! Pwscf input file created with ciftopw.py ! Compound: RbCaF3 &control calculation = 'bands' prefix = 'RbCaF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3998320211050004 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 5 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01388889 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.04166667 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.06944444 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.09722222 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.13888889 0.00000000 1.0 0.00000000 0.15277778 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.18055556 0.00000000 1.0 0.00000000 0.19444444 0.00000000 1.0 0.00000000 0.20833333 0.00000000 1.0 0.00000000 0.22222222 0.00000000 1.0 0.00000000 0.23611111 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26388889 0.00000000 1.0 0.00000000 0.27777778 0.00000000 1.0 0.00000000 0.29166667 0.00000000 1.0 0.00000000 0.30555556 0.00000000 1.0 0.00000000 0.31944444 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.34722222 0.00000000 1.0 0.00000000 0.36111111 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.38888889 0.00000000 1.0 0.00000000 0.40277778 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.43055556 0.00000000 1.0 0.00000000 0.44444444 0.00000000 1.0 0.00000000 0.45833333 0.00000000 1.0 0.00000000 0.47222222 0.00000000 1.0 0.00000000 0.48611111 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01388889 0.50000000 0.00000000 1.0 0.02777778 0.50000000 0.00000000 1.0 0.04166667 0.50000000 0.00000000 1.0 0.05555556 0.50000000 0.00000000 1.0 0.06944444 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.09722222 0.50000000 0.00000000 1.0 0.11111111 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.13888889 0.50000000 0.00000000 1.0 0.15277778 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.18055556 0.50000000 0.00000000 1.0 0.19444444 0.50000000 0.00000000 1.0 0.20833333 0.50000000 0.00000000 1.0 0.22222222 0.50000000 0.00000000 1.0 0.23611111 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.26388889 0.50000000 0.00000000 1.0 0.27777778 0.50000000 0.00000000 1.0 0.29166667 0.50000000 0.00000000 1.0 0.30555556 0.50000000 0.00000000 1.0 0.31944444 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.34722222 0.50000000 0.00000000 1.0 0.36111111 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.38888889 0.50000000 0.00000000 1.0 0.40277778 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.43055556 0.50000000 0.00000000 1.0 0.44444444 0.50000000 0.00000000 1.0 0.45833333 0.50000000 0.00000000 1.0 0.47222222 0.50000000 0.00000000 1.0 0.48611111 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49000000 0.49000000 0.00000000 1.0 0.48000000 0.48000000 0.00000000 1.0 0.47000000 0.47000000 0.00000000 1.0 0.46000000 0.46000000 0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.44000000 0.44000000 0.00000000 1.0 0.43000000 0.43000000 0.00000000 1.0 0.42000000 0.42000000 0.00000000 1.0 0.41000000 0.41000000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.39000000 0.39000000 0.00000000 1.0 0.38000000 0.38000000 0.00000000 1.0 0.37000000 0.37000000 0.00000000 1.0 0.36000000 0.36000000 0.00000000 1.0 0.35000000 0.35000000 0.00000000 1.0 0.34000000 0.34000000 0.00000000 1.0 0.33000000 0.33000000 0.00000000 1.0 0.32000000 0.32000000 0.00000000 1.0 0.31000000 0.31000000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.29000000 0.29000000 0.00000000 1.0 0.28000000 0.28000000 0.00000000 1.0 0.27000000 0.27000000 0.00000000 1.0 0.26000000 0.26000000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.24000000 0.24000000 0.00000000 1.0 0.23000000 0.23000000 0.00000000 1.0 0.22000000 0.22000000 0.00000000 1.0 0.21000000 0.21000000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.19000000 0.19000000 0.00000000 1.0 0.18000000 0.18000000 0.00000000 1.0 0.17000000 0.17000000 0.00000000 1.0 0.16000000 0.16000000 0.00000000 1.0 0.15000000 0.15000000 0.00000000 1.0 0.14000000 0.14000000 0.00000000 1.0 0.13000000 0.13000000 0.00000000 1.0 0.12000000 0.12000000 0.00000000 1.0 0.11000000 0.11000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.09000000 0.09000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.07000000 0.07000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.03000000 0.03000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.01000000 0.01000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00806452 0.00806452 0.00806452 1.0 0.01612903 0.01612903 0.01612903 1.0 0.02419355 0.02419355 0.02419355 1.0 0.03225806 0.03225806 0.03225806 1.0 0.04032258 0.04032258 0.04032258 1.0 0.04838710 0.04838710 0.04838710 1.0 0.05645161 0.05645161 0.05645161 1.0 0.06451613 0.06451613 0.06451613 1.0 0.07258065 0.07258065 0.07258065 1.0 0.08064516 0.08064516 