! Pwscf input file created with ciftopw.py ! Compound: Be(BC)2 &control calculation = 'bands' prefix = 'BexBCx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8680683266594205 celldm(2) = 1.1553940308303394 celldm(3) = 1.3071676064081417 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 0.00000000 1.0 0.02941176 -0.00000000 0.00000000 1.0 0.04411765 -0.00000000 0.00000000 1.0 0.05882353 -0.00000000 0.00000000 1.0 0.07352941 -0.00000000 0.00000000 1.0 0.08823529 -0.00000000 0.00000000 1.0 0.10294118 -0.00000000 0.00000000 1.0 0.11764706 -0.00000000 0.00000000 1.0 0.13235294 0.00000000 0.00000000 1.0 0.14705882 -0.00000000 0.00000000 1.0 0.16176471 0.00000000 0.00000000 1.0 0.17647059 -0.00000000 0.00000000 1.0 0.19117647 -0.00000000 0.00000000 1.0 0.20588235 -0.00000000 0.00000000 1.0 0.22058824 0.00000000 0.00000000 1.0 0.23529412 -0.00000000 0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27941176 -0.00000000 0.00000000 1.0 0.29411765 -0.00000000 0.00000000 1.0 0.30882353 0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.33823529 -0.00000000 0.00000000 1.0 0.35294118 -0.00000000 0.00000000 1.0 0.36764706 -0.00000000 0.00000000 1.0 0.38235294 -0.00000000 0.00000000 1.0 0.39705882 -0.00000000 0.00000000 1.0 0.41176471 -0.00000000 0.00000000 1.0 0.42647059 -0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45588235 -0.00000000 0.00000000 1.0 0.47058824 -0.00000000 0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.01724138 0.00000000 1.0 0.50000000 0.03448276 0.00000000 1.0 0.50000000 0.05172414 0.00000000 1.0 0.50000000 0.06896552 0.00000000 1.0 0.50000000 0.08620690 0.00000000 1.0 0.50000000 0.10344828 0.00000000 1.0 0.50000000 0.12068966 0.00000000 1.0 0.50000000 0.13793103 0.00000000 1.0 0.50000000 0.15517241 0.00000000 1.0 0.50000000 0.17241379 0.00000000 1.0 0.50000000 0.18965517 0.00000000 1.0 0.50000000 0.20689655 0.00000000 1.0 0.50000000 0.22413793 0.00000000 1.0 0.50000000 0.24137931 0.00000000 1.0 0.50000000 0.25862069 0.00000000 1.0 0.50000000 0.27586207 0.00000000 1.0 0.50000000 0.29310345 0.00000000 1.0 0.50000000 0.31034483 0.00000000 1.0 0.50000000 0.32758621 0.00000000 1.0 0.50000000 0.34482759 0.00000000 1.0 0.50000000 0.36206897 0.00000000 1.0 0.50000000 0.37931034 0.00000000 1.0 0.50000000 0.39655172 0.00000000 1.0 0.50000000 0.41379310 0.00000000 1.0 0.50000000 0.43103448 0.00000000 1.0 0.50000000 0.44827586 0.00000000 1.0 0.50000000 0.46551724 0.00000000 1.0 0.50000000 0.48275862 0.00000000 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 0.48275862 0.00000000 1.0 0.00000000 0.46551724 0.00000000 1.0 0.00000000 0.44827586 0.00000000 1.0 0.00000000 0.43103448 0.00000000 1.0 0.00000000 0.41379310 0.00000000 1.0 0.00000000 0.39655172 0.00000000 1.0 0.00000000 0.37931034 0.00000000 1.0 0.00000000 0.36206897 0.00000000 1.0 0.00000000 0.34482759 0.00000000 1.0 0.00000000 0.32758621 0.00000000 1.0 0.00000000 0.31034483 0.00000000 1.0 0.00000000 0.29310345 0.00000000 1.0 0.00000000 0.27586207 0.00000000 1.0 0.00000000 0.25862069 0.00000000 1.0 0.00000000 0.24137931 0.00000000 1.0 0.00000000 0.22413793 0.00000000 1.0 0.00000000 0.20689655 0.00000000 1.0 0.00000000 0.18965517 0.00000000 1.0 0.00000000 0.17241379 0.00000000 1.0 0.00000000 0.15517241 0.00000000 1.0 0.00000000 0.13793103 0.00000000 1.0 0.00000000 0.12068966 0.00000000 1.0 0.00000000 0.10344828 0.00000000 1.0 