! Pwscf input file created with ciftopw.py ! Compound: NbCoB2 &control calculation = 'bands' prefix = 'NbCoB2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9091731676029999 celldm(2) = 1.9370003197953312 celldm(3) = 2.6271186440677967 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 0.00000000 1.0 0.01960784 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 0.00000000 1.0 0.04901961 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.06862745 -0.00000000 0.00000000 1.0 0.07843137 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.09803922 0.00000000 0.00000000 1.0 0.10784314 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.12745098 0.00000000 0.00000000 1.0 0.13725490 -0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.15686275 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.18627451 -0.00000000 0.00000000 1.0 0.19607843 0.00000000 0.00000000 1.0 0.20588235 -0.00000000 0.00000000 1.0 0.21568627 0.00000000 0.00000000 1.0 0.22549020 -0.00000000 0.00000000 1.0 0.23529412 0.00000000 0.00000000 1.0 0.24509804 0.00000000 0.00000000 1.0 0.25490196 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27450980 -0.00000000 0.00000000 1.0 0.28431373 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30392157 -0.00000000 0.00000000 1.0 0.31372549 0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34313725 -0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36274510 0.00000000 0.00000000 1.0 0.37254902 -0.00000000 0.00000000 1.0 0.38235294 -0.00000000 0.00000000 1.0 0.39215686 0.00000000 0.00000000 1.0 0.40196078 0.00000000 0.00000000 1.0 0.41176471 -0.00000000 0.00000000 1.0 0.42156863 0.00000000 0.00000000 1.0 0.43137255 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45098039 -0.00000000 0.00000000 1.0 0.46078431 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.48039216 0.00000000 0.00000000 1.0 0.49019608 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01923077 0.00000000 1.0 0.50000000 0.03846154 0.00000000 1.0 0.50000000 0.05769231 0.00000000 1.0 0.50000000 0.07692308 0.00000000 1.0 0.50000000 0.09615385 0.00000000 1.0 0.50000000 0.11538462 0.00000000 1.0 0.50000000 0.13461538 0.00000000 1.0 0.50000000 0.15384615 0.00000000 1.0 0.50000000 0.17307692 0.00000000 1.0 0.50000000 0.19230769 0.00000000 1.0 0.50000000 0.21153846 0.00000000 1.0 0.50000000 0.23076923 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26923077 0.00000000 1.0 0.50000000 0.28846154 0.00000000 1.0 0.50000000 0.30769231 0.00000000 1.0 0.50000000 0.32692308 0.00000000 1.0 0.50000000 0.34615385 0.00000000 1.0 0.50000000 0.36538462 0.00000000 1.0 0.50000000 0.38461538 0.00000000 1.0 0.50000000 0.40384615 0.00000000 1.0 0.50000000 0.42307692 0.00000000 1.0 0.50000000 0.44230769 0.00000000 1.0 0.50000000 0.46153846 0.00000000 1.0 0.50000000 0.48076923 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49019608 0.50000000 0.00000000 1.0 0.48039216 0.50000000 0.00000000 1.0 0.47058824 0.50000000 0.00000000 1.0 0.46078431 0.50000000 0.00000000 1.0 0.45098039 0.50000000 0.00000000 1.0 0.44117647 0.50000000 0.00000000 1.0 0.43137255 0.50000000 0.00000000 1.0 0.42156863 0.50000000 0.00000000 1.0 0.41176471 0.50000000 0.00000000 1.0 0.40196078 0.50000000 0.00000000 1.0 0.39215686 0.50000000 0.00000000 1.0 0.38235294 0.50000000 0.00000000 1.0 0.37254902 0.50000000 0.00000000 1.0 0.36274510 