! Pwscf input file created with ciftopw.py ! Compound: CuHgSCl &control calculation = 'bands' prefix = 'CuHgSCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7546795684604000 celldm(2) = 2.1579588653864894 celldm(3) = 2.4093478896578620 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 416.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 -0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 -0.00000000 0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 -0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 -0.00000000 0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.44871795 -0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 -0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02777778 0.00000000 1.0 0.50000000 0.05555556 0.00000000 1.0 0.50000000 0.08333333 0.00000000 1.0 0.50000000 0.11111111 0.00000000 1.0 0.50000000 0.13888889 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.19444444 0.00000000 1.0 0.50000000 0.22222222 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27777778 0.00000000 1.0 0.50000000 0.30555556 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.36111111 0.00000000 1.0 0.50000000 0.38888889 0.00000000 1.0 0.50000000 0.41666667 0.00000000 1.0 0.50000000 0.44444444 0.00000000 1.0 0.50000000 0.47222222 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48717949 0.50000000 0.00000000 1.0 0.47435897 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.44871795 0.50000000 0.00000000 1.0 0.43589744 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.41025641 0.50000000 0.00000000 1.0 0.39743590 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.37179487 0.50000000 0.00000000 1.0 0.35897436 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32051282 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.29487179 0.50000000 0.00000000 1.0 0.28205128 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.25641026 0.50000000 0.00000000 1.0 0.24358974 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.21794872 0.50000000 0.00000000 1.0 0.20512821 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.17948718 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.14102564 0.50000000 0.00000000 1.0 0.12820513 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.10256410 0.50000000 0.00000000 1.0 0.08974359 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.06410256 0.50000000 0.00000000 1.0 0.05128205 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.02564103 0.50000000 0.00000000 1.0 0.01282051 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47222222 0.00000000 1.0 0.00000000 0.44444444 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.38888889 0.00000000 1.0 0.00000000 0.36111111 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.30555556 0.00000000 1.0 0.00000000 0.27777778 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22222222 0.00000000 1.0 0.00000000 0.19444444 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.13888889 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 -0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01282051 0.00000000 0.50000000 1.0 0.02564103 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05128205 0.00000000 0.50000000 1.0 0.06410256 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.08974359 0.00000000 0.50000000 1.0 0.10256410 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.12820513 0.00000000 0.50000000 1.0 0.14102564 -0.00000000 0.50000000 1.0 0.15384615 -0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17948718 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.20512821 0.00000000 0.50000000 1.0 0.21794872 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.24358974 0.00000000 0.50000000 1.0 0.25641026 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.28205128 0.00000000 0.50000000 1.0 0.29487179 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.32051282 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.35897436 0.00000000 0.50000000 1.0 0.37179487 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.39743590 -0.00000000 0.50000000 1.0 0.41025641 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.43589744 0.00000000 0.50000000 1.0 0.44871795 -0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.47435897 0.00000000 0.50000000 1.0 0.48717949 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02777778 0.50000000 1.0 0.50000000 0.05555556 0.50000000 1.0 0.50000000 0.08333333 0.50000000 1.0 0.50000000 0.11111111 0.50000000 1.0 0.50000000 0.13888889 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.19444444 0.50000000 1.0 0.50000000 0.22222222 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27777778 0.50000000 1.0 0.50000000 0.30555556 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.36111111 0.50000000 1.0 0.50000000 0.38888889 0.50000000 1.0 0.50000000 0.41666667 0.50000000 1.0 0.50000000 0.44444444 0.50000000 1.0 0.50000000 0.47222222 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48717949 0.50000000 0.50000000 1.0 0.47435897 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.44871795 0.50000000 0.50000000 1.0 0.43589744 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.41025641 0.50000000 0.50000000 1.0 0.39743590 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.37179487 0.50000000 0.50000000 1.0 0.35897436 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.32051282 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.29487179 0.50000000 0.50000000 1.0 0.28205128 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.25641026 0.50000000 0.50000000 1.0 0.24358974 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.21794872 0.50000000 0.50000000 1.0 0.20512821 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.17948718 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.14102564 0.50000000 0.50000000 1.0 0.12820513 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.10256410 0.50000000 0.50000000 1.0 0.08974359 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.06410256 0.50000000 0.50000000 1.0 0.05128205 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.02564103 0.50000000 0.50000000 1.0 0.01282051 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47222222 0.50000000 1.0 0.00000000 0.44444444 0.50000000 1.0 0.00000000 0.41666667 0.50000000 1.0 0.00000000 0.38888889 0.50000000 1.0 0.00000000 0.36111111 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.30555556 0.50000000 1.0 0.00000000 0.27777778 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22222222 0.50000000 1.0 0.00000000 0.19444444 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.13888889 0.50000000 1.0 0.00000000 0.11111111 0.50000000 1.0 0.00000000 0.08333333 0.50000000 1.0 0.00000000 0.05555556 0.50000000 1.0 0.00000000 0.02777778 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.09375000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.18750000 1.0 -0.00000000 0.50000000 0.21875000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28125000 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.34375000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40625000 1.0 -0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.46875000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 -0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 -0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 -0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03125000 1.0 0.50000000 0.50000000 0.06250000 1.0 0.50000000 0.50000000 0.09375000 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.15625000 1.0 0.50000000 0.50000000 0.18750000 1.0 0.50000000 0.50000000 0.21875000 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.28125000 1.0 0.50000000 0.50000000 0.31250000 1.0 0.50000000 0.50000000 0.34375000 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.40625000 1.0 0.50000000 0.50000000 0.43750000 1.0 0.50000000 0.50000000 0.46875000 1.0 0.50000000 0.50000000 0.50000000 1.0