! Pwscf input file created with ciftopw.py ! Compound: KAg3S2 &control calculation = 'bands' prefix = 'KAg3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.4597804404034811 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.4999999999999999 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-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 181 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.01923077 1.0 0.03846154 0.00000000 0.03846154 1.0 0.05769231 0.00000000 0.05769231 1.0 0.07692308 0.00000000 0.07692308 1.0 0.09615385 0.00000000 0.09615385 1.0 0.11538462 0.00000000 0.11538462 1.0 0.13461538 0.00000000 0.13461538 1.0 0.15384615 0.00000000 0.15384615 1.0 0.17307692 0.00000000 0.17307692 1.0 0.19230769 0.00000000 0.19230769 1.0 0.21153846 0.00000000 0.21153846 1.0 0.23076923 0.00000000 0.23076923 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26923077 0.00000000 0.26923077 1.0 0.28846154 0.00000000 0.28846154 1.0 0.30769231 0.00000000 0.30769231 1.0 0.32692308 0.00000000 0.32692308 1.0 0.34615385 0.00000000 0.34615385 1.0 0.36538462 0.00000000 0.36538462 1.0 0.38461538 0.00000000 0.38461538 1.0 0.40384615 0.00000000 0.40384615 1.0 0.42307692 0.00000000 0.42307692 1.0 0.44230769 0.00000000 0.44230769 1.0 0.46153846 0.00000000 0.46153846 1.0 0.48076923 0.00000000 0.48076923 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01923077 0.51923077 1.0 0.50000000 0.03846154 0.53846154 1.0 0.50000000 0.05769231 0.55769231 1.0 0.50000000 0.07692308 0.57692308 1.0 0.50000000 0.09615385 0.59615385 1.0 0.50000000 0.11538462 0.61538462 1.0 0.50000000 0.13461538 0.63461538 1.0 0.50000000 0.15384615 0.65384615 1.0 0.50000000 0.17307692 0.67307692 1.0 0.50000000 0.19230769 0.69230769 1.0 0.50000000 0.21153846 0.71153846 1.0 0.50000000 0.23076923 0.73076923 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.48750000 0.26250000 0.75000000 1.0 0.47500000 0.27500000 0.75000000 1.0 0.46250000 0.28750000 0.75000000 1.0 0.45000000 0.30000000 0.75000000 1.0 0.43750000 0.31250000 0.75000000 1.0 0.42500000 0.32500000 0.75000000 1.0 0.41250000 0.33750000 0.75000000 1.0 0.40000000 0.35000000 0.75000000 1.0 0.38750000 0.36250000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.36160714 0.36160714 0.72321429 1.0 0.34821429 0.34821429 0.69642857 1.0 0.33482143 0.33482143 0.66964286 1.0 0.32142857 0.32142857 0.64285714 1.0 0.30803571 0.30803571 0.61607143 1.0 0.29464286 0.29464286 0.58928571 1.0 0.28125000 0.28125000 0.56250000 1.0 0.26785714 0.26785714 0.53571429 1.0 0.25446429 0.25446429 0.50892857 1.0 0.24107143 0.24107143 0.48214286 1.0 0.22767857 0.22767857 0.45535714 1.0 0.21428571 0.21428571 0.42857143 1.0 0.20089286 0.20089286 0.40178571 1.0 0.18750000 0.18750000 0.37500000 1.0 0.17410714 0.17410714 0.34821429 1.0 0.16071429 0.16071429 0.32142857 1.0 0.14732143 0.14732143 0.29464286 1.0 0.13392857 0.13392857 0.26785714 1.0 0.12053571 0.12053571 0.24107143 1.0 0.10714286 0.10714286 0.21428571 1.0 0.09375000 0.09375000 0.18750000 1.0 0.08035714 0.08035714 0.16071429 1.0 0.06696429 0.06696429 0.13392857 1.0 0.05357143 0.05357143 0.10714286 1.0 0.04017857 0.04017857 0.08035714 1.0 0.02678571 0.02678571 0.05357143 1.0 0.01339286 0.01339286 0.02678571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.02173913 1.0 0.04347826 0.04347826 0.04347826 1.0 0.06521739 0.06521739 0.06521739 1.0 0.08695652 0.08695652 0.08695652 1.0 0.10869565 0.10869565 