! Pwscf input file created with ciftopw.py ! Compound: BaZnSO &control calculation = 'bands' prefix = 'BaZnSO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7091813523579145 celldm(2) = 1.0000000000000002 celldm(3) = 0.9096100226441979 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8264839944091867 nat = 8 ntyp = 4 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00622159 0.00622159 0.00000000 1.0 0.01244318 0.01244318 0.00000000 1.0 0.01866477 0.01866477 0.00000000 1.0 0.02488636 0.02488636 0.00000000 1.0 0.03110795 0.03110795 0.00000000 1.0 0.03732955 0.03732955 0.00000000 1.0 0.04355114 0.04355114 0.00000000 1.0 0.04977273 0.04977273 0.00000000 1.0 0.05599432 0.05599432 0.00000000 1.0 0.06221591 0.06221591 0.00000000 1.0 0.06843750 0.06843750 0.00000000 1.0 0.07465909 0.07465909 0.00000000 1.0 0.08088068 0.08088068 0.00000000 1.0 0.08710227 0.08710227 0.00000000 1.0 0.09332386 0.09332386 0.00000000 1.0 0.09954546 0.09954546 0.00000000 1.0 0.10576705 0.10576705 0.00000000 1.0 0.11198864 0.11198864 0.00000000 1.0 0.11821023 0.11821023 0.00000000 1.0 0.12443182 0.12443182 0.00000000 1.0 0.13065341 0.13065341 0.00000000 1.0 0.13687500 0.13687500 0.00000000 1.0 0.14309659 0.14309659 0.00000000 1.0 0.14931818 0.14931818 0.00000000 1.0 0.15553977 0.15553977 0.00000000 1.0 0.16176137 0.16176137 0.00000000 1.0 0.16798296 0.16798296 0.00000000 1.0 0.17420455 0.17420455 0.00000000 1.0 0.18042614 0.18042614 0.00000000 1.0 0.18664773 0.18664773 0.00000000 1.0 0.19286932 0.19286932 0.00000000 1.0 0.19909091 0.19909091 0.00000000 1.0 0.20531250 0.20531250 0.00000000 1.0 0.21153409 0.21153409 0.00000000 1.0 0.21775568 0.21775568 0.00000000 1.0 0.22397728 0.22397728 0.00000000 1.0 0.23019887 0.23019887 0.00000000 1.0 0.23642046 0.23642046 0.00000000 1.0 0.24264205 0.24264205 0.00000000 1.0 0.24886364 0.24886364 0.00000000 1.0 0.25508523 0.25508523 0.00000000 1.0 0.26130682 0.26130682 0.00000000 1.0 0.26752841 0.26752841 0.00000000 1.0 0.27375000 0.27375000 0.00000000 1.0 0.27375000 0.27375000 0.00000000 1.0 0.25269231 0.29115385 0.00000000 1.0 0.23163462 0.30855770 0.00000000 1.0 0.21057693 0.32596154 0.00000000 1.0 0.18951923 0.34336539 0.00000000 1.0 0.16846154 0.36076923 0.00000000 1.0 0.14740385 0.37817308 0.00000000 1.0 0.12634616 0.39557692 0.00000000 1.0 0.10528846 0.41298077 0.00000000 1.0 0.08423077 0.43038462 0.00000000 1.0 0.06317308 0.44778846 0.00000000 1.0 0.04211539 0.46519231 0.00000000 1.0 0.02105769 0.48259615 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 0.02105769 0.48259615 0.50000000 1.0 0.04211539 0.46519231 0.50000000 1.0 0.06317308 0.44778846 0.50000000 1.0 0.08423077 0.43038462 0.50000000 1.0 0.10528846 0.41298077 0.50000000 1.0 0.12634616 0.39557692 0.50000000 1.0 0.14740385 0.37817308 0.50000000 1.0 0.16846154 0.36076923 0.50000000 1.0 0.18951923 0.34336539 0.50000000 1.0 