! Pwscf input file created with ciftopw.py ! Compound: Cr5Si3 &control calculation = 'bands' prefix = 'Cr5Si3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0127324703246554 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1133150337889490 celldm(5) = -0.1133150337889490 celldm(6) = -0.7733699324221015 nat = 16 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48571429 0.48571429 0.48571429 1.0 -0.47142857 0.47142857 0.47142857 1.0 -0.45714286 0.45714286 0.45714286 1.0 -0.44285714 0.44285714 0.44285714 1.0 -0.42857143 0.42857143 0.42857143 1.0 -0.41428571 0.41428571 0.41428571 1.0 -0.40000000 0.40000000 0.40000000 1.0 -0.38571429 0.38571429 0.38571429 1.0 -0.37142857 0.37142857 0.37142857 1.0 -0.35714286 0.35714286 0.35714286 1.0 -0.34285714 0.34285714 0.34285714 1.0 -0.32857143 0.32857143 0.32857143 1.0 -0.31428571 0.31428571 0.31428571 1.0 -0.30000000 0.30000000 0.30000000 1.0 -0.28571429 0.28571429 0.28571429 1.0 -0.27142857 0.27142857 0.27142857 1.0 -0.25714286 0.25714286 0.25714286 1.0 -0.24285714 0.24285714 0.24285714 1.0 -0.22857143 0.22857143 0.22857143 1.0 -0.21428571 0.21428571 0.21428571 1.0 -0.20000000 0.20000000 0.20000000 1.0 -0.18571429 0.18571429 0.18571429 1.0 -0.17142857 0.17142857 0.17142857 1.0 -0.15714286 0.15714286 0.15714286 1.0 -0.14285714 0.14285714 0.14285714 1.0 -0.12857143 0.12857143 0.12857143 1.0 -0.11428571 0.11428571 0.11428571 1.0 -0.10000000 0.10000000 0.10000000 1.0 -0.08571429 0.08571429 0.08571429 1.0 -0.07142857 0.07142857 0.07142857 1.0 -0.05714286 0.05714286 0.05714286 1.0 -0.04285714 0.04285714 0.04285714 1.0 -0.02857143 0.02857143 0.02857143 1.0 -0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00729996 0.00729996 -0.00729996 1.0 0.01459991 0.01459991 -0.01459991 1.0 0.02189987 0.02189987 -0.02189987 1.0 0.02919983 0.02919983 -0.02919983 1.0 0.03649978 0.03649978 -0.03649978 1.0 0.04379974 0.04379974 -0.04379974 1.0 0.05109970 0.05109970 -0.05109970 1.0 0.05839965 0.05839965 -0.05839965 1.0 0.06569961 0.06569961 -0.06569961 1.0 0.07299957 0.07299957 -0.07299957 1.0 0.08029952 0.08029952 -0.08029952 1.0 0.08759948 0.08759948 -0.08759948 1.0 0.09489944 0.09489944 -0.09489944 1.0 0.10219939 0.10219939 -0.10219939 1.0 0.10949935 0.10949935 -0.10949935 1.0 0.11679931 0.11679931 -0.11679931 1.0 0.12409926 0.12409926 -0.12409926 1.0 0.13139922 0.13139922 -0.13139922 1.0 0.13869918 0.13869918 -0.13869918 1.0 0.14599913 0.14599913 -0.14599913 1.0 0.15329909 0.15329909 -0.15329909 1.0 0.16059905 0.16059905 -0.16059905 1.0 0.16789900 0.16789900 -0.16789900 1.0 0.17519896 0.17519896 -0.17519896 1.0 0.18249892 0.18249892 -0.18249892 1.0 0.18979887 0.18979887 -0.18979887 1.0 0.19709883 0.19709883 -0.19709883 1.0 0.20439879 0.20439879 -0.20439879 1.0 0.21169874 0.21169874 -0.21169874 1.0 0.21899870 0.21899870 -0.21899870 1.0 0.22629866 0.22629866 -0.22629866 1.0 0.23359861 0.23359861 -0.23359861 1.0 0.24089857 0.24089857 -0.24089857 1.0 0.24819853 0.24819853 -0.24819853 1.0 0.25549848 0.25549848 -0.25549848 1.0 0.26279844 0.26279844 -0.26279844 1.0 0.27009840 0.27009840 -0.27009840 1.0 0.27739835 0.27739835 -0.27739835 1.0 0.28469831 0.28469831 -0.28469831 1.0 0.29199827 0.29199827 -0.29199827 1.0 0.29929822 0.29929822 -0.29929822 1.0 0.30659818 0.30659818 -0.30659818 1.0 0.31389814 0.31389814 -0.31389814 1.0 0.31389814 0.31389814 -0.31389814 1.0 0.31144052 0.31144052 -0.29220975 1.0 0.30898290 0.30898290 -0.27052136 1.0 0.30652527 0.30652527 -0.24883297 1.0 0.30406765 0.30406765 -0.22714458 1.0 0.30161003 0.30161003 -0.20545619 1.0 0.29915241 0.29915241 -0.18376780 1.0 0.29669479 0.29669479 -0.16207941 1.0 0.29423717 0.29423717 -0.14039102 1.0 0.29177955 0.29177955 -0.11870263 1.0 0.28932193 0.28932193 -0.09701424 1.0 0.28686431 0.28686431 -0.07532585 1.0 0.28440669 0.28440669 -0.05363746 1.0 0.28194907 0.28194907 -0.03194907 1.0 0.27949145 0.27949145 -0.01026068 1.0 0.27703383 0.27703383 0.01142771 1.0 0.27457621 0.27457621 0.03311610 1.0 0.27211859 0.27211859 0.05480449 1.0 0.26966097 0.26966097 0.07649288 1.0 0.26720334 0.26720334 0.09818127 1.0 