! Pwscf input file created with ciftopw.py ! Compound: NaZr2PdF11 &control calculation = 'bands' prefix = 'NaZr2PdF11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8573171874441474 celldm(2) = 1.0000000000000000 celldm(3) = 1.3612522048320264 celldm(4) = 0.3517379249926279 celldm(5) = 0.3517379249926279 celldm(6) = 0.2876103740362696 nat = 15 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 545.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 -0.00000000 1.0 0.02631579 0.02631579 -0.00000000 1.0 0.03947368 0.03947368 -0.00000000 1.0 0.05263158 0.05263158 -0.00000000 1.0 0.06578947 0.06578947 -0.00000000 1.0 0.07894737 0.07894737 -0.00000000 1.0 0.09210526 0.09210526 -0.00000000 1.0 0.10526316 0.10526316 -0.00000000 1.0 0.11842105 0.11842105 0.00000000 1.0 0.13157895 0.13157895 -0.00000000 1.0 0.14473684 0.14473684 0.00000000 1.0 0.15789474 0.15789474 -0.00000000 1.0 0.17105263 0.17105263 -0.00000000 1.0 0.18421053 0.18421053 -0.00000000 1.0 0.19736842 0.19736842 0.00000000 1.0 0.21052632 0.21052632 -0.00000000 1.0 0.22368421 0.22368421 -0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26315789 0.26315789 -0.00000000 1.0 0.27631579 0.27631579 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.30263158 0.30263158 -0.00000000 1.0 0.31578947 0.31578947 -0.00000000 1.0 0.32894737 0.32894737 -0.00000000 1.0 0.34210526 0.34210526 -0.00000000 1.0 0.35526316 0.35526316 0.00000000 1.0 0.36842105 0.36842105 -0.00000000 1.0 0.38157895 0.38157895 0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.40789474 0.40789474 -0.00000000 1.0 0.42105263 0.42105263 -0.00000000 1.0 0.43421053 0.43421053 -0.00000000 1.0 0.44736842 0.44736842 -0.00000000 1.0 0.46052632 0.46052632 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.48684211 0.48684211 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50585551 0.50585551 0.02266126 1.0 0.51171102 0.51171102 0.04532253 1.0 0.51756653 0.51756653 0.06798379 1.0 0.52342204 0.52342204 0.09064505 1.0 0.52927755 0.52927755 0.11330632 1.0 0.53513306 0.53513306 0.13596758 1.0 0.54098857 0.54098857 0.15862884 1.0 0.54098857 0.54098857 0.15862884 1.0 0.53857748 0.53857748 0.17870950 1.0 0.53616638 0.53616638 0.19879016 1.0 0.53375529 0.53375529 0.21887081 1.0 0.53134420 0.53134420 0.23895147 1.0 0.52893311 0.52893311 0.25903213 1.0 0.52652202 0.52652202 0.27911278 1.0 0.52411092 0.52411092 0.29919344 1.0 0.52169983 0.52169983 0.31927409 1.0 0.51928874 0.51928874 0.33935475 1.0 0.51687765 0.51687765 0.35943541 1.0 0.51446655 0.51446655 0.37951606 1.0 0.51205546 0.51205546 0.39959672 1.0 0.50964437 0.50964437 0.41967738 1.0 0.50723328 0.50723328 0.43975803 1.0 0.50482218 0.50482218 0.45983869 1.0 0.50241109 0.50241109 0.47991934 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51045403 0.48954597 0.50000000 1.0 0.52090805 0.47909195 0.50000000 1.0 0.53136208 0.46863792 0.50000000 1.0 0.54181610 0.45818390 0.50000000 1.0 0.55227013 0.44772987 0.50000000 1.0 0.56272415 0.43727585 0.50000000 1.0 0.57317818 0.42682182 0.50000000 1.0 0.58363220 0.41636780 0.50000000 1.0 0.59408623 0.40591377 0.50000000 1.0 0.60454025 0.39545975 0.50000000 1.0 0.61499428 0.38500572 0.50000000 1.0 0.62544830 0.37455170 0.50000000 1.0 0.63590233 0.36409767 0.50000000 1.0 0.64635635 0.35364365 0.50000000 1.0 0.65681038 0.34318962 0.50000000 1.0 0.66726440 0.33273560 0.50000000 1.0 0.33273560 -0.33273560 0.50000000 1.0 0.32200219 -0.32200219 0.50000000 1.0 0.31126879 -0.31126879 0.50000000 1.0 0.30053538 -0.30053538 0.50000000 1.0 0.28980197 -0.28980197 0.50000000 1.0 0.27906857 -0.27906857 0.50000000 1.0 0.26833516 -0.26833516 0.50000000 1.0 0.25760175 -0.25760175 0.50000000 1.0 0.24686835 -0.24686835 0.50000000 1.0 0.23613494 -0.23613494 0.50000000 1.0 0.22540153 -0.22540153 0.50000000 1.0 0.21466813 -0.21466813 0.50000000 1.0 0.20393472 -0.20393472 0.50000000 1.0 0.19320132 -0.19320132 0.50000000 1.0 0.18246791 -0.18246791 0.50000000 1.0 0.17173450 -0.17173450 0.50000000 1.0 0.16100110 -0.16100110 0.50000000 1.0 0.15026769 -0.15026769 0.50000000 1.0 0.13953428 -0.13953428 0.50000000 1.0 0.12880088 -0.12880088 0.50000000 1.0 