! Pwscf input file created with ciftopw.py ! Compound: CaSnPd &control calculation = 'bands' prefix = 'CaSnPd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6398272217079999 celldm(2) = 1.5951443569553807 celldm(3) = 1.7607174103237095 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.00000000 1.0 0.02857143 0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 -0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 -0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 0.00000000 0.00000000 1.0 0.24285714 -0.00000000 0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 -0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 -0.00000000 0.00000000 1.0 0.32857143 0.00000000 0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 -0.00000000 0.00000000 1.0 0.37142857 -0.00000000 0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 -0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 0.00000000 0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.47142857 0.00000000 0.00000000 1.0 0.48571429 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02272727 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06818182 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.11363636 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15909091 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.20454545 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.29545455 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.34090909 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.38636364 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.43181818 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.47727273 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.50000000 0.00000000 1.0 0.47142857 0.50000000 0.00000000 1.0 0.45714286 0.50000000 0.00000000 1.0 0.44285714 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41428571 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38571429 0.50000000 0.00000000 1.0 0.37142857 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34285714 0.50000000 0.00000000 1.0 0.32857143 0.50000000 0.00000000 1.0 0.31428571 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27142857 0.50000000 0.00000000 1.0 0.25714286 0.50000000 0.00000000 1.0 0.24285714 0.50000000 0.00000000 1.0 0.22857143 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18571429 0.50000000 0.00000000 1.0 0.17142857 0.50000000 0.00000000 1.0 0.15714286 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12857143 0.50000000 0.00000000 1.0 0.11428571 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08571429 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05714286 0.50000000 0.00000000 1.0 0.04285714 0.50000000 0.00000000 1.0 0.02857143 0.50000000 0.00000000 1.0 0.01428571 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.02272727 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 0.01428571 -0.00000000 0.50000000 1.0 0.02857143 -0.00000000 0.50000000 1.0 0.04285714 -0.00000000 0.50000000 1.0 0.05714286 -0.00000000 0.50000000 1.0 0.07142857 -0.00000000 0.50000000 1.0 0.08571429 -0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.11428571 -0.00000000 0.50000000 1.0 0.12857143 -0.00000000 0.50000000 1.0 0.14285714 -0.00000000 0.50000000 1.0 0.15714286 -0.00000000 0.50000000 1.0 0.17142857 0.00000000 0.50000000 1.0 0.18571429 0.00000000 0.50000000 1.0 0.20000000 -0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22857143 -0.00000000 0.50000000 1.0 0.24285714 -0.00000000 0.50000000 1.0 0.25714286 -0.00000000 0.50000000 1.0 0.27142857 -0.00000000 0.50000000 1.0 0.28571429 -0.00000000 0.50000000 1.0 0.30000000 -0.00000000 0.50000000 1.0 0.31428571 -0.00000000 0.50000000 1.0 0.32857143 -0.00000000 0.50000000 1.0 0.34285714 0.00000000 0.50000000 1.0 0.35714286 -0.00000000 0.50000000 1.0 0.37142857 -0.00000000 0.50000000 1.0 0.38571429 -0.00000000 0.50000000 1.0 0.40000000 -0.00000000 0.50000000 1.0 0.41428571 -0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44285714 0.00000000 0.50000000 1.0 0.45714286 -0.00000000 0.50000000 1.0 0.47142857 -0.00000000 0.50000000 1.0 0.48571429 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.02272727 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06818182 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.11363636 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15909091 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.20454545 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.29545455 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.34090909 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.38636364 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.43181818 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.47727273 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.50000000 1.0 0.47142857 0.50000000 0.50000000 1.0 0.45714286 0.50000000 0.50000000 1.0 0.44285714 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.41428571 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38571429 0.50000000 0.50000000 1.0 0.37142857 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.34285714 0.50000000 0.50000000 1.0 0.32857143 0.50000000 0.50000000 1.0 0.31428571 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.27142857 0.50000000 0.50000000 1.0 0.25714286 0.50000000 0.50000000 1.0 0.24285714 0.50000000 0.50000000 1.0 0.22857143 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18571429 0.50000000 0.50000000 1.0 0.17142857 0.50000000 0.50000000 1.0 0.15714286 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.12857143 0.50000000 0.50000000 1.0 0.11428571 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08571429 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.05714286 0.50000000 0.50000000 1.0 0.04285714 0.50000000 0.50000000 1.0 0.02857143 0.50000000 0.50000000 1.0 0.01428571 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47727273 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.02272727 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