! Pwscf input file created with pymatgen.py ! Compound: AlAgS2 &control calculation = 'bands' prefix = 'AlAgS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3243479141985883 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6187347417750690 celldm(5) = -0.6187347417750690 celldm(6) = 0.2374694835501384 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 182.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 281 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.03750000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.08750000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11250000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13750000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16250000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21250000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.23750000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26250000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.28750000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.33750000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36250000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38750000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41250000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46250000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.48750000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01185003 0.01185003 0.50000000 1.0 -0.02370006 0.02370006 0.50000000 1.0 -0.03555008 0.03555008 0.50000000 1.0 -0.04740011 0.04740011 0.50000000 1.0 -0.05925014 0.05925014 0.50000000 1.0 -0.07110017 0.07110017 0.50000000 1.0 -0.08295020 0.08295020 0.50000000 1.0 -0.09480023 0.09480023 0.50000000 1.0 -0.10665025 0.10665025 0.50000000 1.0 -0.11850028 0.11850028 0.50000000 1.0 -0.13035031 0.13035031 0.50000000 1.0 -0.14220034 0.14220034 0.50000000 1.0 -0.15405037 0.15405037 0.50000000 1.0 -0.15405037 0.15405037 0.50000000 1.0 -0.16269911 0.16269911 0.49135126 1.0 -0.17134785 0.17134785 0.48270252 1.0 -0.17999659 0.17999659 0.47405378 1.0 -0.18864533 0.18864533 0.46540504 1.0 -0.19729407 0.19729407 0.45675630 1.0 -0.20594281 0.20594281 0.44810756 1.0 -0.21459155 0.21459155 0.43945881 1.0 -0.22324029 0.22324029 0.43081007 1.0 -0.23188904 0.23188904 0.42216133 1.0 -0.24053778 0.24053778 0.41351259 1.0 -0.24918652 0.24918652 0.40486385 1.0 -0.25783526 0.25783526 0.39621511 1.0 -0.26648400 0.26648400 0.38756637 1.0 -0.27513274 0.27513274 0.37891763 1.0 -0.28378148 0.28378148 0.37026889 1.0 -0.29243022 0.29243022 0.36162015 1.0 -0.30107896 0.30107896 0.35297141 1.0 -0.30972770 0.30972770 0.34432267 1.0 -0.31837644 0.31837644 0.33567392 1.0 -0.32702518 0.32702518 0.32702518 1.0 -0.32702518 0.32702518 0.32702518 1.0 -0.31818667 0.31818667 0.31818667 1.0 -0.30934815 0.30934815 0.30934815 1.0 -0.30050963 0.30050963 0.30050963 1.0 -0.29167111 0.29167111 0.29167111 1.0 -0.28283259 0.28283259 0.28283259 1.0 -0.27399407 0.27399407 0.27399407 1.0 -0.26515555 0.26515555 0.26515555 1.0 -0.25631704 0.25631704 0.25631704 1.0 -0.24747852 0.24747852 0.24747852 1.0 -0.23864000 0.23864000 0.23864000 1.0 -0.22980148 0.22980148 0.22980148 1.0 -0.22096296 0.22096296 0.22096296 1.0 -0.21212444 0.21212444 0.21212444 1.0 -0.20328593 0.20328593 0.20328593 1.0 -0.19444741 0.19444741 0.19444741 1.0 -0.18560889 0.18560889 0.18560889 1.0 -0.17677037 0.17677037 0.17677037 1.0 -0.16793185 0.16793185 0.16793185 1.0 -0.15909333 0.15909333 0.15909333 1.0 -0.15025481 0.15025481 0.15025481 1.0 -0.14141630 0.14141630 0.14141630 1.0 -0.13257778 0.13257778 0.13257778 1.0 -0.12373926 0.12373926 0.12373926 1.0 -0.11490074 0.11490074 0.11490074 1.0 -0.10606222 0.10606222 0.10606222 1.0 -0.09722370 0.09722370 0.09722370 1.0 -0.08838518 0.08838518 0.08838518 1.0 -0.07954667 0.07954667 0.07954667 1.0 -0.07070815 0.07070815 0.07070815 1.0 -0.06186963 0.06186963 0.06186963 1.0 -0.05303111 0.05303111 0.05303111 1.0 -0.04419259 0.04419259 0.04419259 1.0 -0.03535407 0.03535407 0.03535407 1.0 -0.02651556 0.02651556 0.02651556 1.0 -0.01767704 0.01767704 0.01767704 1.0 -0.00883852 0.00883852 0.00883852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.01612903 1.0 0.03225806 0.03225806 -0.03225806 1.0 0.04838710 0.04838710 -0.04838710 1.0 0.06451613 0.06451613 -0.06451613 1.0 0.08064516 0.08064516 -0.08064516 1.0 0.09677419 0.09677419 -0.09677419 1.0 0.11290323 0.11290323 -0.11290323 1.0 0.12903226 0.12903226 -0.12903226 1.0 0.14516129 0.14516129 -0.14516129 1.0 0.16129032 0.16129032 -0.16129032 1.0 0.17741935 0.17741935 -0.17741935 1.0 0.19354839 0.19354839 -0.19354839 1.0 0.20967742 0.20967742 -0.20967742 1.0 0.22580645 0.22580645 -0.22580645 1.0 0.24193548 0.24193548 -0.24193548 1.0 0.25806452 0.25806452 -0.25806452 1.0 0.27419355 0.27419355 -0.27419355 1.0 0.29032258 0.29032258 -0.29032258 1.0 0.30645161 0.30645161 -0.30645161 1.0 0.32258065 0.32258065 -0.32258065 1.0 0.33870968 0.33870968 -0.33870968 1.0 0.35483871 0.35483871 -0.35483871 1.0 0.37096774 0.37096774 -0.37096774 1.0 0.38709677 0.38709677 -0.38709677 1.0 0.40322581 0.40322581 -0.40322581 1.0 0.41935484 0.41935484 -0.41935484 1.0 0.43548387 0.43548387 -0.43548387 1.0 0.45161290 0.45161290 -0.45161290 1.0 0.46774194 0.46774194 -0.46774194 1.0 0.48387097 0.48387097 -0.48387097 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49135126 0.50864874 -0.49135126 1.0 0.48270252 0.51729748 -0.48270252 1.0 0.47405378 0.52594622 -0.47405378 1.0 0.46540504 0.53459496 -0.46540504 1.0 0.45675630 0.54324370 -0.45675630 1.0 0.44810756 0.55189244 -0.44810756 1.0 0.43945881 0.56054119 -0.43945881 1.0 0.43081007 0.56918993 -0.43081007 1.0 0.42216133 0.57783867 -0.42216133 1.0 0.41351259 0.58648741 -0.41351259 1.0 0.40486385 0.59513615 -0.40486385 1.0 0.39621511 0.60378489 -0.39621511 1.0 0.38756637 0.61243363 -0.38756637 1.0 0.37891763 0.62108237 -0.37891763 1.0 0.37026889 0.62973111 -0.37026889 1.0 0.36162015 0.63837985 -0.36162015 1.0 0.35297141 0.64702859 -0.35297141 1.0 0.34432267 0.65567733 -0.34432267 1.0 0.33567392 0.66432608 -0.33567392 1.0 0.32702518 0.67297482 -0.32702518 1.0 0.32702518 0.67297482 -0.32702518 1.0 0.30885712 0.66336510 -0.30885712 1.0 0.29068905 0.65375539 -0.29068905 1.0 0.27252099 0.64414568 -0.27252099 1.0 0.25435292 0.63453597 -0.25435292 1.0 0.23618486 0.62492626 -0.23618486 1.0 0.21801679 0.61531654 -0.21801679 1.0 0.19984872 0.60570683 -0.19984872 1.0 0.18168066 0.59609712 -0.18168066 1.0 0.16351259 0.58648741 -0.16351259 1.0 0.14534453 