0.26474572 0.26474572 0.11986966 1.0 0.26228810 0.26228810 0.14155805 1.0 0.25983048 0.25983048 0.16324644 1.0 0.25737286 0.25737286 0.18493483 1.0 0.25491524 0.25491524 0.20662322 1.0 0.25245762 0.25245762 0.22831161 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23611111 0.26388889 0.23611111 1.0 0.22222222 0.27777778 0.22222222 1.0 0.20833333 0.29166667 0.20833333 1.0 0.19444444 0.30555556 0.19444444 1.0 0.18055556 0.31944444 0.18055556 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15277778 0.34722222 0.15277778 1.0 0.13888889 0.36111111 0.13888889 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11111111 0.38888889 0.11111111 1.0 0.09722222 0.40277778 0.09722222 1.0 0.08333333 0.41666667 0.08333333 1.0 0.06944444 0.43055556 0.06944444 1.0 0.05555556 0.44444444 0.05555556 1.0 0.04166667 0.45833333 0.04166667 1.0 0.02777778 0.47222222 0.02777778 1.0 0.01388889 0.48611111 0.01388889 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.01569491 0.50930509 0.01569491 1.0 -0.03138981 0.51861019 0.03138981 1.0 -0.04708472 0.52791528 0.04708472 1.0 -0.06277963 0.53722037 0.06277963 1.0 -0.07847453 0.54652547 0.07847453 1.0 -0.09416944 0.55583056 0.09416944 1.0 -0.10986435 0.56513565 0.10986435 1.0 -0.12555925 0.57444075 0.12555925 1.0 -0.14125416 0.58374584 0.14125416 1.0 -0.15694907 0.59305093 0.15694907 1.0 -0.17264398 0.60235602 0.17264398 1.0 -0.18833888 0.61166112 0.18833888 1.0 -0.20403379 0.62096621 0.20403379 1.0 -0.21972870 0.63027130 0.21972870 1.0 -0.23542360 0.63957640 0.23542360 1.0 -0.25111851 0.64888149 0.25111851 1.0 -0.26681342 0.65818658 0.26681342 1.0 -0.28250832 0.66749168 0.28250832 1.0 -0.29820323 0.67679677 0.29820323 1.0 -0.31389814 0.68610186 0.31389814 1.0 -0.31389814 0.68610186 0.31389814 1.0 -0.32105590 0.67894410 0.32105590 1.0 -0.32821366 0.67178634 0.32821366 1.0 -0.33537143 0.66462857 0.33537143 1.0 -0.34252919 0.65747081 0.34252919 1.0 -0.34968696 0.65031304 0.34968696 1.0 -0.35684472 0.64315528 0.35684472 1.0 -0.36400248 0.63599752 0.36400248 1.0 -0.37116025 0.62883975 0.37116025 1.0 -0.37831801 0.62168199 0.37831801 1.0 -0.38547578 0.61452422 0.38547578 1.0 -0.39263354 0.60736646 0.39263354 1.0 -0.39979130 0.60020870 0.39979130 1.0 -0.40694907 0.59305093 0.40694907 1.0 -0.41410683 0.58589317 0.41410683 1.0 -0.42126460 0.57873540 0.42126460 1.0 -0.42842236 0.57157764 0.42842236 1.0 -0.43558012 0.56441988 0.43558012 1.0 -0.44273789 0.55726211 0.44273789 1.0 -0.44989565 0.55010435 0.44989565 1.0 -0.45705342 0.54294658 0.45705342 1.0 -0.46421118 0.53578882 0.46421118 1.0 -0.47136894 0.52863106 0.47136894 1.0 -0.47852671 0.52147329 0.47852671 1.0 -0.48568447 0.51431553 0.48568447 1.0 -0.49284224 0.50715776 0.49284224 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00735294 0.00735294 0.49264706 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02205882 0.02205882 0.47794118 1.0 0.02941176 0.02941176 0.47058824 1.0 0.03676471 0.03676471 0.46323529 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05147059 0.05147059 0.44852941 1.0 0.05882353 0.05882353 0.44117647 1.0 0.06617647 0.06617647 0.43382353 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08088235 0.08088235 0.41911765 1.0 0.08823529 0.08823529 0.41176471 1.0 0.09558824 0.09558824 0.40441176 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11029412 0.11029412 0.38970588 1.0 0.11764706 0.11764706 0.38235294 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13235294 0.13235294 0.36764706 1.0 0.13970588 0.13970588 0.36029412 1.0 0.14705882 0.14705882 0.35294118 1.0 0.15441176 0.15441176 0.34558824 1.0 0.16176471 0.16176471 0.33823529 1.0 0.16911765 0.16911765 0.33088235 1.0 0.17647059 0.17647059 0.32352941 1.0 0.18382353 0.18382353 0.31617647 1.0 0.19117647 0.19117647 0.30882353 1.0 0.19852941 0.19852941 0.30147059 1.0 0.20588235 0.20588235 0.29411765 1.0 0.21323529 0.21323529 0.28676471 1.0 0.22058824 0.22058824 0.27941176 1.0 0.22794118 0.22794118 0.27205882 1.0 0.23529412 0.23529412 0.26470588 1.0 0.24264706 0.24264706 0.25735294 1.0 0.25000000 0.25000000 0.25000000 1.0