! Pwscf input file created with ciftopw.py ! Compound: Tl2Se3 &control calculation = 'bands' prefix = 'Tl2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1415496696351983 celldm(2) = 1.0000000000000000 celldm(3) = 1.0775870206089730 celldm(4) = 0.2126942920184984 celldm(5) = 0.2126942920184984 celldm(6) = 0.5394630598249494 nat = 10 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 211.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 224 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 0.50490876 0.50490876 0.02486958 1.0 0.50981752 0.50981752 0.04973917 1.0 0.51472629 0.51472629 0.07460875 1.0 0.51963505 0.51963505 0.09947833 1.0 0.52454381 0.52454381 0.12434792 1.0 0.52945257 0.52945257 0.14921750 1.0 0.53436134 0.53436134 0.17408708 1.0 0.53927010 0.53927010 0.19895667 1.0 0.54417886 0.54417886 0.22382625 1.0 0.54908762 0.54908762 0.24869583 1.0 0.55399638 0.55399638 0.27356542 1.0 0.55890515 0.55890515 0.29843500 1.0 0.56381391 0.56381391 0.32330458 1.0 0.56872267 0.56872267 0.34817417 1.0 0.57363143 0.57363143 0.37304375 1.0 0.57363143 0.57363143 0.37304375 1.0 0.56311266 0.56311266 0.39118036 1.0 0.55259388 0.55259388 0.40931696 1.0 0.54207510 0.54207510 0.42745357 1.0 0.53155633 0.53155633 0.44559018 1.0 0.52103755 0.52103755 0.46372679 1.0 0.51051878 0.51051878 0.48186339 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51121714 0.48878286 0.50000000 1.0 0.52243428 0.47756572 0.50000000 1.0 0.53365142 0.46634858 0.50000000 1.0 0.54486857 0.45513143 0.50000000 1.0 0.55608571 0.44391429 0.50000000 1.0 0.56730285 0.43269715 0.50000000 1.0 0.57851999 0.42148001 0.50000000 1.0 0.58973713 0.41026287 0.50000000 1.0 0.60095427 0.39904573 0.50000000 1.0 0.61217142 0.38782858 0.50000000 1.0 0.62338856 0.37661144 0.50000000 1.0 0.63460570 0.36539430 0.50000000 1.0 0.64582284 0.35417716 0.50000000 1.0 0.65703998 0.34296002 0.50000000 1.0 0.66825712 0.33174288 0.50000000 1.0 0.67947426 0.32052574 0.50000000 1.0 0.69069141 0.30930859 0.50000000 1.0 0.70190855 0.29809145 0.50000000 1.0 0.29809145 -0.29809145 0.50000000 1.0 0.28705103 -0.28705103 0.50000000 1.0 0.27601060 -0.27601060 0.50000000 1.0 0.26497018 -0.26497018 0.50000000 1.0 0.25392976 -0.25392976 0.50000000 1.0 0.24288933 -0.24288933 0.50000000 1.0 0.23184891 -0.23184891 0.50000000 1.0 0.22080848 -0.22080848 0.50000000 1.0 0.20976806 -0.20976806 0.50000000 1.0 0.19872763 -0.19872763 0.50000000 1.0 0.18768721 -0.18768721 0.50000000 1.0 0.17664679 -0.17664679 0.50000000 1.0 0.16560636 -0.16560636 0.50000000 1.0 0.15456594 -0.15456594 0.50000000 1.0 0.14352551 -0.14352551 0.50000000 1.0 0.13248509 -0.13248509 0.50000000 1.0 0.12144467 -0.12144467 0.50000000 1.0 0.11040424 -0.11040424 0.50000000 1.0 0.09936382 -0.09936382 0.50000000 1.0 0.08832339 -0.08832339 0.50000000 1.0 0.07728297 -0.07728297 0.50000000 1.0 0.06624254 -0.06624254 0.50000000 1.0 0.05520212 -0.05520212 0.50000000 1.0 0.04416170 -0.04416170 0.50000000 1.0 0.03312127 -0.03312127 0.50000000 1.0 0.02208085 -0.02208085 0.50000000 1.0 0.01104042 -0.01104042 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02030327 0.02030327 0.50604554 1.0 0.04060653 0.04060653 0.51209107 1.0 0.06090980 0.06090980 0.51813661 1.0 0.08121306 0.08121306 0.52418214 1.0 0.10151633 0.10151633 0.53022768 1.0 0.12181959 0.12181959 0.53627321 1.0 0.14212286 0.14212286 0.54231875 1.0 0.16242612 0.16242612 0.54836429 1.0 0.18272939 0.18272939 0.55440982 1.0 0.20303265 0.20303265 0.56045536 1.0 0.22333592 0.22333592 0.56650089 1.0 0.24363918 0.24363918 0.57254643 1.0 0.26394245 0.26394245 0.57859197 1.0 0.28424571 0.28424571 