! Pwscf input file created with ciftopw.py ! Compound: NaZrCuS3 &control calculation = 'bands' prefix = 'NaZrCuS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6207521495281778 celldm(2) = 1.0000000000000002 celldm(3) = 1.4562899858310832 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8475318871801717 nat = 12 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.00575811 0.00575811 0.00000000 1.0 0.01151623 0.01151623 0.00000000 1.0 0.01727434 0.01727434 0.00000000 1.0 0.02303245 0.02303245 0.00000000 1.0 0.02879057 0.02879057 0.00000000 1.0 0.03454868 0.03454868 0.00000000 1.0 0.04030679 0.04030679 0.00000000 1.0 0.04606491 0.04606491 0.00000000 1.0 0.05182302 0.05182302 0.00000000 1.0 0.05758113 0.05758113 0.00000000 1.0 0.06333925 0.06333925 0.00000000 1.0 0.06909736 0.06909736 0.00000000 1.0 0.07485547 0.07485547 0.00000000 1.0 0.08061359 0.08061359 0.00000000 1.0 0.08637170 0.08637170 0.00000000 1.0 0.09212981 0.09212981 0.00000000 1.0 0.09788793 0.09788793 0.00000000 1.0 0.10364604 0.10364604 0.00000000 1.0 0.10940415 0.10940415 0.00000000 1.0 0.11516227 0.11516227 0.00000000 1.0 0.12092038 0.12092038 0.00000000 1.0 0.12667849 0.12667849 0.00000000 1.0 0.13243661 0.13243661 0.00000000 1.0 0.13819472 0.13819472 0.00000000 1.0 0.14395283 0.14395283 0.00000000 1.0 0.14971094 0.14971094 0.00000000 1.0 0.15546906 0.15546906 0.00000000 1.0 0.16122717 0.16122717 0.00000000 1.0 0.16698528 0.16698528 0.00000000 1.0 0.17274340 0.17274340 0.00000000 1.0 0.17850151 0.17850151 0.00000000 1.0 0.18425962 0.18425962 0.00000000 1.0 0.19001774 0.19001774 0.00000000 1.0 0.19577585 0.19577585 0.00000000 1.0 0.20153396 0.20153396 0.00000000 1.0 0.20729208 0.20729208 0.00000000 1.0 0.21305019 0.21305019 0.00000000 1.0 0.21880830 0.21880830 0.00000000 1.0 0.22456642 0.22456642 0.00000000 1.0 0.23032453 0.23032453 0.00000000 1.0 0.23608264 0.23608264 0.00000000 1.0 0.24184076 0.24184076 0.00000000 1.0 0.24759887 0.24759887 0.00000000 1.0 0.25335698 0.25335698 0.00000000 1.0 0.25911510 0.25911510 0.00000000 1.0 0.26487321 0.26487321 0.00000000 1.0 0.27063132 0.27063132 0.00000000 1.0 0.27063132 0.27063132 0.00000000 1.0 0.24981353 0.28827507 0.00000000 1.0 0.22899574 0.30591881 0.00000000 1.0 0.20817794 0.32356256 0.00000000 1.0 0.18736015 0.34120630 0.00000000 1.0 0.16654235 0.35885005 0.00000000 1.0 0.14572456 0.37649379 0.00000000 1.0 0.12490676 0.39413753 0.00000000 1.0 0.10408897 0.41178128 0.00000000 1.0 0.08327118 0.42942502 0.00000000 1.0 0.06245338 0.44706877 0.00000000 1.0 0.04163559 0.46471251 0.00000000 1.0 0.02081779 0.48235626 0.00000000 1.0 0.00000000 0.50000000 0.00000000 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 0.00000000 0.50000000 0.50000000 1.0 0.02081779 0.48235626 0.50000000 1.0 0.04163559 0.46471251 0.50000000 1.0 0.06245338 0.44706877 0.50000000 1.0 0.08327118 0.42942502 0.50000000 1.0 0.10408897 0.41178128 0.50000000 1.0 0.12490676 0.39413753 0.50000000 1.0 0.14572456 0.37649379 0.50000000 1.0 0.16654235 0.35885005 0.50000000 1.0 0.18736015 0.34120630 0.50000000 1.0 0.20817794 0.32356256 0.50000000 1.0 0.22899574 0.30591881 0.50000000 1.0 0.24981353 0.28827507 0.50000000 1.0 0.27063132 0.27063132 0.50000000 1.0 0.27063132 0.27063132 0.50000000 1.0 0.26487321 0.26487321 0.50000000 1.0 0.25911510 0.25911510 0.50000000 1.0 0.25335698 0.25335698 0.50000000 