! Pwscf input file created with ciftopw.py ! Compound: MgSe2 &control calculation = 'bands' prefix = 'MgSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2832189285000002 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 193 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 0.08000000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.12000000 0.00000000 1.0 0.00000000 0.14000000 0.00000000 1.0 0.00000000 0.16000000 0.00000000 1.0 0.00000000 0.18000000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.22000000 0.00000000 1.0 0.00000000 0.24000000 0.00000000 1.0 0.00000000 0.26000000 0.00000000 1.0 0.00000000 0.28000000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.32000000 0.00000000 1.0 0.00000000 0.34000000 0.00000000 1.0 0.00000000 0.36000000 0.00000000 1.0 0.00000000 0.38000000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.42000000 0.00000000 1.0 0.00000000 0.44000000 0.00000000 1.0 0.00000000 0.46000000 0.00000000 1.0 0.00000000 0.48000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.48000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.48571429 0.00000000 1.0 0.47142857 0.47142857 0.00000000 1.0 0.45714286 0.45714286 0.00000000 1.0 0.44285714 0.44285714 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.41428571 0.41428571 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.38571429 0.38571429 0.00000000 1.0 0.37142857 0.37142857 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.34285714 0.34285714 0.00000000 1.0 0.32857143 0.32857143 0.00000000 1.0 0.31428571 0.31428571 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.27142857 0.27142857 0.00000000 1.0 0.25714286 0.25714286 0.00000000 1.0 0.24285714 0.24285714 0.00000000 1.0 0.22857143 0.22857143 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.18571429 0.18571429 0.00000000 1.0 0.17142857 0.17142857 0.00000000 1.0 0.15714286 0.15714286 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.12857143 0.12857143 0.00000000 1.0 0.11428571 0.11428571 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.08571429 0.08571429 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.01190476 0.01190476 1.0 0.02380952 0.02380952 0.02380952 1.0 0.03571429 0.03571429 0.03571429 1.0 0.04761905 0.04761905 0.04761905 1.0 0.05952381 0.05952381 0.05952381 1.0 0.07142857 0.07142857 0.07142857 1.0 0.08333333 0.08333333 0.08333333 1.0 0.09523810 0.09523810 0.09523810 1.0 0.10714286 0.10714286 0.10714286 1.0 0.11904762 0.11904762 0.11904762 1.0 0.13095238 0.13095238 0.13095238 1.0 0.14285714 0.14285714 0.14285714 1.0 0.15476190 0.15476190 0.15476190 1.0 0.16666667 0.16666667 0.16666667 1.0 0.17857143 0.17857143 0.17857143 1.0 0.19047619 0.19047619 0.19047619 1.0 0.20238095 0.20238095 0.20238095 1.0 0.21428571 0.21428571 0.21428571 1.0 0.22619048 0.22619048 0.22619048 1.0 0.23809524 0.23809524 0.23809524 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26190476 0.26190476 0.26190476 1.0 0.27380952 0.27380952 0.27380952 1.0 0.28571429 0.28571429 0.28571429 1.0 0.29761905 0.29761905 0.29761905 1.0 0.30952381 0.30952381 0.30952381 1.0 0.32142857 0.32142857 0.32142857 1.0 0.33333333 0.33333333 0.33333333 1.0 0.34523810 0.34523810 0.34523810 1.0 0.35714286 0.35714286 0.35714286 1.0 0.36904762 0.36904762 0.36904762 1.0 0.38095238 0.38095238 0.38095238 1.0 0.39285714 0.39285714 0.39285714 1.0 0.40476190 0.40476190 0.40476190 1.0 0.41666667 0.41666667 0.41666667 1.0 0.42857143 0.42857143 0.42857143 1.0 0.44047619 0.44047619 0.44047619 1.0 0.45238095 0.45238095 0.45238095 1.0 0.46428571 0.46428571 0.46428571 1.0 0.47619048 0.47619048 0.47619048 1.0 0.48809524 0.48809524 0.48809524 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.48571429 1.0 0.47142857 0.50000000 0.47142857 1.0 0.45714286 0.50000000 0.45714286 1.0 0.44285714 0.50000000 0.44285714 1.0 0.42857143 0.50000000 0.42857143 1.0 0.41428571 0.50000000 0.41428571 1.0 0.40000000 0.50000000 0.40000000 1.0 0.38571429 0.50000000 0.38571429 1.0 0.37142857 0.50000000 0.37142857 1.0 0.35714286 0.50000000 0.35714286 1.0 0.34285714 0.50000000 0.34285714 1.0 0.32857143 0.50000000 0.32857143 1.0 0.31428571 0.50000000 0.31428571 1.0 0.30000000 0.50000000 0.30000000 1.0 0.28571429 0.50000000 0.28571429 1.0 0.27142857 0.50000000 0.27142857 1.0 0.25714286 0.50000000 0.25714286 1.0 0.24285714 0.50000000 0.24285714 1.0 0.22857143 0.50000000 0.22857143 1.0 0.21428571 0.50000000 0.21428571 1.0 0.20000000 0.50000000 0.20000000 1.0 0.18571429 0.50000000 0.18571429 1.0 0.17142857 0.50000000 0.17142857 1.0 0.15714286 0.50000000 0.15714286 1.0 0.14285714 0.50000000 0.14285714 1.0 0.12857143 0.50000000 0.12857143 1.0 0.11428571 0.50000000 0.11428571 1.0 0.10000000 0.50000000 0.10000000 1.0 0.08571429 0.50000000 0.08571429 1.0 0.07142857 0.50000000 0.07142857 1.0 0.05714286 0.50000000 0.05714286 1.0 0.04285714 0.50000000 0.04285714 1.0 0.02857143 0.50000000 0.02857143 1.0 0.01428571 0.50000000 0.01428571 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02000000 1.0 0.50000000 0.50000000 0.04000000 1.0 0.50000000 0.50000000 0.06000000 1.0 0.50000000 0.50000000 0.08000000 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.12000000 1.0 0.50000000 0.50000000 0.14000000 1.0 0.50000000 0.50000000 0.16000000 1.0 0.50000000 0.50000000 0.18000000 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.22000000 1.0 0.50000000 0.50000000 0.24000000 1.0 0.50000000 0.50000000 0.26000000 1.0 0.50000000 0.50000000 0.28000000 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.32000000 1.0 0.50000000 0.50000000 0.34000000 1.0 0.50000000 0.50000000 0.36000000 1.0 0.50000000 0.50000000 0.38000000 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.42000000 1.0 0.50000000 0.50000000 0.44000000 1.0 0.50000000 0.50000000 0.46000000 1.0 0.50000000 0.50000000 0.48000000 1.0 0.50000000 0.50000000 0.50000000 1.0