0.11806747 -0.11806747 0.50000000 1.0 0.10733406 -0.10733406 0.50000000 1.0 0.09660066 -0.09660066 0.50000000 1.0 0.08586725 -0.08586725 0.50000000 1.0 0.07513384 -0.07513384 0.50000000 1.0 0.06440044 -0.06440044 0.50000000 1.0 0.05366703 -0.05366703 0.50000000 1.0 0.04293363 -0.04293363 0.50000000 1.0 0.03220022 -0.03220022 0.50000000 1.0 0.02146681 -0.02146681 0.50000000 1.0 0.01073341 -0.01073341 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01434411 0.01434411 0.51066785 1.0 0.02868821 0.02868821 0.52133570 1.0 0.04303232 0.04303232 0.53200355 1.0 0.05737643 0.05737643 0.54267139 1.0 0.07172054 0.07172054 0.55333924 1.0 0.08606464 0.08606464 0.56400709 1.0 0.10040875 0.10040875 0.57467494 1.0 0.11475286 0.11475286 0.58534279 1.0 0.12909696 0.12909696 0.59601064 1.0 0.14344107 0.14344107 0.60667849 1.0 0.15778518 0.15778518 0.61734633 1.0 0.17212929 0.17212929 0.62801418 1.0 0.18647339 0.18647339 0.63868203 1.0 0.20081750 0.20081750 0.64934988 1.0 0.21516161 0.21516161 0.66001773 1.0 0.22950572 0.22950572 0.67068558 1.0 0.24384982 0.24384982 0.68135343 1.0 0.25819393 0.25819393 0.69202128 1.0 0.27253804 0.27253804 0.70268912 1.0 0.28688214 0.28688214 0.71335697 1.0 0.30122625 0.30122625 0.72402482 1.0 0.31557036 0.31557036 0.73469267 1.0 0.32991447 0.32991447 0.74536052 1.0 0.34425857 0.34425857 0.75602837 1.0 0.35860268 0.35860268 0.76669622 1.0 0.37294679 0.37294679 0.77736406 1.0 0.38729089 0.38729089 0.78803191 1.0 0.40163500 0.40163500 0.79869976 1.0 0.41597911 0.41597911 0.80936761 1.0 0.43032322 0.43032322 0.82003546 1.0 0.44466732 0.44466732 0.83070331 1.0 0.45901143 0.45901143 0.84137116 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50984759 0.49015241 0.00000000 1.0 0.51969517 0.48030483 0.00000000 1.0 0.52954276 0.47045724 0.00000000 1.0 0.53939034 0.46060966 0.00000000 1.0 0.54923793 0.45076207 0.00000000 1.0 0.55908551 0.44091449 0.00000000 1.0 0.56893310 0.43106690 0.00000000 1.0 0.57878069 0.42121931 0.00000000 1.0 0.42121931 -0.42121931 0.00000000 1.0 0.41041882 -0.41041882 0.00000000 1.0 0.39961832 -0.39961832 0.00000000 1.0 0.38881783 -0.38881783 0.00000000 1.0 0.37801733 -0.37801733 0.00000000 1.0 0.36721684 -0.36721684 0.00000000 1.0 0.35641634 -0.35641634 0.00000000 1.0 0.34561585 -0.34561585 0.00000000 1.0 0.33481535 -0.33481535 0.00000000 1.0 0.32401486 -0.32401486 0.00000000 1.0 0.31321436 -0.31321436 0.00000000 1.0 0.30241387 -0.30241387 0.00000000 1.0 0.29161337 -0.29161337 0.00000000 1.0 0.28081288 -0.28081288 0.00000000 1.0 0.27001238 -0.27001238 0.00000000 1.0 0.25921189 -0.25921189 0.00000000 1.0 0.24841139 -0.24841139 0.00000000 1.0 0.23761090 -0.23761090 0.00000000 1.0 0.22681040 -0.22681040 0.00000000 1.0 0.21600990 -0.21600990 0.00000000 1.0 0.20520941 -0.20520941 0.00000000 1.0 0.19440891 -0.19440891 0.00000000 1.0 0.18360842 -0.18360842 0.00000000 1.0 0.17280792 -0.17280792 0.00000000 1.0 0.16200743 -0.16200743 0.00000000 1.0 0.15120693 -0.15120693 0.00000000 1.0 0.14040644 -0.14040644 0.00000000 1.0 0.12960594 -0.12960594 0.00000000 1.0 0.11880545 -0.11880545 0.00000000 1.0 0.10800495 -0.10800495 0.00000000 1.0 0.09720446 -0.09720446 0.00000000 1.0 0.08640396 -0.08640396 0.00000000 1.0 0.07560347 -0.07560347 0.00000000 1.0 0.06480297 -0.06480297 0.00000000 1.0 0.05400248 -0.05400248 0.00000000 1.0 0.04320198 -0.04320198 0.00000000 1.0 0.03240149 -0.03240149 0.00000000 1.0 0.02160099 -0.02160099 0.00000000 1.0 0.01080050 -0.01080050 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.05000000 0.00000000 -0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11666667 0.00000000 -0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18333333 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.28333333 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36666667 0.00000000 -0.00000000 1.0 0.38333333 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46666667 0.00000000 -0.00000000 1.0 0.48333333 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 -0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 -0.00000000 0.09375000 1.0 0.07812500 -0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0