0.21057693 0.32596154 0.50000000 1.0 0.23163462 0.30855770 0.50000000 1.0 0.25269231 0.29115385 0.50000000 1.0 0.27375000 0.27375000 0.50000000 1.0 0.27375000 0.27375000 0.50000000 1.0 0.26752841 0.26752841 0.50000000 1.0 0.26130682 0.26130682 0.50000000 1.0 0.25508523 0.25508523 0.50000000 1.0 0.24886364 0.24886364 0.50000000 1.0 0.24264205 0.24264205 0.50000000 1.0 0.23642046 0.23642046 0.50000000 1.0 0.23019887 0.23019887 0.50000000 1.0 0.22397728 0.22397728 0.50000000 1.0 0.21775568 0.21775568 0.50000000 1.0 0.21153409 0.21153409 0.50000000 1.0 0.20531250 0.20531250 0.50000000 1.0 0.19909091 0.19909091 0.50000000 1.0 0.19286932 0.19286932 0.50000000 1.0 0.18664773 0.18664773 0.50000000 1.0 0.18042614 0.18042614 0.50000000 1.0 0.17420455 0.17420455 0.50000000 1.0 0.16798296 0.16798296 0.50000000 1.0 0.16176137 0.16176137 0.50000000 1.0 0.15553977 0.15553977 0.50000000 1.0 0.14931818 0.14931818 0.50000000 1.0 0.14309659 0.14309659 0.50000000 1.0 0.13687500 0.13687500 0.50000000 1.0 0.13065341 0.13065341 0.50000000 1.0 0.12443182 0.12443182 0.50000000 1.0 0.11821023 0.11821023 0.50000000 1.0 0.11198864 0.11198864 0.50000000 1.0 0.10576705 0.10576705 0.50000000 1.0 0.09954546 0.09954546 0.50000000 1.0 0.09332386 0.09332386 0.50000000 1.0 0.08710227 0.08710227 0.50000000 1.0 0.08088068 0.08088068 0.50000000 1.0 0.07465909 0.07465909 0.50000000 1.0 0.06843750 0.06843750 0.50000000 1.0 0.06221591 0.06221591 0.50000000 1.0 0.05599432 0.05599432 0.50000000 1.0 0.04977273 0.04977273 0.50000000 1.0 0.04355114 0.04355114 0.50000000 1.0 0.03732955 0.03732955 0.50000000 1.0 0.03110795 0.03110795 0.50000000 1.0 0.02488636 0.02488636 0.50000000 1.0 0.01866477 0.01866477 0.50000000 1.0 0.01244318 0.01244318 0.50000000 1.0 0.00622159 0.00622159 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 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49371528 0.50628472 0.00000000 1.0 -0.48743056 0.51256944 0.00000000 1.0 -0.48114583 0.51885417 0.00000000 1.0 -0.47486111 0.52513889 0.00000000 1.0 -0.46857639 0.53142361 0.00000000 1.0 -0.46229167 0.53770833 0.00000000 1.0 -0.45600695 0.54399305 0.00000000 1.0 -0.44972222 0.55027778 0.00000000 1.0 -0.44343750 0.55656250 0.00000000 1.0 -0.43715278 0.56284722 0.00000000 1.0 -0.43086806 0.56913194 0.00000000 1.0 -0.42458333 0.57541667 0.00000000 1.0 -0.41829861 0.58170139 0.00000000 1.0 -0.41201389 0.58798611 0.00000000 1.0 -0.40572917 0.59427083 0.00000000 1.0 -0.39944445 0.60055555 0.00000000 1.0 -0.39315972 0.60684028 0.00000000 1.0 -0.38687500 0.61312500 0.00000000 1.0 -0.38059028 0.61940972 0.00000000 1.0 -0.37430556 0.62569444 0.00000000 1.0 -0.36802084 0.63197916 0.00000000 1.0 -0.36173611 0.63826389 0.00000000 1.0 -0.35545139 0.64454861 0.00000000 1.0 -0.34916667 0.65083333 0.00000000 1.0 -0.34288195 0.65711805 0.00000000 1.0 -0.33659722 0.66340278 0.00000000 1.0 -0.33031250 