! Pwscf input file created with ciftopw.py ! Compound: TaSe2 &control calculation = 'bands' prefix = 'TaSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.1233960044923030 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9633572563492840 celldm(5) = 0.9633572563492840 celldm(6) = 0.9633572563492839 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-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 324 0.00000000 0.00000000 0.00000000 1.0 0.00943396 -0.00000000 0.00000000 1.0 0.01886792 -0.00000000 0.00000000 1.0 0.02830189 0.00000000 0.00000000 1.0 0.03773585 -0.00000000 0.00000000 1.0 0.04716981 0.00000000 -0.00000000 1.0 0.05660377 0.00000000 0.00000000 1.0 0.06603774 0.00000000 0.00000000 1.0 0.07547170 -0.00000000 0.00000000 1.0 0.08490566 0.00000000 0.00000000 1.0 0.09433962 0.00000000 -0.00000000 1.0 0.10377358 -0.00000000 -0.00000000 1.0 0.11320755 0.00000000 0.00000000 1.0 0.12264151 0.00000000 0.00000000 1.0 0.13207547 0.00000000 0.00000000 1.0 0.14150943 -0.00000000 -0.00000000 1.0 0.15094340 -0.00000000 0.00000000 1.0 0.16037736 0.00000000 0.00000000 1.0 0.16981132 0.00000000 0.00000000 1.0 0.17924528 0.00000000 0.00000000 1.0 0.18867925 0.00000000 -0.00000000 1.0 0.19811321 0.00000000 0.00000000 1.0 0.20754717 -0.00000000 -0.00000000 1.0 0.21698113 0.00000000 -0.00000000 1.0 0.22641509 0.00000000 0.00000000 1.0 0.23584906 -0.00000000 0.00000000 1.0 0.24528302 0.00000000 0.00000000 1.0 0.25471698 0.00000000 0.00000000 1.0 0.26415094 0.00000000 0.00000000 1.0 0.27358491 0.00000000 0.00000000 1.0 0.28301887 -0.00000000 -0.00000000 1.0 0.29245283 -0.00000000 -0.00000000 1.0 0.30188679 -0.00000000 0.00000000 1.0 0.31132075 0.00000000 -0.00000000 1.0 0.32075472 0.00000000 0.00000000 1.0 0.33018868 0.00000000 0.00000000 1.0 0.33962264 0.00000000 0.00000000 1.0 0.34905660 -0.00000000 0.00000000 1.0 0.35849057 0.00000000 0.00000000 1.0 0.36792453 0.00000000 -0.00000000 1.0 0.37735849 0.00000000 -0.00000000 1.0 0.38679245 -0.00000000 0.00000000 1.0 0.39622642 0.00000000 0.00000000 1.0 0.40566038 0.00000000 -0.00000000 1.0 0.41509434 -0.00000000 -0.00000000 1.0 0.42452830 0.00000000 0.00000000 1.0 0.43396226 0.00000000 -0.00000000 1.0 0.44339623 0.00000000 0.00000000 1.0 0.45283019 0.00000000 0.00000000 1.0 0.46226415 -0.00000000 0.00000000 1.0 0.47169811 -0.00000000 0.00000000 1.0 0.48113208 -0.00000000 -0.00000000 1.0 0.49056604 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00533875 -0.00533875 1.0 0.50000000 0.01067750 -0.01067750 1.0 0.50000000 0.01601625 -0.01601625 1.0 0.50000000 0.02135500 -0.02135500 1.0 0.50000000 0.02669375 -0.02669375 1.0 0.50000000 0.03203251 -0.03203251 1.0 0.50000000 0.03737126 -0.03737126 1.0 0.50000000 0.04271001 -0.04271001 1.0 0.50000000 0.04804876 -0.04804876 1.0 0.50000000 0.05338751 -0.05338751 1.0 0.50000000 0.05872626 -0.05872626 1.0 0.50000000 0.06406501 -0.06406501 1.0 0.50000000 0.06940376 -0.06940376 1.0 0.50000000 0.07474251 -0.07474251 1.0 0.50000000 0.08008126 -0.08008126 1.0 0.50000000 0.08542002 -0.08542002 1.0 0.50000000 0.09075877 -0.09075877 1.0 0.50000000 0.09609752 -0.09609752 1.0 0.50000000 0.10143627 -0.10143627 1.0 0.50000000 0.10677502 -0.10677502 1.0 0.50000000 0.11211377 -0.11211377 1.0 0.50000000 0.11745252 -0.11745252 1.0 0.50000000 0.12279127 -0.12279127 1.0 0.50000000 0.12813002 -0.12813002 1.0 0.50000000 0.13346877 -0.13346877 1.0 0.50000000 0.13880753 -0.13880753 1.0 0.50000000 0.14414628 -0.14414628 1.0 0.50000000 0.14948503 -0.14948503 1.0 0.50000000 0.15482378 -0.15482378 1.0 0.50000000 0.16016253 -0.16016253 1.0 0.50000000 0.16550128 -0.16550128 1.0 0.50000000 0.17084003 -0.17084003 1.0 0.82915997 0.50000000 0.17084003 1.0 0.82367397 0.50000000 0.17632603 1.0 0.81818797 0.50000000 0.18181203 1.0 0.81270197 0.50000000 0.18729803 1.0 0.80721597 0.50000000 0.19278403 1.0 0.80172997 0.50000000 0.19827003 1.0 0.79624397 0.50000000 0.20375603 1.0 0.79075797 0.50000000 0.20924203 1.0 0.78527197 0.50000000 0.21472803 1.0 0.77978597 0.50000000 0.22021403 1.0 0.77429997 0.50000000 0.22570003 1.0 0.76881397 0.50000000 0.23118603 1.0 0.76332797 0.50000000 0.23667203 1.0 0.75784198 0.50000000 0.24215802 1.0 0.75235598 0.50000000 0.24764402 1.0 0.74686998 0.50000000 0.25313002 1.0 0.74138398 0.50000000 0.25861602 1.0 0.73589798 0.50000000 0.26410202 1.0 0.73041198 0.50000000 0.26958802 1.0 0.72492598 0.50000000 0.27507402 1.0 0.71943998 0.50000000 0.28056002 1.0 0.71395398 0.50000000 0.28604602 1.0 0.70846798 0.50000000 0.29153202 1.0 0.70298198 0.50000000 0.29701802 1.0 0.69749598 0.50000000 0.30250402 1.0 0.69200998 0.50000000 0.30799002 1.0 0.68652398 0.50000000 0.31347602 1.0 0.68103798 0.50000000 0.31896202 1.0 0.67555198 0.50000000 0.32444802 1.0 0.67006598 0.50000000 0.32993402 1.0 0.66457998 0.50000000 0.33542002 1.0 0.65909398 0.50000000 0.34090602 1.0 0.65360799 0.50000000 0.34639201 1.0 0.64812199 0.50000000 0.35187801 1.0 0.64263599 0.50000000 0.35736401 1.0 0.63714999 0.50000000 0.36285001 1.0 0.63166399 0.50000000 0.36833601 1.0 0.62617799 0.50000000 0.37382201 1.0 0.62069199 0.50000000 0.37930801 1.0 0.61520599 0.50000000 0.38479401 1.0 0.60971999 0.50000000 0.39028001 1.0 0.60423399 0.50000000 0.39576601 1.0 0.59874799 0.50000000 0.40125201 1.0 0.59326199 0.50000000 0.40673801 1.0 0.58777599 0.50000000 0.41222401 1.0 0.58228999 0.50000000 0.41771001 1.0 0.57680399 0.50000000 0.42319601 1.0 0.57131799 0.50000000 0.42868201 1.0 0.56583199 0.50000000 0.43416801 1.0 0.56034599 0.50000000 0.43965401 1.0 0.55485999 0.50000000 0.44514001 1.0 0.54937400 0.50000000 0.45062600 1.0 0.54388800 0.50000000 0.45611200 1.0 0.53840200 0.50000000 0.46159800 1.0 0.53291600 0.50000000 0.46708400 1.0 0.52743000 0.50000000 0.47257000 1.0 0.52194400 0.50000000 0.47805600 1.0 0.51645800 0.50000000 0.48354200 1.0 0.51097200 0.50000000 0.48902800 1.0 0.50548600 0.50000000 0.49451400 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46153846 0.46153846 0.46153846 1.0 0.42307692 0.42307692 0.42307692 1.0 0.38461538 0.38461538 0.38461538 1.0 0.34615385 0.34615385 0.34615385 1.0 0.30769231 0.30769231 0.30769231 1.0 0.26923077 0.26923077 0.26923077 1.0 0.23076923 0.23076923 0.23076923 1.0 0.19230769 0.19230769 