! Pwscf input file created with ciftopw.py ! Compound: TiCl4 &control calculation = 'bands' prefix = 'TiCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2335191349892991 celldm(2) = 1.4937361941393641 celldm(3) = 1.4955898481548422 celldm(4) = 0.2107788715081520 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02950672 0.50622711 1.0 0.00000000 0.05901343 0.51245422 1.0 0.00000000 0.08852015 0.51868133 1.0 0.00000000 0.11802686 0.52490844 1.0 0.00000000 0.14753358 0.53113555 1.0 0.00000000 0.17704029 0.53736266 1.0 0.00000000 0.20654701 0.54358977 1.0 0.00000000 0.23605372 0.54981688 1.0 0.00000000 0.26556044 0.55604399 1.0 0.00000000 0.29506715 0.56227110 1.0 0.00000000 0.32457387 0.56849821 1.0 0.00000000 0.35408058 0.57472532 1.0 0.00000000 0.38358730 0.58095243 1.0 0.00000000 0.41309402 0.58717954 1.0 0.00000000 0.41309402 0.58717954 1.0 0.00000000 0.43047521 0.56974363 1.0 0.00000000 0.44785641 0.55230773 1.0 0.00000000 0.46523761 0.53487182 1.0 0.00000000 0.48261880 0.51743591 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02000000 0.50000000 0.50000000 1.0 0.04000000 0.50000000 0.50000000 1.0 0.06000000 0.50000000 0.50000000 1.0 0.08000000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12000000 0.50000000 0.50000000 1.0 0.14000000 0.50000000 0.50000000 1.0 0.16000000 0.50000000 0.50000000 1.0 0.18000000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22000000 0.50000000 0.50000000 1.0 0.24000000 0.50000000 0.50000000 1.0 0.26000000 0.50000000 0.50000000 1.0 0.28000000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32000000 0.50000000 0.50000000 1.0 0.34000000 0.50000000 0.50000000 1.0 0.36000000 0.50000000 0.50000000 1.0 0.38000000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42000000 0.50000000 0.50000000 1.0 0.44000000 0.50000000 0.50000000 1.0 0.46000000 0.50000000 0.50000000 1.0 0.48000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51738120 0.48256409 1.0 0.50000000 0.53476239 0.46512818 1.0 0.50000000 0.55214359 0.44769227 1.0 0.50000000 0.56952479 0.43025637 1.0 0.50000000 0.58690598 0.41282046 1.0 0.50000000 0.58690598 0.41282046 1.0 0.50000000 0.58069841 0.38333328 1.0 0.50000000 0.57449084 0.35384611 1.0 0.50000000 0.56828327 0.32435893 1.0 0.50000000 0.56207570 0.29487176 1.0 0.50000000 0.55586813 0.26538458 1.0 0.50000000 0.54966056 0.23589740 1.0 0.50000000 0.54345299 0.20641023 1.0 0.50000000 0.53724542 0.17692305 1.0 0.50000000 0.53103785 0.14743588 1.0 0.50000000 0.52483028 0.11794870 1.0 0.50000000 0.51862271 0.08846153 1.0 0.50000000 0.51241514 0.05897435 1.0 0.50000000 0.50620757 0.02948718 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.02000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50620757 0.02948718 1.0 0.00000000 0.51241514 0.05897435 1.0 0.00000000 0.51862271 0.08846153 1.0 0.00000000 0.52483028 0.11794870 1.0 0.00000000 0.53103785 0.14743588 1.0 0.00000000 0.53724542 0.17692305 1.0 0.00000000 0.54345299 0.20641023 1.0 0.00000000 0.54966056 0.23589740 1.0 0.00000000 0.55586813 0.26538458 1.0 0.00000000 0.56207570 0.29487176 1.0 0.00000000 0.56828327 0.32435893 1.0 0.00000000 0.57449084 0.35384611 1.0 0.00000000 0.58069841 0.38333328 1.0 0.00000000 0.58690598 0.41282046 1.0 0.50000000 0.41309402 0.58717954 1.0 0.50000000 0.38358730 0.58095243 1.0 0.50000000 0.35408058 0.57472532 1.0 0.50000000 0.32457387 0.56849821 1.0 0.50000000 0.29506715 0.56227110 1.0 0.50000000 0.26556044 0.55604399 1.0 0.50000000 0.23605372 0.54981688 1.0 0.50000000 0.20654701 0.54358977 1.0 0.50000000 0.17704029 0.53736266 1.0 0.50000000 0.14753358 0.53113555 1.0 0.50000000 0.11802686 0.52490844 1.0 0.50000000 0.08852015 0.51868133 1.0 0.50000000 0.05901343 0.51245422 1.0 0.50000000 0.02950672 0.50622711 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02000000 0.00000000 0.50000000 1.0 0.04000000 0.00000000 0.50000000 1.0 0.06000000 0.00000000 0.50000000 1.0 0.08000000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.12000000 0.00000000 0.50000000 1.0 0.14000000 0.00000000 0.50000000 1.0 0.16000000 0.00000000 0.50000000 1.0 0.18000000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22000000 0.00000000 0.50000000 1.0 0.24000000 0.00000000 0.50000000 1.0 0.26000000 0.00000000 0.50000000 1.0 0.28000000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32000000 0.00000000 0.50000000 1.0 0.34000000 0.00000000 0.50000000 1.0 0.36000000 0.00000000 0.50000000 1.0 0.38000000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42000000 0.00000000 0.50000000 1.0 0.44000000 0.00000000 0.50000000 1.0 0.46000000 0.00000000 0.50000000 1.0 0.48000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0