! Pwscf input file created with ciftopw.py ! Compound: Pb3SO6 &control calculation = 'bands' prefix = 'Pb3SO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5344821992218485 celldm(2) = 1.0000000000000002 celldm(3) = 0.7923220118280201 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2083053092253868 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 0.01532603 0.01532603 0.00000000 1.0 0.03065205 0.03065205 0.00000000 1.0 0.04597808 0.04597808 0.00000000 1.0 0.06130410 0.06130410 0.00000000 1.0 0.07663013 0.07663013 0.00000000 1.0 0.09195616 0.09195616 0.00000000 1.0 0.10728218 0.10728218 0.00000000 1.0 0.12260821 0.12260821 0.00000000 1.0 0.13793423 0.13793423 0.00000000 1.0 0.15326026 0.15326026 0.00000000 1.0 0.16858629 0.16858629 0.00000000 1.0 0.18391231 0.18391231 0.00000000 1.0 0.19923834 0.19923834 0.00000000 1.0 0.21456436 0.21456436 0.00000000 1.0 0.22989039 0.22989039 0.00000000 1.0 0.24521642 0.24521642 0.00000000 1.0 0.26054244 0.26054244 0.00000000 1.0 0.27586847 0.27586847 0.00000000 1.0 0.29119449 0.29119449 0.00000000 1.0 0.30652052 0.30652052 0.00000000 1.0 0.32184654 0.32184654 0.00000000 1.0 0.33717257 0.33717257 0.00000000 1.0 0.35249860 0.35249860 0.00000000 1.0 0.36782462 0.36782462 0.00000000 1.0 0.38315065 0.38315065 0.00000000 1.0 0.39847667 0.39847667 0.00000000 1.0 0.41380270 0.41380270 0.00000000 1.0 0.41380270 0.41380270 0.00000000 1.0 0.38946137 0.41887313 0.00000000 1.0 0.36512003 0.42394356 0.00000000 1.0 0.34077869 0.42901399 0.00000000 1.0 0.31643736 0.43408442 0.00000000 1.0 0.29209602 0.43915485 0.00000000 1.0 0.26775469 0.44422528 0.00000000 1.0 0.24341335 0.44929571 0.00000000 1.0 0.21907202 0.45436614 0.00000000 1.0 0.19473068 0.45943656 0.00000000 1.0 0.17038935 0.46450699 0.00000000 1.0 0.14604801 0.46957742 0.00000000 1.0 0.12170668 0.47464785 0.00000000 1.0 0.09736534 0.47971828 0.00000000 1.0 0.07302401 0.48478871 0.00000000 1.0 0.04868267 0.48985914 0.00000000 1.0 0.02434134 0.49492957 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01923077 1.0 -0.00000000 0.50000000 0.03846154 1.0 -0.00000000 0.50000000 0.05769231 1.0 -0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.09615385 1.0 -0.00000000 0.50000000 0.11538462 1.0 -0.00000000 0.50000000 0.13461538 1.0 -0.00000000 0.50000000 0.15384615 1.0 -0.00000000 0.50000000 0.17307692 1.0 -0.00000000 0.50000000 0.19230769 1.0 -0.00000000 0.50000000 0.21153846 1.0 -0.00000000 0.50000000 0.23076923 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.28846154 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.32692308 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.36538462 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.40384615 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.44230769 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.48076923 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02434134 0.49492957 0.50000000 1.0 0.04868267 0.48985914 0.50000000 1.0 0.07302401 0.48478871 0.50000000 1.0 0.09736534 0.47971828 0.50000000 1.0 0.12170668 0.47464785 0.50000000 1.0 0.14604801 0.46957742 0.50000000 1.0 0.17038935 0.46450699 0.50000000 1.0 0.19473068 0.45943656 0.50000000 1.0 0.21907202 0.45436614 0.50000000 1.0 0.24341335 0.44929571 0.50000000 1.0 0.26775469 0.44422528 0.50000000 1.0 0.29209602 0.43915485 0.50000000 1.0 0.31643736 0.43408442 0.50000000 1.0 0.34077869 0.42901399 0.50000000 1.0 0.36512003 0.42394356 0.50000000 1.0 0.38946137 0.41887313 0.50000000 1.0 0.41380270 0.41380270 0.50000000 1.0 0.41380270 0.41380270 0.50000000 1.0 0.39847667 0.39847667 0.50000000 1.0 0.38315065 0.38315065 0.50000000 1.0 0.36782462 0.36782462 0.50000000 1.0 0.35249860 0.35249860 0.50000000 1.0 0.33717257 0.33717257 0.50000000 1.0 0.32184654 0.32184654 0.50000000 1.0 0.30652052 0.30652052 0.50000000 1.0 0.29119449 0.29119449 0.50000000 1.0 0.27586847 0.27586847 0.50000000 1.0 0.26054244 0.26054244 0.50000000 1.0 0.24521642 0.24521642 0.50000000 1.0 0.22989039 0.22989039 0.50000000 1.0 0.21456436 0.21456436 0.50000000 1.0 0.19923834 0.19923834 0.50000000 1.0 0.18391231 0.18391231 0.50000000 1.0 0.16858629 