0.00000000 0.08620690 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 -0.00000000 -0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 -0.00000000 -0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 -0.00000000 -0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.21153846 1.0 -0.00000000 -0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 -0.00000000 0.32692308 1.0 -0.00000000 -0.00000000 0.34615385 1.0 -0.00000000 -0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.44230769 1.0 -0.00000000 -0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 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 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01724138 0.50000000 1.0 0.50000000 0.03448276 0.50000000 1.0 0.50000000 0.05172414 0.50000000 1.0 0.50000000 0.06896552 0.50000000 1.0 0.50000000 0.08620690 0.50000000 1.0 0.50000000 0.10344828 0.50000000 1.0 0.50000000 0.12068966 0.50000000 1.0 0.50000000 0.13793103 0.50000000 1.0 0.50000000 0.15517241 0.50000000 1.0 0.50000000 0.17241379 0.50000000 1.0 0.50000000 0.18965517 0.50000000 1.0 0.50000000 0.20689655 0.50000000 1.0 0.50000000 0.22413793 0.50000000 1.0 0.50000000 0.24137931 0.50000000 1.0 0.50000000 0.25862069 0.50000000 1.0 0.50000000 0.27586207 0.50000000 1.0 0.50000000 0.29310345 0.50000000 1.0 0.50000000 0.31034483 0.50000000 1.0 0.50000000 0.32758621 0.50000000 1.0 0.50000000 0.34482759 0.50000000 1.0 0.50000000 0.36206897 0.50000000 1.0 0.50000000 0.37931034 0.50000000 1.0 0.50000000 0.39655172 0.50000000 1.0 0.50000000 0.41379310 0.50000000 1.0 0.50000000 0.43103448 0.50000000 1.0 0.50000000 0.44827586 0.50000000 1.0 0.50000000 0.46551724 0.50000000 1.0 0.50000000 0.48275862 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48529412 0.50000000 0.50000000 1.0 0.47058824 0.50000000 0.50000000 1.0 0.45588235 0.50000000 0.50000000 1.0 0.44117647 0.50000000 0.50000000 1.0 0.42647059 0.50000000 0.50000000 1.0 0.41176471 0.50000000 0.50000000 1.0 0.39705882 0.50000000 0.50000000 1.0 0.38235294 0.50000000 0.50000000 1.0 0.36764706 0.50000000 0.50000000 1.0 0.35294118 0.50000000 0.50000000 1.0 0.33823529 0.50000000 0.50000000 1.0 0.32352941 0.50000000 0.50000000 1.0 0.30882353 0.50000000 0.50000000 1.0 0.29411765 0.50000000 0.50000000 1.0 0.27941176 0.50000000 0.50000000 1.0 0.26470588 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23529412 0.50000000 0.50000000 1.0 0.22058824 0.50000000 0.50000000 1.0 0.20588235 0.50000000 0.50000000 1.0 0.19117647 0.50000000 0.50000000 1.0 0.17647059 0.50000000 0.50000000 1.0 0.16176471 0.50000000 0.50000000 1.0 0.14705882 0.50000000 0.50000000 1.0 0.13235294 0.50000000 0.50000000 1.0 0.11764706 0.50000000 0.50000000 1.0 0.10294118 0.50000000 0.50000000 1.0 0.08823529 0.50000000 0.50000000 1.0 0.07352941 0.50000000 0.50000000 1.0 0.05882353 0.50000000 0.50000000 1.0 0.04411765 0.50000000 0.50000000 1.0 0.02941176 0.50000000 0.50000000 1.0 0.01470588 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48275862 0.50000000 1.0 0.00000000 0.46551724 0.50000000 1.0 0.00000000 0.44827586 0.50000000 1.0 0.00000000 0.43103448 0.50000000 1.0 0.00000000 0.41379310 0.50000000 1.0 0.00000000 0.39655172 0.50000000 1.0 0.00000000 0.37931034 0.50000000 1.0 0.00000000 0.36206897 0.50000000 1.0 0.00000000 0.34482759 0.50000000 1.0 0.00000000 0.32758621 0.50000000 1.0 0.00000000 0.31034483 0.50000000 1.0 0.00000000 