! Pwscf input file created with ciftopw.py ! Compound: Zn(AuF4)2 &control calculation = 'bands' prefix = 'ZnxAuF4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4275080073020003 celldm(2) = 0.9943820224719102 celldm(3) = 1.9628488582819861 celldm(4) = 0.3298554148588529 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 424.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 218 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01730707 0.51126888 1.0 0.00000000 0.03461413 0.52253775 1.0 0.00000000 0.05192120 0.53380663 1.0 0.00000000 0.06922826 0.54507551 1.0 0.00000000 0.08653533 0.55634439 1.0 0.00000000 0.10384239 0.56761326 1.0 0.00000000 0.12114946 0.57888214 1.0 0.00000000 0.13845653 0.59015102 1.0 0.00000000 0.15576359 0.60141990 1.0 0.00000000 0.17307066 0.61268877 1.0 0.00000000 0.19037772 0.62395765 1.0 0.00000000 0.20768479 0.63522653 1.0 0.00000000 0.22499185 0.64649541 1.0 0.00000000 0.24229892 0.65776428 1.0 0.00000000 0.25960598 0.66903316 1.0 0.00000000 0.27691305 0.68030204 1.0 0.00000000 0.29422012 0.69157092 1.0 0.00000000 0.31152718 0.70283979 1.0 0.00000000 0.32883425 0.71410867 1.0 0.00000000 0.34614131 0.72537755 1.0 0.00000000 0.36344838 0.73664643 1.0 0.00000000 0.38075544 0.74791530 1.0 0.00000000 0.39806251 0.75918418 1.0 0.00000000 0.41536958 0.77045306 1.0 0.00000000 0.43267664 0.78172193 1.0 0.00000000 0.44998371 0.79299081 1.0 0.00000000 0.46729077 0.80425969 1.0 0.00000000 0.46729077 0.80425969 1.0 0.00000000 0.47026434 0.77659972 1.0 0.00000000 0.47323790 0.74893975 1.0 0.00000000 0.47621147 0.72127977 1.0 0.00000000 0.47918504 0.69361980 1.0 0.00000000 0.48215860 0.66595983 1.0 0.00000000 0.48513217 0.63829986 1.0 0.00000000 0.48810574 0.61063989 1.0 0.00000000 0.49107930 0.58297992 1.0 0.00000000 0.49405287 0.55531994 1.0 0.00000000 0.49702643 0.52765997 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50297357 0.47234003 1.0 0.50000000 0.50594713 0.44468006 1.0 0.50000000 0.50892070 0.41702008 1.0 0.50000000 0.51189426 0.38936011 1.0 0.50000000 0.51486783 0.36170014 1.0 0.50000000 0.51784140 0.33404017 1.0 0.50000000 0.52081496 0.30638020 1.0 0.50000000 0.52378853 0.27872023 1.0 0.50000000 0.52676210 0.25106025 1.0 0.50000000 0.52973566 0.22340028 1.0 0.50000000 0.53270923 0.19574031 1.0 0.50000000 0.53270923 0.19574031 1.0 0.50000000 0.52725769 0.16311693 1.0 0.50000000 0.52180615 0.13049354 1.0 0.50000000 0.51635461 0.09787016 1.0 0.50000000 0.51090308 0.06524677 1.0 0.50000000 0.50545154 0.03262339 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 0.50545154 0.03262339 1.0 0.00000000 0.51090308 0.06524677 1.0 0.00000000 0.51635461 0.09787016 1.0 0.00000000 0.52180615 0.13049354 1.0 0.00000000 0.52725769 0.16311693 1.0 0.00000000 0.53270923 0.19574031 1.0 0.50000000 0.46729077 0.80425969 1.0 0.50000000 0.44998371 0.79299081 1.0 0.50000000 0.43267664 0.78172193 1.0 0.50000000 0.41536958 0.77045306 1.0 0.50000000 0.39806251 0.75918418 1.0 0.50000000 0.38075544 0.74791530 1.0 0.50000000 0.36344838 0.73664643 1.0 0.50000000 0.34614131 0.72537755 1.0 0.50000000 0.32883425 0.71410867 1.0 0.50000000 0.31152718 0.70283979 1.0 0.50000000 0.29422012 0.69157092 1.0 0.50000000 0.27691305 0.68030204 1.0 0.50000000 0.25960598 0.66903316 1.0 0.50000000 0.24229892 0.65776428 1.0 0.50000000 0.22499185 0.64649541 1.0 0.50000000 0.20768479 0.63522653 1.0 0.50000000 0.19037772 0.62395765 1.0 0.50000000 0.17307066 0.61268877 1.0 0.50000000 0.15576359 0.60141990 1.0 0.50000000 0.13845653 0.59015102 1.0 0.50000000 0.12114946 0.57888214 1.0 0.50000000 0.10384239 0.56761326 1.0 0.50000000 0.08653533 0.55634439 1.0 0.50000000 0.06922826 0.54507551 1.0 0.50000000 0.05192120 0.53380663 1.0 0.50000000 0.03461413 0.52253775 1.0 0.50000000 0.01730707 0.51126888 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.00000000 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