! Pwscf input file created with ciftopw.py ! Compound: Rb3TlF6 &control calculation = 'bands' prefix = 'Rb3TlF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4709996546282706 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5104562568489042 celldm(5) = -0.5104562568489042 celldm(6) = 0.0209125136978083 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01428571 1.0 -0.00000000 0.00000000 0.02857143 1.0 -0.00000000 0.00000000 0.04285714 1.0 -0.00000000 0.00000000 0.05714286 1.0 0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.08571429 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.11428571 1.0 -0.00000000 0.00000000 0.12857143 1.0 0.00000000 0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.15714286 1.0 -0.00000000 0.00000000 0.17142857 1.0 -0.00000000 0.00000000 0.18571429 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21428571 1.0 -0.00000000 0.00000000 0.22857143 1.0 -0.00000000 0.00000000 0.24285714 1.0 -0.00000000 0.00000000 0.25714286 1.0 -0.00000000 0.00000000 0.27142857 1.0 0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.31428571 1.0 -0.00000000 0.00000000 0.32857143 1.0 -0.00000000 0.00000000 0.34285714 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.37142857 1.0 0.00000000 0.00000000 0.38571429 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41428571 1.0 -0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.44285714 1.0 -0.00000000 0.00000000 0.45714286 1.0 -0.00000000 0.00000000 0.47142857 1.0 -0.00000000 0.00000000 0.48571429 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01410341 0.01410341 0.50000000 1.0 -0.02820682 0.02820682 0.50000000 1.0 -0.04231022 0.04231022 0.50000000 1.0 -0.05641363 0.05641363 0.50000000 1.0 -0.07051704 0.07051704 0.50000000 1.0 -0.08462045 0.08462045 0.50000000 1.0 -0.09872385 0.09872385 0.50000000 1.0 -0.11282726 0.11282726 0.50000000 1.0 -0.12693067 0.12693067 0.50000000 1.0 -0.14103408 0.14103408 0.50000000 1.0 -0.15513748 0.15513748 0.50000000 1.0 -0.16924089 0.16924089 0.50000000 1.0 -0.18334430 0.18334430 0.50000000 1.0 -0.19744771 0.19744771 0.50000000 1.0 -0.21155112 0.21155112 0.50000000 1.0 -0.22565452 0.22565452 0.50000000 1.0 -0.23975793 0.23975793 0.50000000 1.0 -0.23975793 0.23975793 0.50000000 1.0 -0.24976724 0.24976724 0.48999069 1.0 -0.25977655 0.25977655 0.47998138 1.0 -0.26978586 0.26978586 0.46997207 1.0 -0.27979517 0.27979517 0.45996276 1.0 -0.28980448 0.28980448 0.44995345 1.0 -0.29981379 0.29981379 0.43994414 1.0 -0.30982310 0.30982310 0.42993483 1.0 -0.31983241 0.31983241 0.41992552 1.0 -0.32984172 0.32984172 0.40991621 1.0 -0.33985103 0.33985103 0.39990690 1.0 -0.34986034 0.34986034 0.38989759 1.0 -0.35986965 0.35986965 0.37988828 1.0 -0.36987897 0.36987897 0.36987897 1.0 -0.36987897 0.36987897 0.36987897 1.0 -0.35960455 0.35960455 0.35960455 1.0 -0.34933013 0.34933013 0.34933013 1.0 -0.33905572 0.33905572 0.33905572 1.0 -0.32878130 0.32878130 0.32878130 1.0 -0.31850689 0.31850689 0.31850689 1.0 -0.30823247 0.30823247 0.30823247 1.0 -0.29795806 0.29795806 0.29795806 1.0 -0.28768364 0.28768364 0.28768364 1.0 -0.27740922 0.27740922 0.27740922 1.0 -0.26713481 0.26713481 0.26713481 1.0 -0.25686039 0.25686039 0.25686039 1.0 -0.24658598 0.24658598 0.24658598 1.0 -0.23631156 0.23631156 0.23631156 1.0 -0.22603715 0.22603715 0.22603715 1.0 -0.21576273 0.21576273 