! Pwscf input file created with ciftopw.py ! Compound: Al3FeSi2 &control calculation = 'bands' prefix = 'Al3FeSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4536292193290006 celldm(2) = 1.0000000000000000 celldm(3) = 1.5715228510146839 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.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 288 0.00000000 0.00000000 0.00000000 1.0 0.01923077 -0.00000000 0.00000000 1.0 0.03846154 -0.00000000 0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.07692308 -0.00000000 0.00000000 1.0 0.09615385 -0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.13461538 0.00000000 0.00000000 1.0 0.15384615 -0.00000000 0.00000000 1.0 0.17307692 0.00000000 0.00000000 1.0 0.19230769 -0.00000000 0.00000000 1.0 0.21153846 -0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28846154 -0.00000000 0.00000000 1.0 0.30769231 -0.00000000 0.00000000 1.0 0.32692308 -0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.36538462 -0.00000000 0.00000000 1.0 0.38461538 -0.00000000 0.00000000 1.0 0.40384615 -0.00000000 0.00000000 1.0 0.42307692 -0.00000000 0.00000000 1.0 0.44230769 -0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.48076923 -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 0.48076923 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.44230769 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.40384615 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.36538462 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.32692308 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.28846154 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.21153846 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.17307692 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.13461538 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.09615385 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.05769231 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.01923077 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 0.02941176 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 0.00000000 0.50000000 1.0 0.01923077 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05769231 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.09615385 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.13461538 0.00000000 0.50000000 1.0 0.15384615 -0.00000000 0.50000000 1.0 0.17307692 0.00000000 0.50000000 1.0 0.19230769 -0.00000000 0.50000000 1.0 0.21153846 -0.00000000 0.50000000 1.0 0.23076923 -0.00000000 0.50000000 1.0 0.25000000 -0.00000000 0.50000000 1.0 0.26923077 -0.00000000 0.50000000 1.0 0.28846154 -0.00000000 0.50000000 1.0 0.30769231 -0.00000000 0.50000000 1.0 0.32692308 -0.00000000 0.50000000 1.0 0.34615385 -0.00000000 0.50000000 1.0 0.36538462 -0.00000000 0.50000000 1.0 0.38461538 -0.00000000 0.50000000 1.0 0.40384615 -0.00000000 0.50000000 1.0 0.42307692 -0.00000000 0.50000000 1.0 0.44230769 -0.00000000 0.50000000 1.0 0.46153846 -0.00000000 0.50000000 1.0 0.48076923 -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 0.48076923 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.44230769 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.40384615 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.36538462 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.32692308 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.28846154 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.21153846 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.17307692 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.13461538 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.09615385 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.05769231 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.01923077 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 0.02941176 1.0 0.00000000 0.50000000 0.05882353 1.0 -0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.14705882 1.0 -0.00000000 0.50000000 0.17647059 1.0 -0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.23529412 1.0 0.00000000 0.50000000 0.26470588 1.0 0.00000000 0.50000000 0.29411765 1.0 0.00000000 0.50000000 0.32352941 1.0 -0.00000000 0.50000000 0.35294118 1.0 0.00000000 0.50000000 0.38235294 1.0 -0.00000000 0.50000000 0.41176471 1.0 0.00000000 0.50000000 0.44117647 1.0 0.00000000 0.50000000 0.47058824 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47058824 1.0 0.50000000 -0.00000000 0.44117647 1.0 0.50000000 -0.00000000 0.41176471 1.0 0.50000000 -0.00000000 0.38235294 1.0 0.50000000 -0.00000000 0.35294118 1.0 0.50000000 -0.00000000 0.32352941 1.0 0.50000000 -0.00000000 0.29411765 1.0 0.50000000 -0.00000000 0.26470588 1.0 0.50000000 -0.00000000 0.23529412 1.0 0.50000000 -0.00000000 0.20588235 1.0 0.50000000 -0.00000000 0.17647059 1.0 0.50000000 -0.00000000 0.14705882 1.0 0.50000000 -0.00000000 0.11764706 1.0 0.50000000 -0.00000000 0.08823529 1.0 0.50000000 -0.00000000 0.05882353 1.0 0.50000000 -0.00000000 0.02941176 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02941176 1.0 0.50000000 0.50000000 0.05882353 1.0 0.50000000 0.50000000 0.08823529 1.0 0.50000000 0.50000000 0.11764706 1.0 0.50000000 0.50000000 0.14705882 1.0 0.50000000 0.50000000 0.17647059 1.0 0.50000000 0.50000000 0.20588235 1.0 0.50000000 0.50000000 0.23529412 1.0 0.50000000 0.50000000 0.26470588 1.0 0.50000000 0.50000000 0.29411765 1.0 0.50000000 0.50000000 0.32352941 1.0 0.50000000 0.50000000 0.35294118 1.0 0.50000000 0.50000000 0.38235294 1.0 0.50000000 0.50000000 0.41176471 1.0 0.50000000 0.50000000 0.44117647 1.0 0.50000000 0.50000000 0.47058824 1.0 0.50000000 0.50000000 0.50000000 1.0