! Pwscf input file created with ciftopw.py ! Compound: HgSeO3 &control calculation = 'bands' prefix = 'HgSeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0889121034520013 celldm(2) = 1.0412406271301977 celldm(3) = 1.3982617586912065 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.11111111 -0.00000000 0.00000000 1.0 0.12962963 0.00000000 0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.22222222 -0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.46296296 -0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01923077 0.00000000 1.0 0.50000000 0.03846154 0.00000000 1.0 0.50000000 0.05769231 0.00000000 1.0 0.50000000 0.07692308 0.00000000 1.0 0.50000000 0.09615385 0.00000000 1.0 0.50000000 0.11538462 0.00000000 1.0 0.50000000 0.13461538 0.00000000 1.0 0.50000000 0.15384615 0.00000000 1.0 0.50000000 0.17307692 0.00000000 1.0 0.50000000 0.19230769 0.00000000 1.0 0.50000000 0.21153846 0.00000000 1.0 0.50000000 0.23076923 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26923077 0.00000000 1.0 0.50000000 0.28846154 0.00000000 1.0 0.50000000 0.30769231 0.00000000 1.0 0.50000000 0.32692308 0.00000000 1.0 0.50000000 0.34615385 0.00000000 1.0 0.50000000 0.36538462 0.00000000 1.0 0.50000000 0.38461538 0.00000000 1.0 0.50000000 0.40384615 0.00000000 1.0 0.50000000 0.42307692 0.00000000 1.0 0.50000000 0.44230769 0.00000000 1.0 0.50000000 0.46153846 0.00000000 1.0 0.50000000 0.48076923 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48148148 0.50000000 0.00000000 1.0 0.46296296 0.50000000 0.00000000 1.0 0.44444444 0.50000000 0.00000000 1.0 0.42592593 0.50000000 0.00000000 1.0 0.40740741 0.50000000 0.00000000 1.0 0.38888889 0.50000000 0.00000000 1.0 0.37037037 0.50000000 0.00000000 1.0 0.35185185 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31481481 0.50000000 0.00000000 1.0 0.29629630 0.50000000 0.00000000 1.0 0.27777778 0.50000000 0.00000000 1.0 0.25925926 0.50000000 0.00000000 1.0 0.24074074 0.50000000 0.00000000 1.0 0.22222222 0.50000000 0.00000000 1.0 0.20370370 0.50000000 0.00000000 1.0 0.18518519 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.14814815 0.50000000 0.00000000 1.0 0.12962963 0.50000000 0.00000000 1.0 0.11111111 0.50000000 0.00000000 1.0 0.09259259 0.50000000 0.00000000 1.0 0.07407407 0.50000000 0.00000000 1.0 0.05555556 0.50000000 0.00000000 1.0 0.03703704 0.50000000 0.00000000 1.0 0.01851852 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48076923 0.00000000 1.0 0.00000000 0.46153846 0.00000000 1.0 0.00000000 0.44230769 0.00000000 1.0 0.00000000 0.42307692 0.00000000 1.0 0.00000000 0.40384615 0.00000000 1.0 0.00000000 0.38461538 0.00000000 1.0 0.00000000 0.36538462 0.00000000 1.0 0.00000000 0.34615385 0.00000000 1.0 0.00000000 0.32692308 0.00000000 1.0 0.00000000 0.30769231 0.00000000 1.0 0.00000000 0.28846154 0.00000000 1.0 0.00000000 0.26923077 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23076923 0.00000000 1.0 0.00000000 0.21153846 0.00000000 1.0 0.00000000 0.19230769 0.00000000 1.0 0.00000000 0.17307692 0.00000000 1.0 0.00000000 0.15384615 0.00000000 1.0 0.00000000 0.13461538 0.00000000 1.0 0.00000000 0.11538462 0.00000000 1.0 0.00000000 0.09615385 0.00000000 1.0 0.00000000 0.07692308 0.00000000 1.0 0.00000000 0.05769231 0.00000000 1.0 0.00000000 0.03846154 0.00000000 1.0 0.00000000 0.01923077 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 0.01851852 0.00000000 0.50000000 1.0 0.03703704 0.00000000 0.50000000 1.0 0.05555556 0.00000000 0.50000000 1.0 0.07407407 -0.00000000 0.50000000 1.0 0.09259259 -0.00000000 0.50000000 1.0 0.11111111 -0.00000000 0.50000000 1.0 0.12962963 -0.00000000 