0.21576273 1.0 -0.20548831 0.20548831 0.20548831 1.0 -0.19521390 0.19521390 0.19521390 1.0 -0.18493948 0.18493948 0.18493948 1.0 -0.17466507 0.17466507 0.17466507 1.0 -0.16439065 0.16439065 0.16439065 1.0 -0.15411624 0.15411624 0.15411624 1.0 -0.14384182 0.14384182 0.14384182 1.0 -0.13356740 0.13356740 0.13356740 1.0 -0.12329299 0.12329299 0.12329299 1.0 -0.11301857 0.11301857 0.11301857 1.0 -0.10274416 0.10274416 0.10274416 1.0 -0.09246974 0.09246974 0.09246974 1.0 -0.08219533 0.08219533 0.08219533 1.0 -0.07192091 0.07192091 0.07192091 1.0 -0.06164649 0.06164649 0.06164649 1.0 -0.05137208 0.05137208 0.05137208 1.0 -0.04109766 0.04109766 0.04109766 1.0 -0.03082325 0.03082325 0.03082325 1.0 -0.02054883 0.02054883 0.02054883 1.0 -0.01027442 0.01027442 0.01027442 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 -0.01470588 1.0 0.02941176 0.02941176 -0.02941176 1.0 0.04411765 0.04411765 -0.04411765 1.0 0.05882353 0.05882353 -0.05882353 1.0 0.07352941 0.07352941 -0.07352941 1.0 0.08823529 0.08823529 -0.08823529 1.0 0.10294118 0.10294118 -0.10294118 1.0 0.11764706 0.11764706 -0.11764706 1.0 0.13235294 0.13235294 -0.13235294 1.0 0.14705882 0.14705882 -0.14705882 1.0 0.16176471 0.16176471 -0.16176471 1.0 0.17647059 0.17647059 -0.17647059 1.0 0.19117647 0.19117647 -0.19117647 1.0 0.20588235 0.20588235 -0.20588235 1.0 0.22058824 0.22058824 -0.22058824 1.0 0.23529412 0.23529412 -0.23529412 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26470588 0.26470588 -0.26470588 1.0 0.27941176 0.27941176 -0.27941176 1.0 0.29411765 0.29411765 -0.29411765 1.0 0.30882353 0.30882353 -0.30882353 1.0 0.32352941 0.32352941 -0.32352941 1.0 0.33823529 0.33823529 -0.33823529 1.0 0.35294118 0.35294118 -0.35294118 1.0 0.36764706 0.36764706 -0.36764706 1.0 0.38235294 0.38235294 -0.38235294 1.0 0.39705882 0.39705882 -0.39705882 1.0 0.41176471 0.41176471 -0.41176471 1.0 0.42647059 0.42647059 -0.42647059 1.0 0.44117647 0.44117647 -0.44117647 1.0 0.45588235 0.45588235 -0.45588235 1.0 0.47058824 0.47058824 -0.47058824 1.0 0.48529412 0.48529412 -0.48529412 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48999069 0.51000931 -0.48999069 1.0 0.47998138 0.52001862 -0.47998138 1.0 0.46997207 0.53002793 -0.46997207 1.0 0.45996276 0.54003724 -0.45996276 1.0 0.44995345 0.55004655 -0.44995345 1.0 0.43994414 0.56005586 -0.43994414 1.0 0.42993483 0.57006517 -0.42993483 1.0 0.41992552 0.58007448 -0.41992552 1.0 0.40991621 0.59008379 -0.40991621 1.0 0.39990690 0.60009310 -0.39990690 1.0 0.38989759 0.61010241 -0.38989759 1.0 0.37988828 0.62011172 -0.37988828 1.0 0.36987897 0.63012103 -0.36987897 1.0 0.36987897 0.63012103 -0.36987897 1.0 0.35226568 0.62392479 -0.35226568 1.0 0.33465240 0.61772856 -0.33465240 1.0 0.31703911 0.61153232 -0.31703911 1.0 0.29942583 0.60533608 -0.29942583 1.0 0.28181254 0.59913984 -0.28181254 1.0 0.26419926 0.59294360 -0.26419926 1.0 0.24658598 0.58674736 -0.24658598 1.0 0.22897269 0.58055112 -0.22897269 1.0 0.21135941 0.57435488 -0.21135941 1.0 0.19374612 0.56815864 -0.19374612 1.0 0.17613284 0.56196240 -0.17613284 1.0 0.15851956 0.55576616 -0.15851956 1.0 0.14090627 0.54956992 -0.14090627 1.0 0.12329299 0.54337368 -0.12329299 1.0 0.10567970 0.53717744 -0.10567970 1.0 0.08806642 0.53098120 -0.08806642 1.0 0.07045314 0.52478496 -0.07045314 1.0 0.05283985 0.51858872 -0.05283985 1.0 