1.0 0.24759887 0.24759887 0.50000000 1.0 0.24184076 0.24184076 0.50000000 1.0 0.23608264 0.23608264 0.50000000 1.0 0.23032453 0.23032453 0.50000000 1.0 0.22456642 0.22456642 0.50000000 1.0 0.21880830 0.21880830 0.50000000 1.0 0.21305019 0.21305019 0.50000000 1.0 0.20729208 0.20729208 0.50000000 1.0 0.20153396 0.20153396 0.50000000 1.0 0.19577585 0.19577585 0.50000000 1.0 0.19001774 0.19001774 0.50000000 1.0 0.18425962 0.18425962 0.50000000 1.0 0.17850151 0.17850151 0.50000000 1.0 0.17274340 0.17274340 0.50000000 1.0 0.16698528 0.16698528 0.50000000 1.0 0.16122717 0.16122717 0.50000000 1.0 0.15546906 0.15546906 0.50000000 1.0 0.14971094 0.14971094 0.50000000 1.0 0.14395283 0.14395283 0.50000000 1.0 0.13819472 0.13819472 0.50000000 1.0 0.13243661 0.13243661 0.50000000 1.0 0.12667849 0.12667849 0.50000000 1.0 0.12092038 0.12092038 0.50000000 1.0 0.11516227 0.11516227 0.50000000 1.0 0.10940415 0.10940415 0.50000000 1.0 0.10364604 0.10364604 0.50000000 1.0 0.09788793 0.09788793 0.50000000 1.0 0.09212981 0.09212981 0.50000000 1.0 0.08637170 0.08637170 0.50000000 1.0 0.08061359 0.08061359 0.50000000 1.0 0.07485547 0.07485547 0.50000000 1.0 0.06909736 0.06909736 0.50000000 1.0 0.06333925 0.06333925 0.50000000 1.0 0.05758113 0.05758113 0.50000000 1.0 0.05182302 0.05182302 0.50000000 1.0 0.04606491 0.04606491 0.50000000 1.0 0.04030679 0.04030679 0.50000000 1.0 0.03454868 0.03454868 0.50000000 1.0 0.02879057 0.02879057 0.50000000 1.0 0.02303245 0.02303245 0.50000000 1.0 0.01727434 0.01727434 0.50000000 1.0 0.01151623 0.01151623 0.50000000 1.0 0.00575811 0.00575811 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.47058824 1.0 0.00000000 -0.00000000 0.44117647 1.0 -0.00000000 -0.00000000 0.41176471 1.0 0.00000000 -0.00000000 0.38235294 1.0 -0.00000000 0.00000000 0.35294118 1.0 -0.00000000 -0.00000000 0.32352941 1.0 0.00000000 -0.00000000 0.29411765 1.0 0.00000000 -0.00000000 0.26470588 1.0 -0.00000000 -0.00000000 0.23529412 1.0 -0.00000000 -0.00000000 0.20588235 1.0 0.00000000 -0.00000000 0.17647059 1.0 -0.00000000 0.00000000 0.14705882 1.0 -0.00000000 0.00000000 0.11764706 1.0 0.00000000 -0.00000000 0.08823529 1.0 0.00000000 -0.00000000 0.05882353 1.0 0.00000000 -0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49426578 0.50573422 0.00000000 1.0 -0.48853157 0.51146843 0.00000000 1.0 -0.48279735 0.51720265 0.00000000 1.0 -0.47706313 0.52293687 0.00000000 1.0 -0.47132892 0.52867108 0.00000000 1.0 -0.46559470 0.53440530 0.00000000 1.0 -0.45986048 0.54013952 0.00000000 1.0 -0.45412626 0.54587374 0.00000000 1.0 -0.44839205 0.55160795 0.00000000 1.0 -0.44265783 0.55734217 0.00000000 1.0 -0.43692361 0.56307639 0.00000000 1.0 -0.43118940 0.56881060 0.00000000 1.0 -0.42545518 0.57454482 0.00000000 1.0 -0.41972096 0.58027904 0.00000000 1.0 -0.41398675 0.58601325 0.00000000 1.0 -0.40825253 0.59174747 0.00000000 1.0 -0.40251831 0.59748169 0.00000000 1.0 -0.39678410 0.60321590 0.00000000 1.0 -0.39104988 0.60895012 0.00000000 1.0 -0.38531566 0.61468434 0.00000000 1.0 -0.37958144 0.62041856 0.00000000 1.0 -0.37384723 0.62615277 0.00000000 1.0 -0.36811301 0.63188699 0.00000000 1.0 -0.36237879 0.63762121 0.00000000 1.0 -0.35664458 0.64335542 0.00000000 1.0 -0.35091036 0.64908964 0.00000000 1.0 -0.34517614 0.65482386 0.00000000 1.0 -0.33944193 0.66055807 0.00000000 1.0 -0.33370771 0.66629229 