! Pwscf input file created with ciftopw.py ! Compound: Sc4NCl6 &control calculation = 'bands' prefix = 'Sc4NCl6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.7085272609499995 celldm(2) = 3.2771830985915495 celldm(3) = 3.4208450704225353 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01111111 -0.00000000 0.00000000 1.0 0.02222222 -0.00000000 0.00000000 1.0 0.03333333 -0.00000000 0.00000000 1.0 0.04444444 -0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06666667 -0.00000000 0.00000000 1.0 0.07777778 0.00000000 0.00000000 1.0 0.08888889 -0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12222222 -0.00000000 0.00000000 1.0 0.13333333 -0.00000000 0.00000000 1.0 0.14444444 0.00000000 0.00000000 1.0 0.15555556 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.17777778 -0.00000000 0.00000000 1.0 0.18888889 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21111111 -0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.24444444 -0.00000000 0.00000000 1.0 0.25555556 -0.00000000 0.00000000 1.0 0.26666667 -0.00000000 0.00000000 1.0 0.27777778 -0.00000000 0.00000000 1.0 0.28888889 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31111111 0.00000000 0.00000000 1.0 0.32222222 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34444444 -0.00000000 0.00000000 1.0 0.35555556 -0.00000000 0.00000000 1.0 0.36666667 -0.00000000 0.00000000 1.0 0.37777778 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41111111 0.00000000 0.00000000 1.0 0.42222222 -0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45555556 -0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.47777778 -0.00000000 0.00000000 1.0 0.48888889 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.03571429 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.10714286 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.17857143 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.32142857 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.39285714 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.46428571 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48888889 0.50000000 0.00000000 1.0 0.47777778 0.50000000 0.00000000 1.0 0.46666667 0.50000000 0.00000000 1.0 0.45555556 0.50000000 0.00000000 1.0 0.44444444 0.50000000 0.00000000 1.0 0.43333333 0.50000000 0.00000000 1.0 0.42222222 0.50000000 0.00000000 1.0 0.41111111 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38888889 0.50000000 0.00000000 1.0 0.37777778 0.50000000 0.00000000 1.0 0.36666667 0.50000000 0.00000000 1.0 0.35555556 0.50000000 0.00000000 1.0 0.34444444 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32222222 0.50000000 0.00000000 1.0 0.31111111 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28888889 0.50000000 0.00000000 1.0 0.27777778 0.50000000 0.00000000 1.0 0.26666667 0.50000000 0.00000000 1.0 0.25555556 0.50000000 0.00000000 1.0 0.24444444 0.50000000 0.00000000 1.0 0.23333333 0.50000000 0.00000000 1.0 0.22222222 0.50000000 0.00000000 1.0 0.21111111 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18888889 0.50000000 0.00000000 1.0 0.17777778 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15555556 0.50000000 0.00000000 1.0 0.14444444 0.50000000 0.00000000 1.0 0.13333333 0.50000000 0.00000000 1.0 0.12222222 0.50000000 0.00000000 1.0 0.11111111 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08888889 0.50000000 0.00000000 1.0 0.07777778 0.50000000 0.00000000 1.0 0.06666667 0.50000000 0.00000000 1.0 0.05555556 0.50000000 0.00000000 1.0 0.04444444 0.50000000 0.00000000 1.0 0.03333333 0.50000000 0.00000000 1.0 0.02222222 0.50000000 0.00000000 1.0 0.01111111 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.46428571 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.39285714 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.32142857 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.17857143 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.19230769 1.0 -0.00000000 0.00000000 0.23076923 1.0 -0.00000000 -0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.30769231 1.0 -0.00000000 -0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.38461538 1.0 -0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.46153846 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01111111 -0.00000000 0.50000000 1.0 0.02222222 0.00000000 0.50000000 1.0 0.03333333 0.00000000 0.50000000 1.0 0.04444444 -0.00000000 0.50000000 1.0 0.05555556 0.00000000 0.50000000 1.0 0.06666667 -0.00000000 0.50000000 1.0 0.07777778 0.00000000 0.50000000 1.0 0.08888889 -0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.11111111 -0.00000000 0.50000000 1.0 0.12222222 -0.00000000 0.50000000 1.0 0.13333333 -0.00000000 0.50000000 1.0 0.14444444 0.00000000 0.50000000 1.0 0.15555556 -0.00000000 0.50000000 1.0 0.16666667 -0.00000000 0.50000000 1.0 0.17777778 -0.00000000 