0.16858629 0.50000000 1.0 0.15326026 0.15326026 0.50000000 1.0 0.13793423 0.13793423 0.50000000 1.0 0.12260821 0.12260821 0.50000000 1.0 0.10728218 0.10728218 0.50000000 1.0 0.09195616 0.09195616 0.50000000 1.0 0.07663013 0.07663013 0.50000000 1.0 0.06130410 0.06130410 0.50000000 1.0 0.04597808 0.04597808 0.50000000 1.0 0.03065205 0.03065205 0.50000000 1.0 0.01532603 0.01532603 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.28846154 1.0 -0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.19230769 1.0 -0.00000000 0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.11538462 1.0 -0.00000000 0.00000000 0.09615385 1.0 0.00000000 -0.00000000 0.07692308 1.0 0.00000000 -0.00000000 0.05769231 1.0 -0.00000000 0.00000000 0.03846154 1.0 0.00000000 -0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01851852 0.01851852 0.00000000 1.0 -0.03703704 0.03703704 0.00000000 1.0 -0.05555556 0.05555556 0.00000000 1.0 -0.07407407 0.07407407 0.00000000 1.0 -0.09259259 0.09259259 0.00000000 1.0 -0.11111111 0.11111111 0.00000000 1.0 -0.12962963 0.12962963 0.00000000 1.0 -0.14814815 0.14814815 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18518519 0.18518519 0.00000000 1.0 -0.20370370 0.20370370 0.00000000 1.0 -0.22222222 0.22222222 0.00000000 1.0 -0.24074074 0.24074074 0.00000000 1.0 -0.25925926 0.25925926 0.00000000 1.0 -0.27777778 0.27777778 0.00000000 1.0 -0.29629630 0.29629630 0.00000000 1.0 -0.31481481 0.31481481 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35185185 0.35185185 0.00000000 1.0 -0.37037037 0.37037037 0.00000000 1.0 -0.38888889 0.38888889 0.00000000 1.0 -0.40740741 0.40740741 0.00000000 1.0 -0.42592593 0.42592593 0.00000000 1.0 -0.44444444 0.44444444 0.00000000 1.0 -0.46296296 0.46296296 0.00000000 1.0 -0.48148148 0.48148148 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48563378 0.51436622 0.00000000 1.0 -0.47126757 0.52873243 0.00000000 1.0 -0.45690135 0.54309865 0.00000000 1.0 -0.44253513 0.55746487 0.00000000 1.0 -0.42816892 0.57183108 0.00000000 1.0 -0.41380270 0.58619730 0.00000000 1.0 -0.41380270 0.58619730 0.00000000 1.0 -0.41380270 0.58619730 0.01923077 1.0 -0.41380270 0.58619730 0.03846154 1.0 -0.41380270 0.58619730 0.05769231 1.0 -0.41380270 0.58619730 0.07692308 1.0 -0.41380270 0.58619730 0.09615385 1.0 -0.41380270 0.58619730 0.11538462 1.0 -0.41380270 0.58619730 0.13461538 1.0 -0.41380270 0.58619730 0.15384615 1.0 -0.41380270 0.58619730 0.17307692 1.0 -0.41380270 0.58619730 0.19230769 1.0 -0.41380270 0.58619730 0.21153846 1.0 -0.41380270 0.58619730 0.23076923 1.0 -0.41380270 0.58619730 0.25000000 1.0 -0.41380270 0.58619730 0.26923077 1.0 -0.41380270 0.58619730 0.28846154 1.0 -0.41380270 0.58619730 0.30769231 1.0 -0.41380270 0.58619730 0.32692308 1.0 -0.41380270 0.58619730 0.34615385 1.0 -0.41380270 0.58619730 0.36538462 1.0 -0.41380270 0.58619730 0.38461538 1.0 -0.41380270 0.58619730 0.40384615 1.0 -0.41380270 0.58619730 0.42307692 1.0 -0.41380270 0.58619730 0.44230769 1.0 -0.41380270 0.58619730 0.46153846 1.0 -0.41380270 0.58619730 0.48076923 1.0 -0.41380270 0.58619730 0.50000000 1.0 -0.41380270 0.58619730 0.50000000 1.0 -0.42816892 0.57183108 0.50000000 1.0 -0.44253513 0.55746487 0.50000000 1.0 -0.45690135 0.54309865 0.50000000 1.0 -0.47126757 0.52873243 0.50000000 1.0 -0.48563378 0.51436622 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48076923 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.44230769 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.40384615 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.36538462 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.32692308 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.28846154 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.21153846 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.17307692 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.13461538 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.09615385 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.05769231 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.01923077 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0