0.19230769 1.0 0.15384615 0.15384615 0.15384615 1.0 0.11538462 0.11538462 0.11538462 1.0 0.07692308 0.07692308 0.07692308 1.0 0.03846154 0.03846154 0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00549869 -0.00000000 -0.00549869 1.0 0.01099738 -0.00000000 -0.01099738 1.0 0.01649607 -0.00000000 -0.01649607 1.0 0.02199476 -0.00000000 -0.02199476 1.0 0.02749344 -0.00000000 -0.02749344 1.0 0.03299213 -0.00000000 -0.03299213 1.0 0.03849082 -0.00000000 -0.03849082 1.0 0.04398951 -0.00000000 -0.04398951 1.0 0.04948820 0.00000000 -0.04948820 1.0 0.05498689 -0.00000000 -0.05498689 1.0 0.06048558 -0.00000000 -0.06048558 1.0 0.06598427 -0.00000000 -0.06598427 1.0 0.07148295 -0.00000000 -0.07148295 1.0 0.07698164 -0.00000000 -0.07698164 1.0 0.08248033 0.00000000 -0.08248033 1.0 0.08797902 -0.00000000 -0.08797902 1.0 0.09347771 0.00000000 -0.09347771 1.0 0.09897640 0.00000000 -0.09897640 1.0 0.10447509 0.00000000 -0.10447509 1.0 0.10997378 -0.00000000 -0.10997378 1.0 0.11547246 0.00000000 -0.11547246 1.0 0.12097115 -0.00000000 -0.12097115 1.0 0.12646984 -0.00000000 -0.12646984 1.0 0.13196853 -0.00000000 -0.13196853 1.0 0.13746722 -0.00000000 -0.13746722 1.0 0.14296591 -0.00000000 -0.14296591 1.0 0.14846460 -0.00000000 -0.14846460 1.0 0.15396329 -0.00000000 -0.15396329 1.0 0.15946197 0.00000000 -0.15946197 1.0 0.16496066 0.00000000 -0.16496066 1.0 0.17045935 -0.00000000 -0.17045935 1.0 0.17595804 -0.00000000 -0.17595804 1.0 0.18145673 -0.00000000 -0.18145673 1.0 0.18695542 0.00000000 -0.18695542 1.0 0.19245411 0.00000000 -0.19245411 1.0 0.19795280 0.00000000 -0.19795280 1.0 0.20345149 0.00000000 -0.20345149 1.0 0.20895017 0.00000000 -0.20895017 1.0 0.21444886 0.00000000 -0.21444886 1.0 0.21994755 -0.00000000 -0.21994755 1.0 0.22544624 0.00000000 -0.22544624 1.0 0.23094493 0.00000000 -0.23094493 1.0 0.23644362 0.00000000 -0.23644362 1.0 0.24194231 -0.00000000 -0.24194231 1.0 0.24744100 -0.00000000 -0.24744100 1.0 0.25293968 -0.00000000 -0.25293968 1.0 0.25843837 0.00000000 -0.25843837 1.0 0.26393706 -0.00000000 -0.26393706 1.0 0.26943575 0.00000000 -0.26943575 1.0 0.27493444 -0.00000000 -0.27493444 1.0 0.28043313 0.00000000 -0.28043313 1.0 0.28593182 -0.00000000 -0.28593182 1.0 0.29143051 -0.00000000 -0.29143051 1.0 0.29692919 -0.00000000 -0.29692919 1.0 0.30242788 -0.00000000 -0.30242788 1.0 0.30792657 -0.00000000 -0.30792657 1.0 0.31342526 -0.00000000 -0.31342526 1.0 0.31892395 0.00000000 -0.31892395 1.0 0.32442264 0.00000000 -0.32442264 1.0 0.32992133 0.00000000 -0.32992133 1.0 0.33542002 0.00000000 -0.33542002 1.0 0.66457998 0.33542002 0.00000000 1.0 0.65909398 0.34090602 0.00000000 1.0 0.65360799 0.34639201 0.00000000 1.0 0.64812199 0.35187801 0.00000000 1.0 0.64263599 0.35736401 0.00000000 1.0 0.63714999 0.36285001 0.00000000 1.0 0.63166399 0.36833601 0.00000000 1.0 0.62617799 0.37382201 0.00000000 1.0 0.62069199 0.37930801 0.00000000 1.0 0.61520599 0.38479401 0.00000000 1.0 0.60971999 0.39028001 0.00000000 1.0 0.60423399 0.39576601 0.00000000 1.0 0.59874799 0.40125201 0.00000000 1.0 0.59326199 0.40673801 0.00000000 1.0 0.58777599 0.41222401 