0.58463750 1.0 0.30454898 0.30454898 0.59068304 1.0 0.32485224 0.32485224 0.59672857 1.0 0.34515551 0.34515551 0.60277411 1.0 0.36545877 0.36545877 0.60881964 1.0 0.38576204 0.38576204 0.61486518 1.0 0.40606530 0.40606530 0.62091072 1.0 0.42636857 0.42636857 0.62695625 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51136943 0.48863057 -0.00000000 1.0 0.52273886 0.47726114 -0.00000000 1.0 0.53410830 0.46589170 -0.00000000 1.0 0.54547773 0.45452227 -0.00000000 1.0 0.55684716 0.44315284 -0.00000000 1.0 0.56821659 0.43178341 -0.00000000 1.0 0.57958602 0.42041398 -0.00000000 1.0 0.59095545 0.40904455 -0.00000000 1.0 0.60232489 0.39767511 -0.00000000 1.0 0.61369432 0.38630568 -0.00000000 1.0 0.62506375 0.37493625 -0.00000000 1.0 0.63643318 0.36356682 -0.00000000 1.0 0.64780261 0.35219739 -0.00000000 1.0 0.65917204 0.34082796 -0.00000000 1.0 0.67054148 0.32945852 -0.00000000 1.0 0.32945852 -0.32945852 0.00000000 1.0 0.31809788 -0.31809788 0.00000000 1.0 0.30673725 -0.30673725 0.00000000 1.0 0.29537661 -0.29537661 0.00000000 1.0 0.28401597 -0.28401597 0.00000000 1.0 0.27265533 -0.27265533 0.00000000 1.0 0.26129469 -0.26129469 0.00000000 1.0 0.24993405 -0.24993405 0.00000000 1.0 0.23857341 -0.23857341 0.00000000 1.0 0.22721277 -0.22721277 0.00000000 1.0 0.21585214 -0.21585214 0.00000000 1.0 0.20449150 -0.20449150 0.00000000 1.0 0.19313086 -0.19313086 0.00000000 1.0 0.18177022 -0.18177022 0.00000000 1.0 0.17040958 -0.17040958 0.00000000 1.0 0.15904894 -0.15904894 0.00000000 1.0 0.14768830 -0.14768830 0.00000000 1.0 0.13632766 -0.13632766 0.00000000 1.0 0.12496703 -0.12496703 0.00000000 1.0 0.11360639 -0.11360639 0.00000000 1.0 0.10224575 -0.10224575 0.00000000 1.0 0.09088511 -0.09088511 0.00000000 1.0 0.07952447 -0.07952447 0.00000000 1.0 0.06816383 -0.06816383 0.00000000 1.0 0.05680319 -0.05680319 0.00000000 1.0 0.04544255 -0.04544255 0.00000000 1.0 0.03408192 -0.03408192 0.00000000 1.0 0.02272128 -0.02272128 0.00000000 1.0 0.01136064 -0.01136064 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.09615385 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.13461538 0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.17307692 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28846154 0.00000000 -0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32692308 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.36538462 0.00000000 -0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.40384615 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.48387097 1.0 0.46774194 0.00000000 0.46774194 1.0 0.45161290 0.00000000 0.45161290 1.0 0.43548387 0.00000000 0.43548387 1.0 0.41935484 0.00000000 0.41935484 1.0 0.40322581 0.00000000 0.40322581 1.0 0.38709677 0.00000000 0.38709677 1.0 0.37096774 0.00000000 0.37096774 1.0 0.35483871 0.00000000 0.35483871 1.0 0.33870968 0.00000000 0.33870968 1.0 0.32258065 0.00000000 0.32258065 1.0 0.30645161 0.00000000 0.30645161 1.0 0.29032258 0.00000000 0.29032258 1.0 0.27419355 0.00000000 0.27419355 1.0 0.25806452 0.00000000 0.25806452 1.0 0.24193548 0.00000000 0.24193548 1.0 0.22580645 0.00000000 0.22580645 1.0 0.20967742 0.00000000 0.20967742 1.0 0.19354839 0.00000000 0.19354839 1.0 0.17741935 0.00000000 0.17741935 1.0 0.16129032 0.00000000 0.16129032 1.0 0.14516129 0.00000000 0.14516129 1.0 0.12903226 0.00000000 0.12903226 1.0 0.11290323 0.00000000 0.11290323 1.0 0.09677419 0.00000000 0.09677419 1.0 0.08064516 0.00000000 0.08064516 1.0 0.06451613 -0.00000000 0.06451613 1.0 0.04838710 0.00000000 0.04838710 1.0 0.03225806 0.00000000 0.03225806 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0