0.57687770 -0.14534453 1.0 0.12717646 0.56726798 -0.12717646 1.0 0.10900839 0.55765827 -0.10900839 1.0 0.09084033 0.54804856 -0.09084033 1.0 0.07267226 0.53843885 -0.07267226 1.0 0.05450420 0.52882914 -0.05450420 1.0 0.03633613 0.51921942 -0.03633613 1.0 0.01816807 0.50960971 -0.01816807 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00892857 0.49107143 0.00892857 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02678571 0.47321429 0.02678571 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04464286 0.45535714 0.04464286 1.0 0.05357143 0.44642857 0.05357143 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07142857 0.42857143 0.07142857 1.0 0.08035714 0.41964286 0.08035714 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09821429 0.40178571 0.09821429 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11607143 0.38392857 0.11607143 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13392857 0.36607143 0.13392857 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15178571 0.34821429 0.15178571 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16964286 0.33035714 0.16964286 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20535714 0.29464286 0.20535714 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22321429 0.27678571 0.22321429 1.0 0.23214286 0.26785714 0.23214286 1.0 0.24107143 0.25892857 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26250000 0.26250000 0.22979748 1.0 0.27500000 0.27500000 0.20959496 1.0 0.28750000 0.28750000 0.18939244 1.0 0.30000000 0.30000000 0.16918993 1.0 0.31250000 0.31250000 0.14898741 1.0 0.32500000 0.32500000 0.12878489 1.0 0.33750000 0.33750000 0.10858237 1.0 0.35000000 0.35000000 0.08837985 1.0 0.36250000 0.36250000 0.06817733 1.0 0.37500000 0.37500000 0.04797482 1.0 0.38750000 0.38750000 0.02777230 1.0 0.40000000 0.40000000 0.00756978 1.0 0.41250000 0.41250000 -0.01263274 1.0 0.42500000 0.42500000 -0.03283526 1.0 0.43750000 0.43750000 -0.05303778 1.0 0.45000000 0.45000000 -0.07324029 1.0 0.46250000 0.46250000 -0.09344281 1.0 0.47500000 0.47500000 -0.11364533 1.0 0.48750000 0.48750000 -0.13384785 1.0 0.50000000 0.50000000 -0.15405037 1.0 0.50000000 0.50000000 -0.15405037 1.0 0.50000000 0.50000000 -0.16686332 1.0 0.50000000 0.50000000 -0.17967627 1.0 0.50000000 0.50000000 -0.19248922 1.0 0.50000000 0.50000000 -0.20530217 1.0 0.50000000 0.50000000 -0.21811511 1.0 0.50000000 0.50000000 -0.23092806 1.0 0.50000000 0.50000000 -0.24374101 1.0 0.50000000 0.50000000 -0.25655396 1.0 0.50000000 0.50000000 -0.26936691 1.0 0.50000000 0.50000000 -0.28217986 1.0 0.50000000 0.50000000 -0.29499281 1.0 0.50000000 0.50000000 -0.30780576 1.0 0.50000000 0.50000000 -0.32061871 1.0 0.50000000 0.50000000 -0.33343166 1.0 0.50000000 0.50000000 -0.34624461 1.0 0.50000000 0.50000000 -0.35905756 1.0 0.50000000 0.50000000 -0.37187051 1.0 0.50000000 0.50000000 -0.38468346 1.0 0.50000000 0.50000000 -0.39749641 1.0 0.50000000 0.50000000 -0.41030935 1.0 0.50000000 0.50000000 -0.42312230 1.0 0.50000000 0.50000000 -0.43593525 1.0 0.50000000 0.50000000 -0.44874820 1.0 0.50000000 0.50000000 -0.46156115 1.0 0.50000000 0.50000000 -0.47437410 1.0 0.50000000 0.50000000 -0.48718705 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0