0.66968750 0.00000000 1.0 -0.32402778 0.67597222 0.00000000 1.0 -0.31774306 0.68225694 0.00000000 1.0 -0.31145834 0.68854166 0.00000000 1.0 -0.30517361 0.69482639 0.00000000 1.0 -0.29888889 0.70111111 0.00000000 1.0 -0.29260417 0.70739583 0.00000000 1.0 -0.28631945 0.71368055 0.00000000 1.0 -0.28003473 0.71996527 0.00000000 1.0 -0.27375000 0.72625000 0.00000000 1.0 -0.27375000 0.72625000 0.00000000 1.0 -0.27375000 0.72625000 0.01923077 1.0 -0.27375000 0.72625000 0.03846154 1.0 -0.27375000 0.72625000 0.05769231 1.0 -0.27375000 0.72625000 0.07692308 1.0 -0.27375000 0.72625000 0.09615385 1.0 -0.27375000 0.72625000 0.11538462 1.0 -0.27375000 0.72625000 0.13461538 1.0 -0.27375000 0.72625000 0.15384615 1.0 -0.27375000 0.72625000 0.17307692 1.0 -0.27375000 0.72625000 0.19230769 1.0 -0.27375000 0.72625000 0.21153846 1.0 -0.27375000 0.72625000 0.23076923 1.0 -0.27375000 0.72625000 0.25000000 1.0 -0.27375000 0.72625000 0.26923077 1.0 -0.27375000 0.72625000 0.28846154 1.0 -0.27375000 0.72625000 0.30769231 1.0 -0.27375000 0.72625000 0.32692308 1.0 -0.27375000 0.72625000 0.34615385 1.0 -0.27375000 0.72625000 0.36538462 1.0 -0.27375000 0.72625000 0.38461538 1.0 -0.27375000 0.72625000 0.40384615 1.0 -0.27375000 0.72625000 0.42307692 1.0 -0.27375000 0.72625000 0.44230769 1.0 -0.27375000 0.72625000 0.46153846 1.0 -0.27375000 0.72625000 0.48076923 1.0 -0.27375000 0.72625000 0.50000000 1.0 -0.27375000 0.72625000 0.50000000 1.0 -0.28003473 0.71996527 0.50000000 1.0 -0.28631945 0.71368055 0.50000000 1.0 -0.29260417 0.70739583 0.50000000 1.0 -0.29888889 0.70111111 0.50000000 1.0 -0.30517361 0.69482639 0.50000000 1.0 -0.31145834 0.68854166 0.50000000 1.0 -0.31774306 0.68225694 0.50000000 1.0 -0.32402778 0.67597222 0.50000000 1.0 -0.33031250 0.66968750 0.50000000 1.0 -0.33659722 0.66340278 0.50000000 1.0 -0.34288195 0.65711805 0.50000000 1.0 -0.34916667 0.65083333 0.50000000 1.0 -0.35545139 0.64454861 0.50000000 1.0 -0.36173611 0.63826389 0.50000000 1.0 -0.36802084 0.63197916 0.50000000 1.0 -0.37430556 0.62569444 0.50000000 1.0 -0.38059028 0.61940972 0.50000000 1.0 -0.38687500 0.61312500 0.50000000 1.0 -0.39315972 0.60684028 0.50000000 1.0 -0.39944445 0.60055555 0.50000000 1.0 -0.40572917 0.59427083 0.50000000 1.0 -0.41201389 0.58798611 0.50000000 1.0 -0.41829861 0.58170139 0.50000000 1.0 -0.42458333 0.57541667 0.50000000 1.0 -0.43086806 0.56913194 0.50000000 1.0 -0.43715278 0.56284722 0.50000000 1.0 -0.44343750 0.55656250 0.50000000 1.0 -0.44972222 0.55027778 0.50000000 1.0 -0.45600695 0.54399305 0.50000000 1.0 -0.46229167 0.53770833 0.50000000 1.0 -0.46857639 0.53142361 0.50000000 1.0 -0.47486111 0.52513889 0.50000000 1.0 -0.48114583 0.51885417 0.50000000 1.0 -0.48743056 0.51256944 0.50000000 1.0 -0.49371528 0.50628472 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 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0