0.00000000 1.0 -0.32797349 0.67202651 0.00000000 1.0 -0.32223928 0.67776072 0.00000000 1.0 -0.31650506 0.68349494 0.00000000 1.0 -0.31077084 0.68922916 0.00000000 1.0 -0.30503663 0.69496337 0.00000000 1.0 -0.29930241 0.70069759 0.00000000 1.0 -0.29356819 0.70643181 0.00000000 1.0 -0.28783397 0.71216603 0.00000000 1.0 -0.28209976 0.71790024 0.00000000 1.0 -0.27636554 0.72363446 0.00000000 1.0 -0.27063132 0.72936868 0.00000000 1.0 -0.27063132 0.72936868 0.00000000 1.0 -0.27063132 0.72936868 0.02941176 1.0 -0.27063132 0.72936868 0.05882353 1.0 -0.27063132 0.72936868 0.08823529 1.0 -0.27063132 0.72936868 0.11764706 1.0 -0.27063132 0.72936868 0.14705882 1.0 -0.27063132 0.72936868 0.17647059 1.0 -0.27063132 0.72936868 0.20588235 1.0 -0.27063132 0.72936868 0.23529412 1.0 -0.27063132 0.72936868 0.26470588 1.0 -0.27063132 0.72936868 0.29411765 1.0 -0.27063132 0.72936868 0.32352941 1.0 -0.27063132 0.72936868 0.35294118 1.0 -0.27063132 0.72936868 0.38235294 1.0 -0.27063132 0.72936868 0.41176471 1.0 -0.27063132 0.72936868 0.44117647 1.0 -0.27063132 0.72936868 0.47058824 1.0 -0.27063132 0.72936868 0.50000000 1.0 -0.27063132 0.72936868 0.50000000 1.0 -0.27636554 0.72363446 0.50000000 1.0 -0.28209976 0.71790024 0.50000000 1.0 -0.28783397 0.71216603 0.50000000 1.0 -0.29356819 0.70643181 0.50000000 1.0 -0.29930241 0.70069759 0.50000000 1.0 -0.30503663 0.69496337 0.50000000 1.0 -0.31077084 0.68922916 0.50000000 1.0 -0.31650506 0.68349494 0.50000000 1.0 -0.32223928 0.67776072 0.50000000 1.0 -0.32797349 0.67202651 0.50000000 1.0 -0.33370771 0.66629229 0.50000000 1.0 -0.33944193 0.66055807 0.50000000 1.0 -0.34517614 0.65482386 0.50000000 1.0 -0.35091036 0.64908964 0.50000000 1.0 -0.35664458 0.64335542 0.50000000 1.0 -0.36237879 0.63762121 0.50000000 1.0 -0.36811301 0.63188699 0.50000000 1.0 -0.37384723 0.62615277 0.50000000 1.0 -0.37958144 0.62041856 0.50000000 1.0 -0.38531566 0.61468434 0.50000000 1.0 -0.39104988 0.60895012 0.50000000 1.0 -0.39678410 0.60321590 0.50000000 1.0 -0.40251831 0.59748169 0.50000000 1.0 -0.40825253 0.59174747 0.50000000 1.0 -0.41398675 0.58601325 0.50000000 1.0 -0.41972096 0.58027904 0.50000000 1.0 -0.42545518 0.57454482 0.50000000 1.0 -0.43118940 0.56881060 0.50000000 1.0 -0.43692361 0.56307639 0.50000000 1.0 -0.44265783 0.55734217 0.50000000 1.0 -0.44839205 0.55160795 0.50000000 1.0 -0.45412626 0.54587374 0.50000000 1.0 -0.45986048 0.54013952 0.50000000 1.0 -0.46559470 0.53440530 0.50000000 1.0 -0.47132892 0.52867108 0.50000000 1.0 -0.47706313 0.52293687 0.50000000 1.0 -0.48279735 0.51720265 0.50000000 1.0 -0.48853157 0.51146843 0.50000000 1.0 -0.49426578 0.50573422 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47058824 1.0 -0.50000000 0.50000000 0.44117647 1.0 -0.50000000 0.50000000 0.41176471 1.0 -0.50000000 0.50000000 0.38235294 1.0 -0.50000000 0.50000000 0.35294118 1.0 -0.50000000 0.50000000 0.32352941 1.0 -0.50000000 0.50000000 0.29411765 1.0 -0.50000000 0.50000000 0.26470588 1.0 -0.50000000 0.50000000 0.23529412 1.0 -0.50000000 0.50000000 0.20588235 1.0 -0.50000000 0.50000000 0.17647059 1.0 -0.50000000 0.50000000 0.14705882 1.0 -0.50000000 0.50000000 0.11764706 1.0 -0.50000000 0.50000000 0.08823529 1.0 -0.50000000 0.50000000 0.05882353 1.0 -0.50000000 0.50000000 0.02941176 1.0 -0.50000000 0.50000000 0.00000000 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