0.50000000 0.00000000 1.0 0.35294118 0.50000000 0.00000000 1.0 0.34313725 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32352941 0.50000000 0.00000000 1.0 0.31372549 0.50000000 0.00000000 1.0 0.30392157 0.50000000 0.00000000 1.0 0.29411765 0.50000000 0.00000000 1.0 0.28431373 0.50000000 0.00000000 1.0 0.27450980 0.50000000 0.00000000 1.0 0.26470588 0.50000000 0.00000000 1.0 0.25490196 0.50000000 0.00000000 1.0 0.24509804 0.50000000 0.00000000 1.0 0.23529412 0.50000000 0.00000000 1.0 0.22549020 0.50000000 0.00000000 1.0 0.21568627 0.50000000 0.00000000 1.0 0.20588235 0.50000000 0.00000000 1.0 0.19607843 0.50000000 0.00000000 1.0 0.18627451 0.50000000 0.00000000 1.0 0.17647059 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15686275 0.50000000 0.00000000 1.0 0.14705882 0.50000000 0.00000000 1.0 0.13725490 0.50000000 0.00000000 1.0 0.12745098 0.50000000 0.00000000 1.0 0.11764706 0.50000000 0.00000000 1.0 0.10784314 0.50000000 0.00000000 1.0 0.09803922 0.50000000 0.00000000 1.0 0.08823529 0.50000000 0.00000000 1.0 0.07843137 0.50000000 0.00000000 1.0 0.06862745 0.50000000 0.00000000 1.0 0.05882353 0.50000000 0.00000000 1.0 0.04901961 0.50000000 0.00000000 1.0 0.03921569 0.50000000 0.00000000 1.0 0.02941176 0.50000000 0.00000000 1.0 0.01960784 0.50000000 0.00000000 1.0 0.00980392 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48076923 0.00000000 1.0 0.00000000 0.46153846 0.00000000 1.0 0.00000000 0.44230769 0.00000000 1.0 0.00000000 0.42307692 0.00000000 1.0 0.00000000 0.40384615 0.00000000 1.0 0.00000000 0.38461538 0.00000000 1.0 0.00000000 0.36538462 0.00000000 1.0 0.00000000 0.34615385 0.00000000 1.0 0.00000000 0.32692308 0.00000000 1.0 0.00000000 0.30769231 0.00000000 1.0 0.00000000 0.28846154 0.00000000 1.0 0.00000000 0.26923077 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23076923 0.00000000 1.0 0.00000000 0.21153846 0.00000000 1.0 0.00000000 0.19230769 0.00000000 1.0 0.00000000 0.17307692 0.00000000 1.0 0.00000000 0.15384615 0.00000000 1.0 0.00000000 0.13461538 0.00000000 1.0 0.00000000 0.11538462 0.00000000 1.0 0.00000000 0.09615385 0.00000000 1.0 0.00000000 0.07692308 0.00000000 1.0 0.00000000 0.05769231 0.00000000 1.0 0.00000000 0.03846154 0.00000000 1.0 0.00000000 0.01923077 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02500000 1.0 0.00000000 -0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 -0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 -0.00000000 -0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00980392 -0.00000000 0.50000000 1.0 0.01960784 -0.00000000 0.50000000 1.0 0.02941176 -0.00000000 0.50000000 1.0 0.03921569 -0.00000000 0.50000000 1.0 0.04901961 -0.00000000 0.50000000 1.0 0.05882353 -0.00000000 0.50000000 1.0 0.06862745 -0.00000000 0.50000000 1.0 0.07843137 -0.00000000 0.50000000 1.0 0.08823529 -0.00000000 0.50000000 1.0 0.09803922 -0.00000000 0.50000000 1.0 0.10784314 -0.00000000 0.50000000 1.0 0.11764706 0.00000000 0.50000000 1.0 0.12745098 0.00000000 0.50000000 1.0 0.13725490 0.00000000 0.50000000 1.0 0.14705882 -0.00000000 0.50000000 1.0 0.15686275 -0.00000000 0.50000000 1.0 0.16666667 -0.00000000 0.50000000 1.0 0.17647059 -0.00000000 0.50000000 1.0 0.18627451 -0.00000000 0.50000000 1.0 0.19607843 -0.00000000 0.50000000 1.0 0.20588235 -0.00000000 0.50000000 1.0 0.21568627 -0.00000000 0.50000000 1.0 0.22549020 -0.00000000 