0.10869565 1.0 0.13043478 0.13043478 0.13043478 1.0 0.15217391 0.15217391 0.15217391 1.0 0.17391304 0.17391304 0.17391304 1.0 0.19565217 0.19565217 0.19565217 1.0 0.21739130 0.21739130 0.21739130 1.0 0.23913043 0.23913043 0.23913043 1.0 0.26086957 0.26086957 0.26086957 1.0 0.28260870 0.28260870 0.28260870 1.0 0.30434783 0.30434783 0.30434783 1.0 0.32608696 0.32608696 0.32608696 1.0 0.34782609 0.34782609 0.34782609 1.0 0.36956522 0.36956522 0.36956522 1.0 0.39130435 0.39130435 0.39130435 1.0 0.41304348 0.41304348 0.41304348 1.0 0.43478261 0.43478261 0.43478261 1.0 0.45652174 0.45652174 0.45652174 1.0 0.47826087 0.47826087 0.47826087 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50781250 0.48437500 0.50781250 1.0 0.51562500 0.46875000 0.51562500 1.0 0.52343750 0.45312500 0.52343750 1.0 0.53125000 0.43750000 0.53125000 1.0 0.53906250 0.42187500 0.53906250 1.0 0.54687500 0.40625000 0.54687500 1.0 0.55468750 0.39062500 0.55468750 1.0 0.56250000 0.37500000 0.56250000 1.0 0.57031250 0.35937500 0.57031250 1.0 0.57812500 0.34375000 0.57812500 1.0 0.58593750 0.32812500 0.58593750 1.0 0.59375000 0.31250000 0.59375000 1.0 0.60156250 0.29687500 0.60156250 1.0 0.60937500 0.28125000 0.60937500 1.0 0.61718750 0.26562500 0.61718750 1.0 0.62500000 0.25000000 0.62500000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61250000 0.25000000 0.63750000 1.0 0.60000000 0.25000000 0.65000000 1.0 0.58750000 0.25000000 0.66250000 1.0 0.57500000 0.25000000 0.67500000 1.0 0.56250000 0.25000000 0.68750000 1.0 0.55000000 0.25000000 0.70000000 1.0 0.53750000 0.25000000 0.71250000 1.0 0.52500000 0.25000000 0.72500000 1.0 0.51250000 0.25000000 0.73750000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.26315789 0.73684211 1.0 0.50000000 0.27631579 0.72368421 1.0 0.50000000 0.28947368 0.71052632 1.0 0.50000000 0.30263158 0.69736842 1.0 0.50000000 0.31578947 0.68421053 1.0 0.50000000 0.32894737 0.67105263 1.0 0.50000000 0.34210526 0.65789474 1.0 0.50000000 0.35526316 0.64473684 1.0 0.50000000 0.36842105 0.63157895 1.0 0.50000000 0.38157895 0.61842105 1.0 0.50000000 0.39473684 0.60526316 1.0 0.50000000 0.40789474 0.59210526 1.0 0.50000000 0.42105263 0.57894737 1.0 0.50000000 0.43421053 0.56578947 1.0 0.50000000 0.44736842 0.55263158 1.0 0.50000000 0.46052632 0.53947368 1.0 0.50000000 0.47368421 0.52631579 1.0 0.50000000 0.48684211 0.51315789 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49218750 0.49218750 0.51562500 1.0 0.48437500 0.48437500 0.53125000 1.0 0.47656250 0.47656250 0.54687500 1.0 0.46875000 0.46875000 0.56250000 1.0 0.46093750 0.46093750 0.57812500 1.0 0.45312500 0.45312500 0.59375000 1.0 0.44531250 0.44531250 0.60937500 1.0 0.43750000 0.43750000 0.62500000 1.0 0.42968750 0.42968750 0.64062500 1.0 0.42187500 0.42187500 0.65625000 1.0 0.41406250 0.41406250 0.67187500 1.0 0.40625000 0.40625000 0.68750000 1.0 0.39843750 0.39843750 0.70312500 1.0 0.39062500 0.39062500 0.71875000 1.0 0.38281250 0.38281250 0.73437500 1.0 0.37500000 0.37500000 0.75000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61250000 0.22500000 0.61250000 1.0 0.60000000 0.20000000 0.60000000 1.0 0.58750000 0.17500000 0.58750000 1.0 0.57500000 0.15000000 0.57500000 1.0 0.56250000 0.12500000 0.56250000 1.0 0.55000000 0.10000000 0.55000000 1.0 0.53750000 0.07500000 0.53750000 1.0 0.52500000 0.05000000 0.52500000 1.0 0.51250000 0.02500000 0.51250000 1.0 0.50000000 0.00000000 0.50000000 1.0