! Pwscf input file created with ciftopw.py ! Compound: Li4TiO4 &control calculation = 'bands' prefix = 'Li4TiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2568753789470737 celldm(2) = 1.0000000000000002 celldm(3) = 1.1306435947441222 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0623464278624523 nat = 18 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 338 0.00000000 0.00000000 0.00000000 1.0 0.01176641 0.01176641 0.00000000 1.0 0.02353281 0.02353281 0.00000000 1.0 0.03529922 0.03529922 0.00000000 1.0 0.04706563 0.04706563 0.00000000 1.0 0.05883203 0.05883203 0.00000000 1.0 0.07059844 0.07059844 0.00000000 1.0 0.08236485 0.08236485 0.00000000 1.0 0.09413125 0.09413125 0.00000000 1.0 0.10589766 0.10589766 0.00000000 1.0 0.11766407 0.11766407 0.00000000 1.0 0.12943047 0.12943047 0.00000000 1.0 0.14119688 0.14119688 0.00000000 1.0 0.15296329 0.15296329 0.00000000 1.0 0.16472969 0.16472969 0.00000000 1.0 0.17649610 0.17649610 0.00000000 1.0 0.18826251 0.18826251 0.00000000 1.0 0.20002891 0.20002891 0.00000000 1.0 0.21179532 0.21179532 0.00000000 1.0 0.22356173 0.22356173 0.00000000 1.0 0.23532813 0.23532813 0.00000000 1.0 0.24709454 0.24709454 0.00000000 1.0 0.25886094 0.25886094 0.00000000 1.0 0.27062735 0.27062735 0.00000000 1.0 0.28239376 0.28239376 0.00000000 1.0 0.29416016 0.29416016 0.00000000 1.0 0.30592657 0.30592657 0.00000000 1.0 0.31769298 0.31769298 0.00000000 1.0 0.32945938 0.32945938 0.00000000 1.0 0.34122579 0.34122579 0.00000000 1.0 0.35299220 0.35299220 0.00000000 1.0 0.36475860 0.36475860 0.00000000 1.0 0.37652501 0.37652501 0.00000000 1.0 0.38829142 0.38829142 0.00000000 1.0 0.40005782 0.40005782 0.00000000 1.0 0.41182423 0.41182423 0.00000000 1.0 0.42359064 0.42359064 0.00000000 1.0 0.43535704 0.43535704 0.00000000 1.0 0.44712345 0.44712345 0.00000000 1.0 0.45888986 0.45888986 0.00000000 1.0 0.47065626 0.47065626 0.00000000 1.0 0.47065626 0.47065626 0.00000000 1.0 0.45384711 0.47170425 0.00000000 1.0 0.43703796 0.47275224 0.00000000 1.0 0.42022881 0.47380024 0.00000000 1.0 0.40341965 0.47484823 0.00000000 1.0 0.38661050 0.47589622 0.00000000 1.0 0.36980135 0.47694421 0.00000000 1.0 0.35299220 0.47799220 0.00000000 1.0 0.33618305 0.47904019 0.00000000 1.0 0.31937389 0.48008818 0.00000000 1.0 0.30256474 0.48113617 0.00000000 1.0 0.28575559 0.48218416 0.00000000 1.0 0.26894644 0.48323215 0.00000000 1.0 0.25213728 0.48428014 0.00000000 1.0 0.23532813 0.48532813 0.00000000 1.0 0.21851898 0.48637612 0.00000000 1.0 0.20170983 0.48742411 0.00000000 1.0 0.18490067 0.48847210 0.00000000 1.0 0.16809152 0.48952009 0.00000000 1.0 0.15128237 0.49056808 0.00000000 1.0 0.13447322 0.49161608 0.00000000 1.0 0.11766407 0.49266407 0.00000000 1.0 0.10085491 0.49371206 0.00000000 1.0 0.08404576 0.49476005 0.00000000 1.0 0.06723661 0.49580804 0.00000000 1.0 0.05042746 0.49685603 0.00000000 1.0 0.03361830 0.49790402 0.00000000 1.0 0.01680915 0.49895201 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01923077 1.0 -0.00000000 0.50000000 0.03846154 1.0 -0.00000000 0.50000000 0.05769231 1.0 -0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.09615385 1.0 -0.00000000 0.50000000 0.11538462 1.0 -0.00000000 0.50000000 0.13461538 1.0 -0.00000000 0.50000000 0.15384615 1.0 -0.00000000 0.50000000 0.17307692 1.0 -0.00000000 0.50000000 0.19230769 1.0 -0.00000000 0.50000000 0.21153846 1.0 -0.00000000 0.50000000 0.23076923 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.26923077 1.0 -0.00000000 0.50000000 0.28846154 1.0 -0.00000000 0.50000000 0.30769231 1.0 -0.00000000 0.50000000 0.32692308 1.0 -0.00000000 0.50000000 0.34615385 1.0 -0.00000000 0.50000000 0.36538462 1.0 -0.00000000 0.50000000 0.38461538 1.0 -0.00000000 0.50000000 0.40384615 1.0 -0.00000000 0.50000000 0.42307692 1.0 -0.00000000 0.50000000 0.44230769 1.0 -0.00000000 0.50000000 0.46153846 1.0 -0.00000000 0.50000000 0.48076923 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01680915 0.49895201 0.50000000 1.0 0.03361830 0.49790402 0.50000000 1.0 0.05042746 0.49685603 0.50000000 1.0 0.06723661 0.49580804 0.50000000 1.0 0.08404576 0.49476005 