0.50000000 1.0 0.23529412 -0.00000000 0.50000000 1.0 0.24509804 -0.00000000 0.50000000 1.0 0.25490196 -0.00000000 0.50000000 1.0 0.26470588 -0.00000000 0.50000000 1.0 0.27450980 -0.00000000 0.50000000 1.0 0.28431373 0.00000000 0.50000000 1.0 0.29411765 -0.00000000 0.50000000 1.0 0.30392157 -0.00000000 0.50000000 1.0 0.31372549 -0.00000000 0.50000000 1.0 0.32352941 -0.00000000 0.50000000 1.0 0.33333333 -0.00000000 0.50000000 1.0 0.34313725 -0.00000000 0.50000000 1.0 0.35294118 -0.00000000 0.50000000 1.0 0.36274510 -0.00000000 0.50000000 1.0 0.37254902 -0.00000000 0.50000000 1.0 0.38235294 -0.00000000 0.50000000 1.0 0.39215686 -0.00000000 0.50000000 1.0 0.40196078 -0.00000000 0.50000000 1.0 0.41176471 -0.00000000 0.50000000 1.0 0.42156863 -0.00000000 0.50000000 1.0 0.43137255 -0.00000000 0.50000000 1.0 0.44117647 0.00000000 0.50000000 1.0 0.45098039 -0.00000000 0.50000000 1.0 0.46078431 -0.00000000 0.50000000 1.0 0.47058824 -0.00000000 0.50000000 1.0 0.48039216 -0.00000000 0.50000000 1.0 0.49019608 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01923077 0.50000000 1.0 0.50000000 0.03846154 0.50000000 1.0 0.50000000 0.05769231 0.50000000 1.0 0.50000000 0.07692308 0.50000000 1.0 0.50000000 0.09615385 0.50000000 1.0 0.50000000 0.11538462 0.50000000 1.0 0.50000000 0.13461538 0.50000000 1.0 0.50000000 0.15384615 0.50000000 1.0 0.50000000 0.17307692 0.50000000 1.0 0.50000000 0.19230769 0.50000000 1.0 0.50000000 0.21153846 0.50000000 1.0 0.50000000 0.23076923 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26923077 0.50000000 1.0 0.50000000 0.28846154 0.50000000 1.0 0.50000000 0.30769231 0.50000000 1.0 0.50000000 0.32692308 0.50000000 1.0 0.50000000 0.34615385 0.50000000 1.0 0.50000000 0.36538462 0.50000000 1.0 0.50000000 0.38461538 0.50000000 1.0 0.50000000 0.40384615 0.50000000 1.0 0.50000000 0.42307692 0.50000000 1.0 0.50000000 0.44230769 0.50000000 1.0 0.50000000 0.46153846 0.50000000 1.0 0.50000000 0.48076923 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49019608 0.50000000 0.50000000 1.0 0.48039216 0.50000000 0.50000000 1.0 0.47058824 0.50000000 0.50000000 1.0 0.46078431 0.50000000 0.50000000 1.0 0.45098039 0.50000000 0.50000000 1.0 0.44117647 0.50000000 0.50000000 1.0 0.43137255 0.50000000 0.50000000 1.0 0.42156863 0.50000000 0.50000000 1.0 0.41176471 0.50000000 0.50000000 1.0 0.40196078 0.50000000 0.50000000 1.0 0.39215686 0.50000000 0.50000000 1.0 0.38235294 0.50000000 0.50000000 1.0 0.37254902 0.50000000 0.50000000 1.0 0.36274510 0.50000000 0.50000000 1.0 0.35294118 0.50000000 0.50000000 1.0 0.34313725 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.32352941 0.50000000 0.50000000 1.0 0.31372549 0.50000000 0.50000000 1.0 0.30392157 0.50000000 0.50000000 1.0 0.29411765 0.50000000 0.50000000 1.0 0.28431373 0.50000000 0.50000000 1.0 0.27450980 0.50000000 0.50000000 1.0 0.26470588 0.50000000 0.50000000 1.0 0.25490196 0.50000000 0.50000000 1.0 0.24509804 0.50000000 0.50000000 1.0 0.23529412 0.50000000 0.50000000 1.0 0.22549020 0.50000000 0.50000000 1.0 0.21568627 0.50000000 0.50000000 1.0 0.20588235 0.50000000 0.50000000 1.0 0.19607843 0.50000000 0.50000000 1.0 0.18627451 0.50000000 0.50000000 1.0 0.17647059 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15686275 0.50000000 0.50000000 1.0 0.14705882 0.50000000 0.50000000 1.0 0.13725490 0.50000000 0.50000000 1.0 0.12745098 