0.50000000 1.0 0.18888889 -0.00000000 0.50000000 1.0 0.20000000 -0.00000000 0.50000000 1.0 0.21111111 -0.00000000 0.50000000 1.0 0.22222222 0.00000000 0.50000000 1.0 0.23333333 -0.00000000 0.50000000 1.0 0.24444444 -0.00000000 0.50000000 1.0 0.25555556 -0.00000000 0.50000000 1.0 0.26666667 -0.00000000 0.50000000 1.0 0.27777778 -0.00000000 0.50000000 1.0 0.28888889 -0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31111111 0.00000000 0.50000000 1.0 0.32222222 0.00000000 0.50000000 1.0 0.33333333 -0.00000000 0.50000000 1.0 0.34444444 -0.00000000 0.50000000 1.0 0.35555556 0.00000000 0.50000000 1.0 0.36666667 -0.00000000 0.50000000 1.0 0.37777778 0.00000000 0.50000000 1.0 0.38888889 -0.00000000 0.50000000 1.0 0.40000000 -0.00000000 0.50000000 1.0 0.41111111 -0.00000000 0.50000000 1.0 0.42222222 -0.00000000 0.50000000 1.0 0.43333333 -0.00000000 0.50000000 1.0 0.44444444 -0.00000000 0.50000000 1.0 0.45555556 -0.00000000 0.50000000 1.0 0.46666667 -0.00000000 0.50000000 1.0 0.47777778 -0.00000000 0.50000000 1.0 0.48888889 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.03571429 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.10714286 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.17857143 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.32142857 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.39285714 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.46428571 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48888889 0.50000000 0.50000000 1.0 0.47777778 0.50000000 0.50000000 1.0 0.46666667 0.50000000 0.50000000 1.0 0.45555556 0.50000000 0.50000000 1.0 0.44444444 0.50000000 0.50000000 1.0 0.43333333 0.50000000 0.50000000 1.0 0.42222222 0.50000000 0.50000000 1.0 0.41111111 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38888889 0.50000000 0.50000000 1.0 0.37777778 0.50000000 0.50000000 1.0 0.36666667 0.50000000 0.50000000 1.0 0.35555556 0.50000000 0.50000000 1.0 0.34444444 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.32222222 0.50000000 0.50000000 1.0 0.31111111 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28888889 0.50000000 0.50000000 1.0 0.27777778 0.50000000 0.50000000 1.0 0.26666667 0.50000000 0.50000000 1.0 0.25555556 0.50000000 0.50000000 1.0 0.24444444 0.50000000 0.50000000 1.0 0.23333333 0.50000000 0.50000000 1.0 0.22222222 0.50000000 0.50000000 1.0 0.21111111 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18888889 0.50000000 0.50000000 1.0 0.17777778 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15555556 0.50000000 0.50000000 1.0 0.14444444 0.50000000 0.50000000 1.0 0.13333333 0.50000000 0.50000000 1.0 0.12222222 0.50000000 0.50000000 1.0 0.11111111 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08888889 0.50000000 0.50000000 1.0 0.07777778 0.50000000 0.50000000 1.0 0.06666667 0.50000000 0.50000000 1.0 0.05555556 0.50000000 0.50000000 1.0 0.04444444 0.50000000 0.50000000 1.0 0.03333333 0.50000000 0.50000000 1.0 0.02222222 0.50000000 0.50000000 1.0 0.01111111 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.46428571 0.50000000 1.0 -0.00000000 0.42857143 0.50000000 1.0 -0.00000000 0.39285714 0.50000000 1.0 -0.00000000 0.35714286 0.50000000 1.0 -0.00000000 0.32142857 0.50000000 1.0 -0.00000000 0.28571429 0.50000000 1.0 -0.00000000 0.25000000 0.50000000 1.0 -0.00000000 0.21428571 0.50000000 1.0 -0.00000000 0.17857143 0.50000000 1.0 -0.00000000 0.14285714 0.50000000 1.0 -0.00000000 0.10714286 0.50000000 1.0 -0.00000000 0.07142857 0.50000000 1.0 -0.00000000 0.03571429 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.19230769 1.0 -0.00000000 0.50000000 0.23076923 1.0 -0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.30769231 1.0 -0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.38461538 1.0 -0.00000000 0.50000000 0.42307692 1.0 -0.00000000 0.50000000 0.46153846 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.46153846 1.0 0.50000000 -0.00000000 0.42307692 1.0 0.50000000 -0.00000000 0.38461538 1.0 0.50000000 -0.00000000 0.34615385 1.0 0.50000000 -0.00000000 0.30769231 1.0 0.50000000 -0.00000000 0.26923077 1.0 0.50000000 -0.00000000 0.23076923 1.0 0.50000000 -0.00000000 0.19230769 1.0 0.50000000 -0.00000000 0.15384615 1.0 0.50000000 -0.00000000 0.11538462 1.0 0.50000000 -0.00000000 0.07692308 1.0 0.50000000 -0.00000000 0.03846154 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03846154 1.0 0.50000000 0.50000000 0.07692308 1.0 0.50000000 0.50000000 0.11538462 1.0 0.50000000 0.50000000 0.15384615 1.0 0.50000000 0.50000000 0.19230769 1.0 0.50000000 0.50000000 0.23076923 1.0 0.50000000 0.50000000 0.26923077 1.0 0.50000000 0.50000000 0.30769231 1.0 0.50000000 0.50000000 0.34615385 1.0 0.50000000 0.50000000 0.38461538 1.0 0.50000000 0.50000000 0.42307692 1.0 0.50000000 0.50000000 0.46153846 1.0 0.50000000 0.50000000 0.50000000 1.0