000 1.0 0.47297297 0.50000000 0.50000000 1.0 0.48648649 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49019608 0.49019608 0.50000000 1.0 0.48039216 0.48039216 0.50000000 1.0 0.47058824 0.47058824 0.50000000 1.0 0.46078431 0.46078431 0.50000000 1.0 0.45098039 0.45098039 0.50000000 1.0 0.44117647 0.44117647 0.50000000 1.0 0.43137255 0.43137255 0.50000000 1.0 0.42156863 0.42156863 0.50000000 1.0 0.41176471 0.41176471 0.50000000 1.0 0.40196078 0.40196078 0.50000000 1.0 0.39215686 0.39215686 0.50000000 1.0 0.38235294 0.38235294 0.50000000 1.0 0.37254902 0.37254902 0.50000000 1.0 0.36274510 0.36274510 0.50000000 1.0 0.35294118 0.35294118 0.50000000 1.0 0.34313725 0.34313725 0.50000000 1.0 0.33333333 0.33333333 0.50000000 1.0 0.32352941 0.32352941 0.50000000 1.0 0.31372549 0.31372549 0.50000000 1.0 0.30392157 0.30392157 0.50000000 1.0 0.29411765 0.29411765 0.50000000 1.0 0.28431373 0.28431373 0.50000000 1.0 0.27450980 0.27450980 0.50000000 1.0 0.26470588 0.26470588 0.50000000 1.0 0.25490196 0.25490196 0.50000000 1.0 0.24509804 0.24509804 0.50000000 1.0 0.23529412 0.23529412 0.50000000 1.0 0.22549020 0.22549020 0.50000000 1.0 0.21568627 0.21568627 0.50000000 1.0 0.20588235 0.20588235 0.50000000 1.0 0.19607843 0.19607843 0.50000000 1.0 0.18627451 0.18627451 0.50000000 1.0 0.17647059 0.17647059 0.50000000 1.0 0.16666667 0.16666667 0.50000000 1.0 0.15686275 0.15686275 0.50000000 1.0 0.14705882 0.14705882 0.50000000 1.0 0.13725490 0.13725490 0.50000000 1.0 0.12745098 0.12745098 0.50000000 1.0 0.11764706 0.11764706 0.50000000 1.0 0.10784314 0.10784314 0.50000000 1.0 0.09803922 0.09803922 0.50000000 1.0 0.08823529 0.08823529 0.50000000 1.0 0.07843137 0.07843137 0.50000000 1.0 0.06862745 0.06862745 0.50000000 1.0 0.05882353 0.05882353 0.50000000 1.0 0.04901961 0.04901961 0.50000000 1.0 0.03921569 0.03921569 0.50000000 1.0 0.02941176 0.02941176 0.50000000 1.0 0.01960784 0.01960784 0.50000000 1.0 0.00980392 0.00980392 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.07692308 1.0 0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.30769231 1.0 -0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.38461538 1.0 -0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03846154 1.0 0.50000000 0.50000000 0.07692308 1.0 0.50000000 0.50000000 0.11538462 1.0 0.50000000 0.50000000 0.15384615 1.0 0.50000000 0.50000000 0.19230769 1.0 0.50000000 0.50000000 0.23076923 1.0 0.50000000 0.50000000 0.26923077 1.0 0.50000000 0.50000000 0.30769231 1.0 0.50000000 0.50000000 0.34615385 1.0 0.50000000 0.50000000 0.38461538 1.0 0.50000000 0.50000000 0.42307692 1.0 0.50000000 0.50000000 0.46153846 1.0 0.50000000 0.50000000 0.50000000 1.0