! Pwscf input file created with ciftopw.py ! Compound: PPbSe3 &control calculation = 'bands' prefix = 'PPbSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4412860079380003 celldm(2) = 0.9025124313007066 celldm(3) = 1.5375228236868881 celldm(4) = 0.5652458095161944 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 212.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 188 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02134647 0.52055567 1.0 0.00000000 0.04269293 0.54111135 1.0 0.00000000 0.06403940 0.56166702 1.0 0.00000000 0.08538587 0.58222270 1.0 0.00000000 0.10673233 0.60277837 1.0 0.00000000 0.12807880 0.62333404 1.0 0.00000000 0.14942526 0.64388972 1.0 0.00000000 0.17077173 0.66444539 1.0 0.00000000 0.19211820 0.68500107 1.0 0.00000000 0.21346466 0.70555674 1.0 0.00000000 0.23481113 0.72611241 1.0 0.00000000 0.25615760 0.74666809 1.0 0.00000000 0.27750406 0.76722376 1.0 0.00000000 0.29885053 0.78777944 1.0 0.00000000 0.32019699 0.80833511 1.0 0.00000000 0.34154346 0.82889078 1.0 0.00000000 0.36288993 0.84944646 1.0 0.00000000 0.38423639 0.87000213 1.0 0.00000000 0.40558286 0.89055781 1.0 0.00000000 0.42692933 0.91111348 1.0 0.00000000 0.44827579 0.93166915 1.0 0.00000000 0.46962226 0.95222483 1.0 0.00000000 0.49096872 0.97278050 1.0 0.00000000 0.49096872 0.97278050 1.0 0.00000000 0.49153318 0.94323172 1.0 0.00000000 0.49209763 0.91368294 1.0 0.00000000 0.49266209 0.88413416 1.0 0.00000000 0.49322654 0.85458538 1.0 0.00000000 0.49379100 0.82503660 1.0 0.00000000 0.49435545 0.79548781 1.0 0.00000000 0.49491991 0.76593903 1.0 0.00000000 0.49548436 0.73639025 1.0 0.00000000 0.49604882 0.70684147 1.0 0.00000000 0.49661327 0.67729269 1.0 0.00000000 0.49717773 0.64774391 1.0 0.00000000 0.49774218 0.61819513 1.0 0.00000000 0.49830664 0.58864634 1.0 0.00000000 0.49887109 0.55909756 1.0 0.00000000 0.49943555 0.52954878 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02380952 0.50000000 0.50000000 1.0 0.04761905 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.09523810 0.50000000 0.50000000 1.0 0.11904762 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.19047619 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23809524 0.50000000 0.50000000 1.0 0.26190476 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30952381 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.38095238 0.50000000 0.50000000 1.0 0.40476190 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.45238095 0.50000000 0.50000000 1.0 0.47619048 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50056445 0.47045122 1.0 0.50000000 0.50112891 0.44090244 1.0 0.50000000 0.50169336 0.41135366 1.0 0.50000000 0.50225782 0.38180487 1.0 0.50000000 0.50282227 0.35225609 1.0 0.50000000 0.50338673 0.32270731 1.0 0.50000000 0.50395118 0.29315853 1.0 0.50000000 0.50451564 0.26360975 1.0 0.50000000 0.50508009 0.23406097 1.0 0.50000000 0.50564455 0.20451219 1.0 0.50000000 0.50620900 0.17496340 1.0 0.50000000 0.50677346 0.14541462 1.0 0.50000000 0.50733791 0.11586584 1.0 0.50000000 0.50790237 0.08631706 1.0 0.50000000 0.50846682 0.05676828 1.0 0.50000000 0.50903128 0.02721950 1.0 0.50000000 0.50903128 0.02721950 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.47619048 0.50000000 -0.00000000 1.0 0.45238095 0.50000000 -0.00000000 1.0 0.42857143 0.50000000 -0.00000000 1.0 0.40476190 0.50000000 -0.00000000 1.0 0.38095238 0.50000000 -0.00000000 1.0 0.35714286 0.50000000 -0.00000000 1.0 0.33333333 0.50000000 -0.00000000 1.0 0.30952381 0.50000000 -0.00000000 1.0 0.28571429 0.50000000 -0.00000000 1.0 0.26190476 0.50000000 -0.00000000 1.0 0.23809524 0.50000000 -0.00000000 1.0 0.21428571 0.50000000 -0.00000000 1.0 0.19047619 0.50000000 -0.00000000 1.0 0.16666667 0.50000000 -0.00000000 1.0 0.14285714 0.50000000 -0.00000000 1.0 0.11904762 0.50000000 -0.00000000 1.0 0.09523810 0.50000000 -0.00000000 1.0 0.07142857 0.50000000 -0.00000000 1.0 0.04761905 0.50000000 -0.00000000 1.0 0.02380952 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50903128 0.02721950 1.0 0.50000000 0.49096872 0.97278050 1.0 0.50000000 0.46962226 0.95222483 1.0 0.50000000 0.44827579 0.93166915 1.0 0.50000000 0.42692933 0.91111348 1.0 0.50000000 0.40558286 0.89055781 1.0 0.50000000 0.38423639 0.87000213 1.0 0.50000000 0.36288993 0.84944646 1.0 0.50000000 0.34154346 0.82889078 1.0 0.50000000 0.32019699 0.80833511 1.0 0.50000000 0.29885053 0.78777944 1.0 0.50000000 0.27750406 0.76722376 1.0 0.50000000 0.25615760 0.74666809 1.0 0.50000000 0.23481113 0.72611241 1.0 0.50000000 0.21346466 0.70555674 1.0 0.50000000 0.19211820 0.68500107 1.0 0.50000000 0.17077173 0.66444539 1.0 0.50000000 0.14942526 0.64388972 1.0 0.50000000 0.12807880 0.62333404 1.0 0.50000000 0.10673233 0.60277837 1.0 0.50000000 0.08538587 0.58222270 1.0 0.50000000 0.06403940 0.56166702 1.0 0.50000000 0.04269293 0.54111135 1.0 0.50000000 0.02134647 0.52055567 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02380952 0.00000000 0.50000000 1.0 0.04761905 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.09523810 0.00000000 0.50000000 1.0 0.11904762 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.19047619 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23809524 0.00000000 0.50000000 1.0 0.26190476 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30952381 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.38095238 0.00000000 0.50000000 1.0 0.40476190 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.45238095 0.00000000 0.50000000 1.0 0.47619048 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0