0.50000000 1.0 0.10085491 0.49371206 0.50000000 1.0 0.11766407 0.49266407 0.50000000 1.0 0.13447322 0.49161608 0.50000000 1.0 0.15128237 0.49056808 0.50000000 1.0 0.16809152 0.48952009 0.50000000 1.0 0.18490067 0.48847210 0.50000000 1.0 0.20170983 0.48742411 0.50000000 1.0 0.21851898 0.48637612 0.50000000 1.0 0.23532813 0.48532813 0.50000000 1.0 0.25213728 0.48428014 0.50000000 1.0 0.26894644 0.48323215 0.50000000 1.0 0.28575559 0.48218416 0.50000000 1.0 0.30256474 0.48113617 0.50000000 1.0 0.31937389 0.48008818 0.50000000 1.0 0.33618305 0.47904019 0.50000000 1.0 0.35299220 0.47799220 0.50000000 1.0 0.36980135 0.47694421 0.50000000 1.0 0.38661050 0.47589622 0.50000000 1.0 0.40341965 0.47484823 0.50000000 1.0 0.42022881 0.47380024 0.50000000 1.0 0.43703796 0.47275224 0.50000000 1.0 0.45384711 0.47170425 0.50000000 1.0 0.47065626 0.47065626 0.50000000 1.0 0.47065626 0.47065626 0.50000000 1.0 0.45888986 0.45888986 0.50000000 1.0 0.44712345 0.44712345 0.50000000 1.0 0.43535704 0.43535704 0.50000000 1.0 0.42359064 0.42359064 0.50000000 1.0 0.41182423 0.41182423 0.50000000 1.0 0.40005782 0.40005782 0.50000000 1.0 0.38829142 0.38829142 0.50000000 1.0 0.37652501 0.37652501 0.50000000 1.0 0.36475860 0.36475860 0.50000000 1.0 0.35299220 0.35299220 0.50000000 1.0 0.34122579 0.34122579 0.50000000 1.0 0.32945938 0.32945938 0.50000000 1.0 0.31769298 0.31769298 0.50000000 1.0 0.30592657 0.30592657 0.50000000 1.0 0.29416016 0.29416016 0.50000000 1.0 0.28239376 0.28239376 0.50000000 1.0 0.27062735 0.27062735 0.50000000 1.0 0.25886094 0.25886094 0.50000000 1.0 0.24709454 0.24709454 0.50000000 1.0 0.23532813 0.23532813 0.50000000 1.0 0.22356173 0.22356173 0.50000000 1.0 0.21179532 0.21179532 0.50000000 1.0 0.20002891 0.20002891 0.50000000 1.0 0.18826251 0.18826251 0.50000000 1.0 0.17649610 0.17649610 0.50000000 1.0 0.16472969 0.16472969 0.50000000 1.0 0.15296329 0.15296329 0.50000000 1.0 0.14119688 0.14119688 0.50000000 1.0 0.12943047 0.12943047 0.50000000 1.0 0.11766407 0.11766407 0.50000000 1.0 0.10589766 0.10589766 0.50000000 1.0 0.09413125 0.09413125 0.50000000 1.0 0.08236485 0.08236485 0.50000000 1.0 0.07059844 0.07059844 0.50000000 1.0 0.05883203 0.05883203 0.50000000 1.0 0.04706563 0.04706563 0.50000000 1.0 0.03529922 0.03529922 0.50000000 1.0 0.02353281 0.02353281 0.50000000 1.0 0.01176641 0.01176641 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48076923 1.0 -0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.44230769 1.0 -0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.40384615 1.0 -0.00000000 0.00000000 0.38461538 1.0 -0.00000000 0.00000000 0.36538462 1.0 -0.00000000 0.00000000 0.34615385 1.0 -0.00000000 0.00000000 0.32692308 1.0 -0.00000000 0.00000000 0.30769231 1.0 -0.00000000 0.00000000 0.28846154 1.0 -0.00000000 0.00000000 0.26923077 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.23076923 1.0 -0.00000000 0.00000000 0.21153846 1.0 -0.00000000 0.00000000 0.19230769 1.0 -0.00000000 0.00000000 0.17307692 1.0 -0.00000000 0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.13461538 1.0 -0.00000000 -0.00000000 0.11538462 1.0 -0.00000000 0.00000000 0.09615385 1.0 -0.00000000 -0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.05769231 1.0 -0.00000000 0.00000000 0.03846154 1.0 -0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01250000 0.01250000 0.00000000 1.0 -0.02500000 0.02500000 0.00000000 1.0 -0.03750000 0.03750000 0.00000000 1.0 -0.05000000 0.05000000 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07500000 0.07500000 0.00000000 1.0 -0.08750000 0.08750000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.11250000 0.11250000 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.13750000 0.13750000 0.00000000 1.0 -0.15000000 0.15000000 0.00000000 1.0 -0.16250000 0.16250000 0.00000000 1.0 -0.17500000 0.17500000 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.21250000 0.21250000 0.00000000 1.0 -0.22500000 0.22500000 0.00000000 1.0 -0.23750000 0.23750000 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26250000 0.26250000 0.00000000 1.0 -0.27500000 0.27500000 0.00000000 1.0 -0.28750000 0.28750000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32500000 0.32500000 0.00000000 1.0 -0.33750000 0.33750000 0.00000000 1.0 -0.35000000 0.35000000 0.00000000 1.0 -0.36250000 0.36250000 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.38750000 0.38750000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.41250000 0.41250000 0.00000000 1.0 -0.42500000 0.42500000 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45000000 0.45000000 0.00000000 1.0 -0.46250000 0.46250000 0.00000000 1.0 -0.47500000 0.47500000 0.00000000 1.0 -0.48750000 0.48750000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49021875 0.50978125 0.00000000 1.0 -0.48043751 0.51956249 0.00000000 1.0 -0.47065626 0.52934374 0.00000000 1.0 -0.47065626 0.52934374 0.00000000 1.0 -0.47065626 0.52934374 0.01923077 1.0 -0.47065626 0.52934374 0.03846154 1.0 -0.47065626 0.52934374 0.05769231 1.0 -0.47065626 0.52934374 0.07692308 1.0 -0.47065626 0.52934374 0.09615385 1.0 -0.47065626 0.52934374 0.11538462 1.0 -0.47065626 0.52934374 0.13461538 1.0 -0.47065626 0.52934374 0.15384615 1.0 -0.47065626 0.52934374 0.17307692 1.0 -0.47065626 0.52934374 0.19230769 1.0 -0.47065626 0.52934374 0.21153846 1.0 -0.47065626 0.52934374 0.23076923 1.0 -0.47065626 0.52934374 0.25000000 1.0 -0.47065626 0.52934374 0.26923077 1.0 -0.47065626 0.52934374 0.28846154 1.0 -0.47065626 0.52934374 0.30769231 1.0 -0.47065626 0.52934374 0.32692308 1.0 -0.47065626 0.52934374 0.34615385 1.0 -0.47065626 0.52934374 0.36538462 1.0 -0.47065626 0.52934374 0.38461538 1.0 -0.47065626 0.52934374 0.40384615 1.0 -0.47065626 0.52934374 0.42307692 1.0 -0.47065626 0.52934374 0.44230769 1.0 -0.47065626 0.52934374 0.46153846 1.0 -0.47065626 0.52934374 0.48076923 1.0 -0.47065626 0.52934374 0.50000000 1.0 -0.47065626 0.52934374 0.50000000 1.0 -0.48043751 0.51956249 0.50000000 1.0 -0.49021875 0.50978125 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48076923 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.44230769 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.40384615 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.36538462 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.32692308 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.28846154 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.21153846 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.17307692 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.13461538 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.09615385 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.05769231 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.01923077 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01250000 0.01250000 0.50000000 1.0 -0.02500000 0.02500000 0.50000000 1.0 -0.03750000 0.03750000 0.50000000 1.0 -0.05000000 0.05000000 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07500000 0.07500000 0.50000000 1.0 -0.08750000 0.08750000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.11250000 0.11250000 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.13750000 0.13750000 0.50000000 1.0 -0.15000000 0.15000000 0.50000000 1.0 -0.16250000 0.16250000 0.50000000 1.0 -0.17500000 0.17500000 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.21250000 0.21250000 0.50000000 1.0 -0.22500000 0.22500000 0.50000000 1.0 -0.23750000 0.23750000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26250000 0.26250000 0.50000000 1.0 -0.27500000 0.27500000 0.50000000 1.0 -0.28750000 0.28750000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32500000 0.32500000 0.50000000 1.0 -0.33750000 0.33750000 0.50000000 1.0 -0.35000000 0.35000000 0.50000000 1.0 -0.36250000 0.36250000 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.38750000 0.38750000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.41250000 0.41250000 0.50000000 1.0 -0.42500000 0.42500000 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45000000 0.45000000 0.50000000 1.0 -0.46250000 0.46250000 0.50000000 1.0 -0.47500000 0.47500000 0.50000000 1.0 -0.48750000 0.48750000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0