! Pwscf input file created with ciftopw.py ! Compound: SnPSe3 &control calculation = 'bands' prefix = 'SnPSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5112058695310004 celldm(2) = 0.8868342232061466 celldm(3) = 1.5244172418283626 celldm(4) = 0.5659746478395076 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.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 0.02145350 0.52087164 1.0 0.00000000 0.04290701 0.54174328 1.0 0.00000000 0.06436051 0.56261492 1.0 0.00000000 0.08581401 0.58348657 1.0 0.00000000 0.10726752 0.60435821 1.0 0.00000000 0.12872102 0.62522985 1.0 0.00000000 0.15017452 0.64610149 1.0 0.00000000 0.17162803 0.66697313 1.0 0.00000000 0.19308153 0.68784477 1.0 0.00000000 0.21453503 0.70871642 1.0 0.00000000 0.23598854 0.72958806 1.0 0.00000000 0.25744204 0.75045970 1.0 0.00000000 0.27889554 0.77133134 1.0 0.00000000 0.30034905 0.79220298 1.0 0.00000000 0.32180255 0.81307462 1.0 0.00000000 0.34325605 0.83394626 1.0 0.00000000 0.36470956 0.85481791 1.0 0.00000000 0.38616306 0.87568955 1.0 0.00000000 0.40761656 0.89656119 1.0 0.00000000 0.42907007 0.91743283 1.0 0.00000000 0.45052357 0.93830447 1.0 0.00000000 0.47197707 0.95917611 1.0 0.00000000 0.49343058 0.98004775 1.0 0.00000000 0.49343058 0.98004775 1.0 0.00000000 0.49384116 0.95004477 1.0 0.00000000 0.49425175 0.92004179 1.0 0.00000000 0.49466234 0.89003880 1.0 0.00000000 0.49507293 0.86003582 1.0 0.00000000 0.49548352 0.83003283 1.0 0.00000000 0.49589411 0.80002985 1.0 0.00000000 0.49630470 0.77002686 1.0 0.00000000 0.49671529 0.74002388 1.0 0.00000000 0.49712588 0.71002089 1.0 0.00000000 0.49753647 0.68001791 1.0 0.00000000 0.49794705 0.65001492 1.0 0.00000000 0.49835764 0.62001194 1.0 0.00000000 0.49876823 0.59000895 1.0 0.00000000 0.49917882 0.56000597 1.0 0.00000000 0.49958941 0.53000298 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 0.50041059 0.46999702 1.0 0.50000000 0.50082118 0.43999403 1.0 0.50000000 0.50123177 0.40999105 1.0 0.50000000 0.50164236 0.37998806 1.0 0.50000000 0.50205295 0.34998508 1.0 0.50000000 0.50246353 0.31998209 1.0 0.50000000 0.50287412 0.28997911 1.0 0.50000000 0.50328471 0.25997612 1.0 0.50000000 0.50369530 0.22997314 1.0 0.50000000 0.50410589 0.19997015 1.0 0.50000000 0.50451648 0.16996717 1.0 0.50000000 0.50492707 0.13996418 1.0 0.50000000 0.50533766 0.10996120 1.0 0.50000000 0.50574825 0.07995821 1.0 0.50000000 0.50615884 0.04995523 1.0 0.50000000 0.50656942 0.01995225 1.0 0.50000000 0.50656942 0.01995225 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 0.50656942 0.01995225 1.0 0.50000000 0.49343058 0.98004775 1.0 0.50000000 0.47197707 0.95917611 1.0 0.50000000 0.45052357 0.93830447 1.0 0.50000000 0.42907007 0.91743283 1.0 0.50000000 0.40761656 0.89656119 1.0 0.50000000 0.38616306 0.87568955 1.0 0.50000000 0.36470956 0.85481791 1.0 0.50000000 0.34325605 0.83394626 1.0 0.50000000 0.32180255 0.81307462 1.0 0.50000000 0.30034905 0.79220298 1.0 0.50000000 0.27889554 0.77133134 1.0 0.50000000 0.25744204 0.75045970 1.0 0.50000000 0.23598854 0.72958806 1.0 0.50000000 0.21453503 0.70871642 1.0 0.50000000 0.19308153 0.68784477 1.0 0.50000000 0.17162803 0.66697313 1.0 0.50000000 0.15017452 0.64610149 1.0 0.50000000 0.12872102 0.62522985 1.0 0.50000000 0.10726752 0.60435821 1.0 0.50000000 0.08581401 0.58348657 1.0 0.50000000 0.06436051 0.56261492 1.0 0.50000000 0.04290701 0.54174328 1.0 0.50000000 0.02145350 0.52087164 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