0.50000000 1.0 0.14814815 0.00000000 0.50000000 1.0 0.16666667 -0.00000000 0.50000000 1.0 0.18518519 -0.00000000 0.50000000 1.0 0.20370370 -0.00000000 0.50000000 1.0 0.22222222 -0.00000000 0.50000000 1.0 0.24074074 -0.00000000 0.50000000 1.0 0.25925926 -0.00000000 0.50000000 1.0 0.27777778 -0.00000000 0.50000000 1.0 0.29629630 -0.00000000 0.50000000 1.0 0.31481481 -0.00000000 0.50000000 1.0 0.33333333 -0.00000000 0.50000000 1.0 0.35185185 0.00000000 0.50000000 1.0 0.37037037 0.00000000 0.50000000 1.0 0.38888889 0.00000000 0.50000000 1.0 0.40740741 -0.00000000 0.50000000 1.0 0.42592593 0.00000000 0.50000000 1.0 0.44444444 -0.00000000 0.50000000 1.0 0.46296296 -0.00000000 0.50000000 1.0 0.48148148 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01923077 0.50000000 1.0 0.50000000 0.03846154 0.50000000 1.0 0.50000000 0.05769231 0.50000000 1.0 0.50000000 0.07692308 0.50000000 1.0 0.50000000 0.09615385 0.50000000 1.0 0.50000000 0.11538462 0.50000000 1.0 0.50000000 0.13461538 0.50000000 1.0 0.50000000 0.15384615 0.50000000 1.0 0.50000000 0.17307692 0.50000000 1.0 0.50000000 0.19230769 0.50000000 1.0 0.50000000 0.21153846 0.50000000 1.0 0.50000000 0.23076923 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26923077 0.50000000 1.0 0.50000000 0.28846154 0.50000000 1.0 0.50000000 0.30769231 0.50000000 1.0 0.50000000 0.32692308 0.50000000 1.0 0.50000000 0.34615385 0.50000000 1.0 0.50000000 0.36538462 0.50000000 1.0 0.50000000 0.38461538 0.50000000 1.0 0.50000000 0.40384615 0.50000000 1.0 0.50000000 0.42307692 0.50000000 1.0 0.50000000 0.44230769 0.50000000 1.0 0.50000000 0.46153846 0.50000000 1.0 0.50000000 0.48076923 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48148148 0.50000000 0.50000000 1.0 0.46296296 0.50000000 0.50000000 1.0 0.44444444 0.50000000 0.50000000 1.0 0.42592593 0.50000000 0.50000000 1.0 0.40740741 0.50000000 0.50000000 1.0 0.38888889 0.50000000 0.50000000 1.0 0.37037037 0.50000000 0.50000000 1.0 0.35185185 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31481481 0.50000000 0.50000000 1.0 0.29629630 0.50000000 0.50000000 1.0 0.27777778 0.50000000 0.50000000 1.0 0.25925926 0.50000000 0.50000000 1.0 0.24074074 0.50000000 0.50000000 1.0 0.22222222 0.50000000 0.50000000 1.0 0.20370370 0.50000000 0.50000000 1.0 0.18518519 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.14814815 0.50000000 0.50000000 1.0 0.12962963 0.50000000 0.50000000 1.0 0.11111111 0.50000000 0.50000000 1.0 0.09259259 0.50000000 0.50000000 1.0 0.07407407 0.50000000 0.50000000 1.0 0.05555556 0.50000000 0.50000000 1.0 0.03703704 0.50000000 0.50000000 1.0 0.01851852 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.48076923 0.50000000 1.0 -0.00000000 0.46153846 0.50000000 1.0 -0.00000000 0.44230769 0.50000000 1.0 -0.00000000 0.42307692 0.50000000 1.0 -0.00000000 0.40384615 0.50000000 1.0 -0.00000000 0.38461538 0.50000000 1.0 -0.00000000 0.36538462 0.50000000 1.0 -0.00000000 0.34615385 0.50000000 1.0 -0.00000000 0.32692308 0.50000000 1.0 -0.00000000 0.30769231 0.50000000 1.0 -0.00000000 0.28846154 0.50000000 1.0 -0.00000000 0.26923077 0.50000000 1.0 -0.00000000 0.25000000 0.50000000 1.0 -0.00000000 0.23076923 0.50000000 1.0 -0.00000000 0.21153846 0.50000000 1.0 -0.00000000 0.19230769 0.50000000 1.0 -0.00000000 0.17307692 0.50000000 1.0 -0.00000000 0.15384615 0.50000000 1.0 -0.00000000 0.13461538 0.50000000 1.0 -0.00000000 0.11538462 0.50000000 1.0 -0.00000000 0.09615385 0.50000000 1.0 -0.00000000 0.07692308 0.50000000 1.0 -0.00000000 0.05769231 0.50000000 1.0 -0.00000000 0.03846154 0.50000000 1.0 -0.00000000 0.01923077 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