! Pwscf input file created with ciftopw.py ! Compound: Zr3(MnGa3)2 &control calculation = 'bands' prefix = 'Zr3xMnGa3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2687710242260000 celldm(2) = 1.4291497975708503 celldm(3) = 1.6128082443871916 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 -0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02380952 0.00000000 1.0 0.50000000 0.04761905 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.09523810 0.00000000 1.0 0.50000000 0.11904762 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.19047619 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.23809524 0.00000000 1.0 0.50000000 0.26190476 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.30952381 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.38095238 0.00000000 1.0 0.50000000 0.40476190 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.45238095 0.00000000 1.0 0.50000000 0.47619048 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47619048 0.00000000 1.0 0.00000000 0.45238095 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.40476190 0.00000000 1.0 0.00000000 0.38095238 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.30952381 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.26190476 0.00000000 1.0 0.00000000 0.23809524 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.19047619 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.11904762 0.00000000 1.0 0.00000000 0.09523810 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.04761905 0.00000000 1.0 0.00000000 0.02380952 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 -0.00000000 0.30555556 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 -0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 -0.00000000 0.50000000 1.0 0.05172414 -0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02380952 0.50000000 1.0 0.50000000 0.04761905 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.09523810 0.50000000 1.0 0.50000000 0.11904762 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.19047619 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.23809524 0.50000000 1.0 0.50000000 0.26190476 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.30952381 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.38095238 0.50000000 1.0 0.50000000 0.40476190 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.45238095 0.50000000 1.0 0.50000000 0.47619048 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47619048 0.50000000 1.0 0.00000000 0.45238095 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.40476190 0.50000000 1.0 0.00000000 0.38095238 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.30952381 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.26190476 0.50000000 1.0 0.00000000 0.23809524 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.19047619 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.11904762 0.50000000 1.0 0.00000000 0.09523810 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.04761905 0.50000000 1.0 0.00000000 0.02380952 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02777778 1.0 0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19444444 1.0 0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.30555556 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36111111 1.0 0.00000000 0.50000000 0.38888889 1.0 -0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 -0.00000000 0.08333333 1.0 0.50000000 -0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.50000000 1.0