! Pwscf input file created with ciftopw.py ! Compound: ReClO3 &control calculation = 'bands' prefix = 'ReClO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9395037653960010 celldm(2) = 0.6272869254796966 celldm(3) = 1.0165498531305059 celldm(4) = 0.5486312293991975 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 54.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 205 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01752371 0.51558006 1.0 0.00000000 0.03504743 0.53116012 1.0 0.00000000 0.05257114 0.54674018 1.0 0.00000000 0.07009486 0.56232024 1.0 0.00000000 0.08761857 0.57790030 1.0 0.00000000 0.10514229 0.59348036 1.0 0.00000000 0.12266600 0.60906042 1.0 0.00000000 0.14018972 0.62464048 1.0 0.00000000 0.15771343 0.64022054 1.0 0.00000000 0.17523714 0.65580060 1.0 0.00000000 0.19276086 0.67138066 1.0 0.00000000 0.21028457 0.68696072 1.0 0.00000000 0.22780829 0.70254079 1.0 0.00000000 0.24533200 0.71812085 1.0 0.00000000 0.26285572 0.73370091 1.0 0.00000000 0.28037943 0.74928097 1.0 0.00000000 0.29790314 0.76486103 1.0 0.00000000 0.31542686 0.78044109 1.0 0.00000000 0.33295057 0.79602115 1.0 0.00000000 0.35047429 0.81160121 1.0 0.00000000 0.36799800 0.82718127 1.0 0.00000000 0.38552172 0.84276133 1.0 0.00000000 0.40304543 0.85834139 1.0 0.00000000 0.42056915 0.87392145 1.0 0.00000000 0.43809286 0.88950151 1.0 0.00000000 0.45561657 0.90508157 1.0 0.00000000 0.47314029 0.92066163 1.0 0.00000000 0.47314029 0.92066163 1.0 0.00000000 0.47455396 0.89852155 1.0 0.00000000 0.47596763 0.87638146 1.0 0.00000000 0.47738130 0.85424137 1.0 0.00000000 0.47879496 0.83210129 1.0 0.00000000 0.48020863 0.80996120 1.0 0.00000000 0.48162230 0.78782112 1.0 0.00000000 0.48303597 0.76568103 1.0 0.00000000 0.48444964 0.74354094 1.0 0.00000000 0.48586331 0.72140086 1.0 0.00000000 0.48727698 0.69926077 1.0 0.00000000 0.48869065 0.67712069 1.0 0.00000000 0.49010432 0.65498060 1.0 0.00000000 0.49151799 0.63284052 1.0 0.00000000 0.49293165 0.61070043 1.0 0.00000000 0.49434532 0.58856034 1.0 0.00000000 0.49575899 0.56642026 1.0 0.00000000 0.49717266 0.54428017 1.0 0.00000000 0.49858633 0.52214009 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02777778 0.50000000 0.50000000 1.0 0.05555556 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.11111111 0.50000000 0.50000000 1.0 0.13888889 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.19444444 0.50000000 0.50000000 1.0 0.22222222 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27777778 0.50000000 0.50000000 1.0 0.30555556 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.36111111 0.50000000 0.50000000 1.0 0.38888889 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.44444444 0.50000000 0.50000000 1.0 0.47222222 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50141367 0.47785991 1.0 0.50000000 0.50282734 0.45571983 1.0 0.50000000 0.50424101 0.43357974 1.0 0.50000000 0.50565468 0.41143966 1.0 0.50000000 0.50706835 0.38929957 1.0 0.50000000 0.50848201 0.36715948 1.0 0.50000000 0.50989568 0.34501940 1.0 0.50000000 0.51130935 0.32287931 1.0 0.50000000 0.51272302 0.30073923 1.0 0.50000000 0.51413669 0.27859914 1.0 0.50000000 0.51555036 0.25645906 1.0 0.50000000 0.51696403 0.23431897 1.0 0.50000000 0.51837770 0.21217888 1.0 0.50000000 0.51979137 0.19003880 1.0 0.50000000 0.52120504 0.16789871 1.0 0.50000000 0.52261870 0.14575863 1.0 0.50000000 0.52403237 0.12361854 1.0 0.50000000 0.52544604 0.10147845 1.0 0.50000000 0.52685971 0.07933837 1.0 0.50000000 0.52685971 0.07933837 1.0 0.50000000 0.51790647 0.05289225 1.0 0.50000000 0.50895324 0.02644612 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47222222 0.50000000 0.00000000 1.0 0.44444444 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.38888889 0.50000000 0.00000000 1.0 0.36111111 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.30555556 0.50000000 0.00000000 1.0 0.27777778 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22222222 0.50000000 0.00000000 1.0 0.19444444 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.13888889 0.50000000 0.00000000 1.0 0.11111111 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.05555556 0.50000000 0.00000000 1.0 0.02777778 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50895324 0.02644612 1.0 0.00000000 0.51790647 0.05289225 1.0 0.00000000 0.52685971 0.07933837 1.0 0.50000000 0.47314029 0.92066163 1.0 0.50000000 0.45561657 0.90508157 1.0 0.50000000 0.43809286 0.88950151 1.0 0.50000000 0.42056915 0.87392145 1.0 0.50000000 0.40304543 0.85834139 1.0 0.50000000 0.38552172 0.84276133 1.0 0.50000000 0.36799800 0.82718127 1.0 0.50000000 0.35047429 0.81160121 1.0 0.50000000 0.33295057 0.79602115 1.0 0.50000000 0.31542686 0.78044109 1.0 0.50000000 0.29790314 0.76486103 1.0 0.50000000 0.28037943 0.74928097 1.0 0.50000000 0.26285572 0.73370091 1.0 0.50000000 0.24533200 0.71812085 1.0 0.50000000 0.22780829 0.70254079 1.0 0.50000000 0.21028457 0.68696072 1.0 0.50000000 0.19276086 0.67138066 1.0 0.50000000 0.17523714 0.65580060 1.0 0.50000000 0.15771343 0.64022054 1.0 0.50000000 0.14018972 0.62464048 1.0 0.50000000 0.12266600 0.60906042 1.0 0.50000000 0.10514229 0.59348036 1.0 0.50000000 0.08761857 0.57790030 1.0 0.50000000 0.07009486 0.56232024 1.0 0.50000000 0.05257114 0.54674018 1.0 0.50000000 0.03504743 0.53116012 1.0 0.50000000 0.01752371 0.51558006 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47619048 1.0 0.50000000 0.00000000 0.45238095 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.40476190 1.0 0.50000000 0.00000000 0.38095238 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30952381 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.26190476 1.0 0.50000000 0.00000000 0.23809524 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19047619 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.11904762 1.0 0.50000000 0.00000000 0.09523810 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.04761905 1.0 0.50000000 0.00000000 0.02380952 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02777778 0.00000000 0.50000000 1.0 0.05555556 0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.11111111 0.00000000 0.50000000 1.0 0.13888889 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.19444444 0.00000000 0.50000000 1.0 0.22222222 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27777778 0.00000000 0.50000000 1.0 0.30555556 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.36111111 0.00000000 0.50000000 1.0 0.38888889 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.44444444 0.00000000 0.50000000 1.0 0.47222222 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0