0.00000000 1.0 0.58228999 0.41771001 0.00000000 1.0 0.57680399 0.42319601 0.00000000 1.0 0.57131799 0.42868201 0.00000000 1.0 0.56583199 0.43416801 0.00000000 1.0 0.56034599 0.43965401 0.00000000 1.0 0.55485999 0.44514001 0.00000000 1.0 0.54937400 0.45062600 0.00000000 1.0 0.54388800 0.45611200 0.00000000 1.0 0.53840200 0.46159800 0.00000000 1.0 0.53291600 0.46708400 0.00000000 1.0 0.52743000 0.47257000 0.00000000 1.0 0.52194400 0.47805600 0.00000000 1.0 0.51645800 0.48354200 0.00000000 1.0 0.51097200 0.48902800 0.00000000 1.0 0.50548600 0.49451400 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.53291600 0.53291600 0.03416801 1.0 0.56583199 0.56583199 0.06833601 1.0 0.59874799 0.59874799 0.10250402 1.0 0.63166399 0.63166399 0.13667203 1.0 0.66457998 0.66457998 0.17084003 1.0 0.66457998 0.66457998 0.17084003 1.0 0.66141498 0.66141498 0.17717003 1.0 0.65824998 0.65824998 0.18350003 1.0 0.65508499 0.65508499 0.18983003 1.0 0.65191999 0.65191999 0.19616003 1.0 0.64875499 0.64875499 0.20249003 1.0 0.64558999 0.64558999 0.20882003 1.0 0.64242499 0.64242499 0.21515003 1.0 0.63925999 0.63925999 0.22148003 1.0 0.63609499 0.63609499 0.22781003 1.0 0.63292999 0.63292999 0.23414003 1.0 0.62976499 0.62976499 0.24047002 1.0 0.62659999 0.62659999 0.24680002 1.0 0.62343499 0.62343499 0.25313002 1.0 0.62026999 0.62026999 0.25946002 1.0 0.61710499 0.61710499 0.26579002 1.0 0.61393999 0.61393999 0.27212002 1.0 0.61077499 0.61077499 0.27845002 1.0 0.60760999 0.60760999 0.28478002 1.0 0.60444499 0.60444499 0.29111002 1.0 0.60127999 0.60127999 0.29744002 1.0 0.59811499 0.59811499 0.30377002 1.0 0.59494999 0.59494999 0.31010002 1.0 0.59178499 0.59178499 0.31643002 1.0 0.58861999 0.58861999 0.32276002 1.0 0.58545499 0.58545499 0.32909002 1.0 0.58228999 0.58228999 0.33542002 1.0 0.57912499 0.57912499 0.34175002 1.0 0.57595999 0.57595999 0.34808001 1.0 0.57279499 0.57279499 0.35441001 1.0 0.56962999 0.56962999 0.36074001 1.0 0.56646499 0.56646499 0.36707001 1.0 0.56329999 0.56329999 0.37340001 1.0 0.56013499 0.56013499 0.37973001 1.0 0.55696999 0.55696999 0.38606001 1.0 0.55380499 0.55380499 0.39239001 1.0 0.55064000 0.55064000 0.39872001 1.0 0.54747500 0.54747500 0.40505001 1.0 0.54431000 0.54431000 0.41138001 1.0 0.54114500 0.54114500 0.41771001 1.0 0.53798000 0.53798000 0.42404001 1.0 0.53481500 0.53481500 0.43037001 1.0 0.53165000 0.53165000 0.43670001 1.0 0.52848500 0.52848500 0.44303001 1.0 0.52532000 0.52532000 0.44936000 1.0 0.52215500 0.52215500 0.45569000 1.0 0.51899000 0.51899000 0.46202000 1.0 0.51582500 0.51582500 0.46835000 1.0 0.51266000 0.51266000 0.47468000 1.0 0.50949500 0.50949500 0.48101000 1.0 0.50633000 0.50633000 0.48734000 1.0 0.50316500 0.50316500 0.49367000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.53657333 0.03726889 0.03726889 1.0 0.57314666 0.07453778 0.07453778 1.0 0.60971999 0.11180667 0.11180667 1.0 0.64629332 0.14907556 0.14907556 1.0 0.68286665 0.18634445 0.18634445 1.0 0.71943998 0.22361334 0.22361334 1.0 0.75601331 0.26088223 0.26088223 1.0 0.79258664 0.29815113 0.29815113 1.0 0.82915997 0.33542002 0.33542002 1.0