0.50000000 0.50000000 1.0 0.11764706 0.50000000 0.50000000 1.0 0.10784314 0.50000000 0.50000000 1.0 0.09803922 0.50000000 0.50000000 1.0 0.08823529 0.50000000 0.50000000 1.0 0.07843137 0.50000000 0.50000000 1.0 0.06862745 0.50000000 0.50000000 1.0 0.05882353 0.50000000 0.50000000 1.0 0.04901961 0.50000000 0.50000000 1.0 0.03921569 0.50000000 0.50000000 1.0 0.02941176 0.50000000 0.50000000 1.0 0.01960784 0.50000000 0.50000000 1.0 0.00980392 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48076923 0.50000000 1.0 0.00000000 0.46153846 0.50000000 1.0 0.00000000 0.44230769 0.50000000 1.0 0.00000000 0.42307692 0.50000000 1.0 0.00000000 0.40384615 0.50000000 1.0 0.00000000 0.38461538 0.50000000 1.0 0.00000000 0.36538462 0.50000000 1.0 0.00000000 0.34615385 0.50000000 1.0 0.00000000 0.32692308 0.50000000 1.0 0.00000000 0.30769231 0.50000000 1.0 0.00000000 0.28846154 0.50000000 1.0 0.00000000 0.26923077 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23076923 0.50000000 1.0 0.00000000 0.21153846 0.50000000 1.0 0.00000000 0.19230769 0.50000000 1.0 0.00000000 0.17307692 0.50000000 1.0 0.00000000 0.15384615 0.50000000 1.0 0.00000000 0.13461538 0.50000000 1.0 0.00000000 0.11538462 0.50000000 1.0 0.00000000 0.09615385 0.50000000 1.0 0.00000000 0.07692308 0.50000000 1.0 0.00000000 0.05769231 0.50000000 1.0 0.00000000 0.03846154 0.50000000 1.0 0.00000000 0.01923077 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02500000 1.0 0.00000000 0.50000000 0.05000000 1.0 0.00000000 0.50000000 0.07500000 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.15000000 1.0 0.00000000 0.50000000 0.17500000 1.0 0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.22500000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27500000 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.32500000 1.0 0.00000000 0.50000000 0.35000000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.42500000 1.0 -0.00000000 0.50000000 0.45000000 1.0 0.00000000 0.50000000 0.47500000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47500000 1.0 0.50000000 -0.00000000 0.45000000 1.0 0.50000000 -0.00000000 0.42500000 1.0 0.50000000 -0.00000000 0.40000000 1.0 0.50000000 -0.00000000 0.37500000 1.0 0.50000000 -0.00000000 0.35000000 1.0 0.50000000 -0.00000000 0.32500000 1.0 0.50000000 -0.00000000 0.30000000 1.0 0.50000000 -0.00000000 0.27500000 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.22500000 1.0 0.50000000 -0.00000000 0.20000000 1.0 0.50000000 -0.00000000 0.17500000 1.0 0.50000000 -0.00000000 0.15000000 1.0 0.50000000 -0.00000000 0.12500000 1.0 0.50000000 -0.00000000 0.10000000 1.0 0.50000000 -0.00000000 0.07500000 1.0 0.50000000 -0.00000000 0.05000000 1.0 0.50000000 -0.00000000 0.02500000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02500000 1.0 0.50000000 0.50000000 0.05000000 1.0 0.50000000 0.50000000 0.07500000 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.15000000 1.0 0.50000000 0.50000000 0.17500000 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.22500000 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27500000 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.32500000 1.0 0.50000000 0.50000000 0.35000000 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.42500000 1.0 0.50000000 0.50000000 0.45000000 1.0 0.50000000 0.50000000 0.47500000 1.0 0.50000000 0.50000000 0.50000000 1.0