! Pwscf input file created with ciftopw.py ! Compound: Sr2CaMoO6 &control calculation = 'bands' prefix = 'Sr2CaMoO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8869003952278991 celldm(2) = 1.0138688792070960 celldm(3) = 1.4221763204943503 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 50.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.05357143 -0.00000000 0.00000000 1.0 0.07142857 -0.00000000 0.00000000 1.0 0.08928571 0.00000000 0.00000000 1.0 0.10714286 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14285714 -0.00000000 0.00000000 1.0 0.16071429 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.21428571 -0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.28571429 -0.00000000 0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.42857143 -0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01851852 0.00000000 1.0 0.50000000 0.03703704 0.00000000 1.0 0.50000000 0.05555556 0.00000000 1.0 0.50000000 0.07407407 0.00000000 1.0 0.50000000 0.09259259 0.00000000 1.0 0.50000000 0.11111111 0.00000000 1.0 0.50000000 0.12962963 0.00000000 1.0 0.50000000 0.14814815 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18518519 0.00000000 1.0 0.50000000 0.20370370 0.00000000 1.0 0.50000000 0.22222222 0.00000000 1.0 0.50000000 0.24074074 0.00000000 1.0 0.50000000 0.25925926 0.00000000 1.0 0.50000000 0.27777778 0.00000000 1.0 0.50000000 0.29629630 0.00000000 1.0 0.50000000 0.31481481 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.35185185 0.00000000 1.0 0.50000000 0.37037037 0.00000000 1.0 0.50000000 0.38888889 0.00000000 1.0 0.50000000 0.40740741 0.00000000 1.0 0.50000000 0.42592593 0.00000000 1.0 0.50000000 0.44444444 0.00000000 1.0 0.50000000 0.46296296 0.00000000 1.0 0.50000000 0.48148148 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48214286 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.44642857 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41071429 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.33928571 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.30357143 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.26785714 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23214286 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.19642857 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16071429 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.08928571 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05357143 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.01785714 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48148148 0.00000000 1.0 0.00000000 0.46296296 0.00000000 1.0 0.00000000 0.44444444 0.00000000 1.0 0.00000000 0.42592593 0.00000000 1.0 0.00000000 0.40740741 0.00000000 1.0 0.00000000 0.38888889 0.00000000 1.0 0.00000000 0.37037037 0.00000000 1.0 0.00000000 0.35185185 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31481481 0.00000000 1.0 0.00000000 0.29629630 0.00000000 1.0 0.00000000 0.27777778 0.00000000 1.0 0.00000000 0.25925926 0.00000000 1.0 0.00000000 0.24074074 0.00000000 1.0 0.00000000 0.22222222 0.00000000 1.0 0.00000000 0.20370370 0.00000000 1.0 0.00000000 0.18518519 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.14814815 0.00000000 1.0 0.00000000 0.12962963 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.09259259 0.00000000 1.0 0.00000000 0.07407407 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.03703704 0.00000000 1.0 0.00000000 0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 -0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.05357143 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08928571 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16071429 -0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19642857 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23214286 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26785714 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30357143 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33928571 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.41071429 -0.00000000 0.50000000 1.0 0.42857143 -0.00000000 0.50000000 1.0 0.44642857 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.48214286 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01851852 0.50000000 1.0 0.50000000 0.03703704 0.50000000 1.0 0.50000000 0.05555556 0.50000000 1.0 0.50000000 0.07407407 0.50000000 1.0 0.50000000 0.09259259 0.50000000 1.0 0.50000000 0.11111111 0.50000000 1.0 0.50000000 0.12962963 0.50000000 1.0 0.50000000 0.14814815 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18518519 0.50000000 1.0 0.50000000 0.20370370 0.50000000 1.0 0.50000000 0.22222222 0.50000000 1.0 0.50000000 0.24074074 0.50000000 1.0 0.50000000 0.25925926 0.50000000 1.0 0.50000000 0.27777778 0.50000000 1.0 0.50000000 0.29629630 0.50000000 1.0 0.50000000 0.31481481 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.35185185 0.50000000 1.0 0.50000000 0.37037037 0.50000000 1.0 0.50000000 0.38888889 0.50000000 1.0 0.50000000 0.40740741 0.50000000 1.0 0.50000000 0.42592593 0.50000000 1.0 0.50000000 0.44444444 0.50000000 1.0 0.50000000 0.46296296 0.50000000 1.0 0.50000000 0.48148148 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48214286 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.44642857 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.41071429 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.33928571 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.30357143 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.26785714 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23214286 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.19642857 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.16071429 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.08928571 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.05357143 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.01785714 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48148148 0.50000000 1.0 0.00000000 0.46296296 0.50000000 1.0 0.00000000 0.44444444 0.50000000 1.0 0.00000000 0.42592593 0.50000000 1.0 0.00000000 0.40740741 0.50000000 1.0 0.00000000 0.38888889 0.50000000 1.0 0.00000000 0.37037037 0.50000000 1.0 0.00000000 0.35185185 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.31481481 0.50000000 1.0 0.00000000 0.29629630 0.50000000 1.0 0.00000000 0.27777778 0.50000000 1.0 0.00000000 0.25925926 0.50000000 1.0 0.00000000 0.24074074 0.50000000 1.0 0.00000000 0.22222222 0.50000000 1.0 0.00000000 0.20370370 0.50000000 1.0 0.00000000 0.18518519 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.14814815 0.50000000 1.0 0.00000000 0.12962963 0.50000000 1.0 0.00000000 0.11111111 0.50000000 1.0 0.00000000 0.09259259 0.50000000 1.0 0.00000000 0.07407407 0.50000000 1.0 0.00000000 0.05555556 0.50000000 1.0 0.00000000 0.03703704 0.50000000 1.0 0.00000000 0.01851852 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02500000 1.0 0.00000000 0.50000000 0.05000000 1.0 -0.00000000 0.50000000 0.07500000 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.15000000 1.0 0.00000000 0.50000000 0.17500000 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.22500000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27500000 1.0 -0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.32500000 1.0 0.00000000 0.50000000 0.35000000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.42500000 1.0 0.00000000 0.50000000 0.45000000 1.0 0.00000000 0.50000000 0.47500000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47500000 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.42500000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.32500000 1.0 0.50000000 -0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.27500000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22500000 1.0 0.50000000 -0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.17500000 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 -0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 -0.00000000 0.07500000 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 -0.00000000 0.02500000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02500000 1.0 0.50000000 0.50000000 0.05000000 1.0 0.50000000 0.50000000 0.07500000 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.15000000 1.0 0.50000000 0.50000000 0.17500000 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.22500000 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27500000 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.32500000 1.0 0.50000000 0.50000000 0.35000000 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.42500000 1.0 0.50000000 0.50000000 0.45000000 1.0 0.50000000 0.50000000 0.47500000 1.0 0.50000000 0.50000000 0.50000000 1.0