! Pwscf input file created with ciftopw.py ! Compound: LiAlCl4 &control calculation = 'bands' prefix = 'LiAlCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2907778324559995 celldm(2) = 1.0773370233702337 celldm(3) = 1.9980012300122998 celldm(4) = 0.0579125104806941 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 182 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02209166 0.50237271 1.0 0.00000000 0.04418333 0.50474542 1.0 0.00000000 0.06627499 0.50711814 1.0 0.00000000 0.08836666 0.50949085 1.0 0.00000000 0.11045832 0.51186356 1.0 0.00000000 0.13254998 0.51423627 1.0 0.00000000 0.15464165 0.51660898 1.0 0.00000000 0.17673331 0.51898169 1.0 0.00000000 0.19882497 0.52135441 1.0 0.00000000 0.22091664 0.52372712 1.0 0.00000000 0.24300830 0.52609983 1.0 0.00000000 0.26509997 0.52847254 1.0 0.00000000 0.28719163 0.53084525 1.0 0.00000000 0.30928329 0.53321796 1.0 0.00000000 0.33137496 0.53559068 1.0 0.00000000 0.35346662 0.53796339 1.0 0.00000000 0.37555829 0.54033610 1.0 0.00000000 0.39764995 0.54270881 1.0 0.00000000 0.41974161 0.54508152 1.0 0.00000000 0.44183328 0.54745424 1.0 0.00000000 0.46392494 0.54982695 1.0 0.00000000 0.48601660 0.55219966 1.0 0.00000000 0.48601660 0.55219966 1.0 0.00000000 0.49300830 0.52609983 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 0.50699170 0.47390017 1.0 0.50000000 0.51398340 0.44780034 1.0 0.50000000 0.51398340 0.44780034 1.0 0.50000000 0.51271218 0.40709122 1.0 0.50000000 0.51144096 0.36638210 1.0 0.50000000 0.51016974 0.32567298 1.0 0.50000000 0.50889852 0.28496385 1.0 0.50000000 0.50762731 0.24425473 1.0 0.50000000 0.50635609 0.20354561 1.0 0.50000000 0.50508487 0.16283649 1.0 0.50000000 0.50381365 0.12212737 1.0 0.50000000 0.50254244 0.08141824 1.0 0.50000000 0.50127122 0.04070912 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 0.50127122 0.04070912 1.0 0.00000000 0.50254244 0.08141824 1.0 0.00000000 0.50381365 0.12212737 1.0 0.00000000 0.50508487 0.16283649 1.0 0.00000000 0.50635609 0.20354561 1.0 0.00000000 0.50762731 0.24425473 1.0 0.00000000 0.50889852 0.28496385 1.0 0.00000000 0.51016974 0.32567298 1.0 0.00000000 0.51144096 0.36638210 1.0 0.00000000 0.51271218 0.40709122 1.0 0.00000000 0.51398340 0.44780034 1.0 0.50000000 0.48601660 0.55219966 1.0 0.50000000 0.46392494 0.54982695 1.0 0.50000000 0.44183328 0.54745424 1.0 0.50000000 0.41974161 0.54508152 1.0 0.50000000 0.39764995 0.54270881 1.0 0.50000000 0.37555829 0.54033610 1.0 0.50000000 0.35346662 0.53796339 1.0 0.50000000 0.33137496 0.53559068 1.0 0.50000000 0.30928329 0.53321796 1.0 0.50000000 0.28719163 0.53084525 1.0 0.50000000 0.26509997 0.52847254 1.0 0.50000000 0.24300830 0.52609983 1.0 0.50000000 0.22091664 0.52372712 1.0 0.50000000 0.19882497 0.52135441 1.0 0.50000000 0.17673331 0.51898169 1.0 0.50000000 0.15464165 0.51660898 1.0 0.50000000 0.13254998 0.51423627 1.0 0.50000000 0.11045832 0.51186356 1.0 0.50000000 0.08836666 0.50949085 1.0 0.50000000 0.06627499 0.50711814 1.0 0.50000000 0.04418333 0.50474542 1.0 0.50000000 0.02209166 0.50237271 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46153846 1.0 0.50000000 0.00000000 0.42307692 1.0 0.50000000 0.00000000 0.38461538 1.0 0.50000000 0.00000000 0.34615385 1.0 0.50000000 0.00000000 0.30769231 1.0 0.50000000 0.00000000 0.26923077 1.0 0.50000000 0.00000000 0.23076923 1.0 0.50000000 0.00000000 0.19230769 1.0 0.50000000 0.00000000 0.15384615 1.0 0.50000000 0.00000000 0.11538462 1.0 0.50000000 0.00000000 0.07692308 1.0 0.50000000 0.00000000 0.03846154 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