0.29310345 0.50000000 1.0 0.00000000 0.27586207 0.50000000 1.0 0.00000000 0.25862069 0.50000000 1.0 0.00000000 0.24137931 0.50000000 1.0 0.00000000 0.22413793 0.50000000 1.0 0.00000000 0.20689655 0.50000000 1.0 0.00000000 0.18965517 0.50000000 1.0 0.00000000 0.17241379 0.50000000 1.0 0.00000000 0.15517241 0.50000000 1.0 0.00000000 0.13793103 0.50000000 1.0 0.00000000 0.12068966 0.50000000 1.0 0.00000000 0.10344828 0.50000000 1.0 0.00000000 0.08620690 0.50000000 1.0 0.00000000 0.06896552 0.50000000 1.0 0.00000000 0.05172414 0.50000000 1.0 0.00000000 0.03448276 0.50000000 1.0 0.00000000 0.01724138 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01923077 1.0 0.00000000 0.50000000 0.03846154 1.0 -0.00000000 0.50000000 0.05769231 1.0 0.00000000 0.50000000 0.07692308 1.0 0.00000000 0.50000000 0.09615385 1.0 -0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.13461538 1.0 0.00000000 0.50000000 0.15384615 1.0 -0.00000000 0.50000000 0.17307692 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.21153846 1.0 -0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.28846154 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.32692308 1.0 -0.00000000 0.50000000 0.34615385 1.0 -0.00000000 0.50000000 0.36538462 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.40384615 1.0 0.00000000 0.50000000 0.42307692 1.0 -0.00000000 0.50000000 0.44230769 1.0 -0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.48076923 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.48076923 1.0 0.50000000 -0.00000000 0.46153846 1.0 0.50000000 -0.00000000 0.44230769 1.0 0.50000000 -0.00000000 0.42307692 1.0 0.50000000 -0.00000000 0.40384615 1.0 0.50000000 -0.00000000 0.38461538 1.0 0.50000000 -0.00000000 0.36538462 1.0 0.50000000 -0.00000000 0.34615385 1.0 0.50000000 -0.00000000 0.32692308 1.0 0.50000000 -0.00000000 0.30769231 1.0 0.50000000 -0.00000000 0.28846154 1.0 0.50000000 -0.00000000 0.26923077 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.23076923 1.0 0.50000000 -0.00000000 0.21153846 1.0 0.50000000 -0.00000000 0.19230769 1.0 0.50000000 -0.00000000 0.17307692 1.0 0.50000000 -0.00000000 0.15384615 1.0 0.50000000 -0.00000000 0.13461538 1.0 0.50000000 -0.00000000 0.11538462 1.0 0.50000000 -0.00000000 0.09615385 1.0 0.50000000 -0.00000000 0.07692308 1.0 0.50000000 -0.00000000 0.05769231 1.0 0.50000000 -0.00000000 0.03846154 1.0 0.50000000 -0.00000000 0.01923077 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01923077 1.0 0.50000000 0.50000000 0.03846154 1.0 0.50000000 0.50000000 0.05769231 1.0 0.50000000 0.50000000 0.07692308 1.0 0.50000000 0.50000000 0.09615385 1.0 0.50000000 0.50000000 0.11538462 1.0 0.50000000 0.50000000 0.13461538 1.0 0.50000000 0.50000000 0.15384615 1.0 0.50000000 0.50000000 0.17307692 1.0 0.50000000 0.50000000 0.19230769 1.0 0.50000000 0.50000000 0.21153846 1.0 0.50000000 0.50000000 0.23076923 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26923077 1.0 0.50000000 0.50000000 0.28846154 1.0 0.50000000 0.50000000 0.30769231 1.0 0.50000000 0.50000000 0.32692308 1.0 0.50000000 0.50000000 0.34615385 1.0 0.50000000 0.50000000 0.36538462 1.0 0.50000000 0.50000000 0.38461538 1.0 0.50000000 0.50000000 0.40384615 1.0 0.50000000 0.50000000 0.42307692 1.0 0.50000000 0.50000000 0.44230769 1.0 0.50000000 0.50000000 0.46153846 1.0 0.50000000 0.50000000 0.48076923 1.0 0.50000000 0.50000000 0.50000000 1.0