0.03522657 0.51239248 -0.03522657 1.0 0.01761328 0.50619624 -0.01761328 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.01000000 0.49000000 0.01000000 1.0 0.02000000 0.48000000 0.02000000 1.0 0.03000000 0.47000000 0.03000000 1.0 0.04000000 0.46000000 0.04000000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.06000000 0.44000000 0.06000000 1.0 0.07000000 0.43000000 0.07000000 1.0 0.08000000 0.42000000 0.08000000 1.0 0.09000000 0.41000000 0.09000000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.11000000 0.39000000 0.11000000 1.0 0.12000000 0.38000000 0.12000000 1.0 0.13000000 0.37000000 0.13000000 1.0 0.14000000 0.36000000 0.14000000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.16000000 0.34000000 0.16000000 1.0 0.17000000 0.33000000 0.17000000 1.0 0.18000000 0.32000000 0.18000000 1.0 0.19000000 0.31000000 0.19000000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.21000000 0.29000000 0.21000000 1.0 0.22000000 0.28000000 0.22000000 1.0 0.23000000 0.27000000 0.23000000 1.0 0.24000000 0.26000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26041667 0.26041667 0.22959342 1.0 0.27083333 0.27083333 0.20918684 1.0 0.28125000 0.28125000 0.18878026 1.0 0.29166667 0.29166667 0.16837368 1.0 0.30208333 0.30208333 0.14796710 1.0 0.31250000 0.31250000 0.12756052 1.0 0.32291667 0.32291667 0.10715394 1.0 0.33333333 0.33333333 0.08674736 1.0 0.34375000 0.34375000 0.06634078 1.0 0.35416667 0.35416667 0.04593420 1.0 0.36458333 0.36458333 0.02552762 1.0 0.37500000 0.37500000 0.00512103 1.0 0.38541667 0.38541667 -0.01528555 1.0 0.39583333 0.39583333 -0.03569213 1.0 0.40625000 0.40625000 -0.05609871 1.0 0.41666667 0.41666667 -0.07650529 1.0 0.42708333 0.42708333 -0.09691187 1.0 0.43750000 0.43750000 -0.11731845 1.0 0.44791667 0.44791667 -0.13772503 1.0 0.45833333 0.45833333 -0.15813161 1.0 0.46875000 0.46875000 -0.17853819 1.0 0.47916667 0.47916667 -0.19894477 1.0 0.48958333 0.48958333 -0.21935135 1.0 0.50000000 0.50000000 -0.23975793 1.0 0.50000000 0.50000000 -0.23975793 1.0 0.50000000 0.50000000 -0.25421582 1.0 0.50000000 0.50000000 -0.26867372 1.0 0.50000000 0.50000000 -0.28313161 1.0 0.50000000 0.50000000 -0.29758950 1.0 0.50000000 0.50000000 -0.31204739 1.0 0.50000000 0.50000000 -0.32650529 1.0 0.50000000 0.50000000 -0.34096318 1.0 0.50000000 0.50000000 -0.35542107 1.0 0.50000000 0.50000000 -0.36987897 1.0 0.50000000 0.50000000 -0.38433686 1.0 0.50000000 0.50000000 -0.39879475 1.0 0.50000000 0.50000000 -0.41325264 1.0 0.50000000 0.50000000 -0.42771054 1.0 0.50000000 0.50000000 -0.44216843 1.0 0.50000000 0.50000000 -0.45662632 1.0 0.50000000 0.50000000 -0.47108421 1.0 0.50000000 0.50000000 -0.48554211 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02941176 0.02941176 0.47058824 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05882353 0.05882353 0.44117647 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08823529 0.08823529 0.41176471 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11764706 0.11764706 0.38235294 1.0 0.13235294 0.13235294 0.36764706 1.0 0.14705882 0.14705882 0.35294118 1.0 0.16176471 0.16176471 0.33823529 1.0 0.17647059 0.17647059 0.32352941 1.0 0.19117647 0.19117647 0.30882353 1.0 0.20588235 0.20588235 0.29411765 1.0 0.22058824 0.22058824 0.27941176 1.0 0.23529412 0.23529412 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0