0.08064516 1.0 0.08870968 0.08870968 0.08870968 1.0 0.09677419 0.09677419 0.09677419 1.0 0.10483871 0.10483871 0.10483871 1.0 0.11290323 0.11290323 0.11290323 1.0 0.12096774 0.12096774 0.12096774 1.0 0.12903226 0.12903226 0.12903226 1.0 0.13709677 0.13709677 0.13709677 1.0 0.14516129 0.14516129 0.14516129 1.0 0.15322581 0.15322581 0.15322581 1.0 0.16129032 0.16129032 0.16129032 1.0 0.16935484 0.16935484 0.16935484 1.0 0.17741935 0.17741935 0.17741935 1.0 0.18548387 0.18548387 0.18548387 1.0 0.19354839 0.19354839 0.19354839 1.0 0.20161290 0.20161290 0.20161290 1.0 0.20967742 0.20967742 0.20967742 1.0 0.21774194 0.21774194 0.21774194 1.0 0.22580645 0.22580645 0.22580645 1.0 0.23387097 0.23387097 0.23387097 1.0 0.24193548 0.24193548 0.24193548 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25806452 0.25806452 0.25806452 1.0 0.26612903 0.26612903 0.26612903 1.0 0.27419355 0.27419355 0.27419355 1.0 0.28225806 0.28225806 0.28225806 1.0 0.29032258 0.29032258 0.29032258 1.0 0.29838710 0.29838710 0.29838710 1.0 0.30645161 0.30645161 0.30645161 1.0 0.31451613 0.31451613 0.31451613 1.0 0.32258065 0.32258065 0.32258065 1.0 0.33064516 0.33064516 0.33064516 1.0 0.33870968 0.33870968 0.33870968 1.0 0.34677419 0.34677419 0.34677419 1.0 0.35483871 0.35483871 0.35483871 1.0 0.36290323 0.36290323 0.36290323 1.0 0.37096774 0.37096774 0.37096774 1.0 0.37903226 0.37903226 0.37903226 1.0 0.38709677 0.38709677 0.38709677 1.0 0.39516129 0.39516129 0.39516129 1.0 0.40322581 0.40322581 0.40322581 1.0 0.41129032 0.41129032 0.41129032 1.0 0.41935484 0.41935484 0.41935484 1.0 0.42741935 0.42741935 0.42741935 1.0 0.43548387 0.43548387 0.43548387 1.0 0.44354839 0.44354839 0.44354839 1.0 0.45161290 0.45161290 0.45161290 1.0 0.45967742 0.45967742 0.45967742 1.0 0.46774194 0.46774194 0.46774194 1.0 0.47580645 0.47580645 0.47580645 1.0 0.48387097 0.48387097 0.48387097 1.0 0.49193548 0.49193548 0.49193548 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49000000 0.50000000 0.49000000 1.0 0.48000000 0.50000000 0.48000000 1.0 0.47000000 0.50000000 0.47000000 1.0 0.46000000 0.50000000 0.46000000 1.0 0.45000000 0.50000000 0.45000000 1.0 0.44000000 0.50000000 0.44000000 1.0 0.43000000 0.50000000 0.43000000 1.0 0.42000000 0.50000000 0.42000000 1.0 0.41000000 0.50000000 0.41000000 1.0 0.40000000 0.50000000 0.40000000 1.0 0.39000000 0.50000000 0.39000000 1.0 0.38000000 0.50000000 0.38000000 1.0 0.37000000 0.50000000 0.37000000 1.0 0.36000000 0.50000000 0.36000000 1.0 0.35000000 0.50000000 0.35000000 1.0 0.34000000 0.50000000 0.34000000 1.0 0.33000000 0.50000000 0.33000000 1.0 0.32000000 0.50000000 0.32000000 1.0 0.31000000 0.50000000 0.31000000 1.0 0.30000000 0.50000000 0.30000000 1.0 0.29000000 0.50000000 0.29000000 1.0 0.28000000 0.50000000 0.28000000 1.0 0.27000000 0.50000000 0.27000000 1.0 0.26000000 0.50000000 0.26000000 1.0 0.25000000 0.50000000 0.25000000 1.0 0.24000000 0.50000000 0.24000000 1.0 0.23000000 0.50000000 0.23000000 1.0 0.22000000 0.50000000 0.22000000 1.0 0.21000000 0.50000000 0.21000000 1.0 0.20000000 0.50000000 0.20000000 1.0 0.19000000 0.50000000 0.19000000 1.0 0.18000000 0.50000000 0.18000000 1.0 0.17000000 0.50000000 0.17000000 1.0 0.16000000 0.50000000 0.16000000 1.0 0.15000000 0.50000000 0.15000000 1.0 0.14000000 0.50000000 0.14000000 1.0 0.13000000 0.50000000 0.13000000 1.0 0.12000000 0.50000000 0.12000000 1.0 0.11000000 0.50000000 0.11000000 1.0 0.10000000 0.50000000 0.10000000 1.0 0.09000000 0.50000000 0.09000000 1.0 0.08000000 0.50000000 0.08000000 1.0 0.07000000 0.50000000 0.07000000 1.0 0.06000000 0.50000000 0.06000000 1.0 0.05000000 0.50000000 0.05000000 1.0 0.04000000 0.50000000 0.04000000 1.0 0.03000000 0.50000000 0.03000000 1.0 0.02000000 0.50000000 0.02000000 1.0 0.01000000 0.50000000 0.01000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01388889 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.04166667 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.06944444 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.09722222 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.15277778 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.18055556 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.20833333 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.23611111 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26388889 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.29166667 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.31944444 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.34722222 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.40277778 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.43055556 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.45833333 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.48611111 1.0 0.50000000 0.50000000 0.50000000 1.0