! Pwscf input file created with ciftopw.py ! Compound: Tl4AuSe3 &control calculation = 'bands' prefix = 'Tl4AuSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5930920547946350 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5094853632246288 celldm(5) = -0.5094853632246288 celldm(6) = 0.0189707264492581 nat = 16 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 424.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 203 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01851471 0.01851471 0.50000000 1.0 -0.03702942 0.03702942 0.50000000 1.0 -0.05554413 0.05554413 0.50000000 1.0 -0.07405884 0.07405884 0.50000000 1.0 -0.09257355 0.09257355 0.50000000 1.0 -0.11108826 0.11108826 0.50000000 1.0 -0.12960297 0.12960297 0.50000000 1.0 -0.14811768 0.14811768 0.50000000 1.0 -0.16663239 0.16663239 0.50000000 1.0 -0.18514710 0.18514710 0.50000000 1.0 -0.20366181 0.20366181 0.50000000 1.0 -0.22217652 0.22217652 0.50000000 1.0 -0.24069123 0.24069123 0.50000000 1.0 -0.24069123 0.24069123 0.50000000 1.0 -0.25365667 0.25365667 0.48703456 1.0 -0.26662211 0.26662211 0.47406912 1.0 -0.27958755 0.27958755 0.46110368 1.0 -0.29255298 0.29255298 0.44813825 1.0 -0.30551842 0.30551842 0.43517281 1.0 -0.31848386 0.31848386 0.42220737 1.0 -0.33144930 0.33144930 0.40924193 1.0 -0.34441474 0.34441474 0.39627649 1.0 -0.35738018 0.35738018 0.38331105 1.0 -0.37034562 0.37034562 0.37034562 1.0 -0.37034562 0.37034562 0.37034562 1.0 -0.35662911 0.35662911 0.35662911 1.0 -0.34291261 0.34291261 0.34291261 1.0 -0.32919610 0.32919610 0.32919610 1.0 -0.31547960 0.31547960 0.31547960 1.0 -0.30176309 0.30176309 0.30176309 1.0 -0.28804659 0.28804659 0.28804659 1.0 -0.27433009 0.27433009 0.27433009 1.0 -0.26061358 0.26061358 0.26061358 1.0 -0.24689708 0.24689708 0.24689708 1.0 -0.23318057 0.23318057 0.23318057 1.0 -0.21946407 0.21946407 0.21946407 1.0 -0.20574756 0.20574756 0.20574756 1.0 -0.19203106 0.19203106 0.19203106 1.0 -0.17831456 0.17831456 0.17831456 1.0 -0.16459805 0.16459805 0.16459805 1.0 -0.15088155 0.15088155 0.15088155 1.0 -0.13716504 0.13716504 0.13716504 1.0 -0.12344854 0.12344854 0.12344854 1.0 -0.10973203 0.10973203 0.10973203 1.0 -0.09601553 0.09601553 0.09601553 1.0 -0.08229903 0.08229903 0.08229903 1.0 -0.06858252 0.06858252 0.06858252 1.0 -0.05486602 0.05486602 0.05486602 1.0 -0.04114951 0.04114951 0.04114951 1.0 -0.02743301 0.02743301 0.02743301 1.0 -0.01371650 0.01371650 0.01371650 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.01923077 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.05769231 0.05769231 -0.05769231 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.09615385 0.09615385 -0.09615385 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.13461538 0.13461538 -0.13461538 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.17307692 0.17307692 -0.17307692 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.21153846 0.21153846 -0.21153846 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.28846154 0.28846154 -0.28846154 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.32692308 0.32692308 -0.32692308 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.36538462 0.36538462 -0.36538462 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.40384615 0.40384615 -0.40384615 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.44230769 0.44230769 -0.44230769 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.48076923 0.48076923 -0.48076923 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48703456 0.51296544 -0.48703456 1.0 0.47406912 0.52593088 -0.47406912 1.0 0.46110368 0.53889632 -0.46110368 1.0 0.44813825 0.55186175 -0.44813825 1.0 0.43517281 0.56482719 -0.43517281 1.0 0.42220737 0.57779263 -0.42220737 1.0 0.40924193 0.59075807 -0.40924193 1.0 0.39627649 0.60372351 -0.39627649 1.0 0.38331105 0.61668895 -0.38331105 1.0 0.37034562 0.62965438 -0.37034562 1.0 0.37034562 0.62965438 -0.37034562 1.0 0.34719901 0.62155099 -0.34719901 1.0 0.32405241 0.61344759 -0.32405241 1.0 0.30090581 0.60534419 -0.30090581 1.0 0.27775921 0.59724079 -0.27775921 1.0 0.25461261 0.58913739 -0.25461261 1.0 0.23146601 0.58103399 -0.23146601 1.0 0.20831941 0.57293059 -0.20831941 1.0 0.18517281 0.56482719 -0.18517281 1.0 0.16202621 0.55672379 -0.16202621 1.0 0.13887961 0.54862039 -0.13887961 1.0 0.11573300 0.54051700 -0.11573300 1.0 0.09258640 0.53241360 -0.09258640 1.0 0.06943980 0.52431020 -0.06943980 1.0 0.04629320 0.51620680 -0.04629320 1.0 0.02314660 0.50810340 -0.02314660 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01315789 0.48684211 0.01315789 1.0 0.02631579 0.47368421 0.02631579 1.0 0.03947368 0.46052632 0.03947368 1.0 0.05263158 0.44736842 0.05263158 1.0 0.06578947 0.43421053 0.06578947 1.0 0.07894737 0.42105263 0.07894737 1.0 0.09210526 0.40789474 0.09210526 1.0 0.10526316 0.39473684 0.10526316 1.0 0.11842105 0.38157895 0.11842105 1.0 0.13157895 0.36842105 0.13157895 1.0 0.14473684 0.35526316 0.14473684 1.0 0.15789474 0.34210526 0.15789474 1.0 0.17105263 0.32894737 0.17105263 1.0 0.18421053 0.31578947 0.18421053 1.0 0.19736842 0.30263158 0.19736842 1.0 0.21052632 0.28947368 0.21052632 1.0 0.22368421 0.27631579 0.22368421 1.0 0.23684211 0.26315789 0.23684211 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.22273938 1.0 0.27777778 0.27777778 0.19547875 1.0 0.29166667 0.29166667 0.16821813 1.0 0.30555556 0.30555556 0.14095750 1.0 0.31944444 0.31944444 0.11369688 1.0 0.33333333 0.33333333 0.08643626 1.0 0.34722222 0.34722222 0.05917563 1.0 0.36111111 0.36111111 0.03191501 1.0 0.37500000 0.37500000 0.00465438 1.0 0.38888889 0.38888889 -0.02260624 1.0 0.40277778 0.40277778 -0.04986686 1.0 0.41666667 0.41666667 -0.07712749 1.0 0.43055556 0.43055556 -0.10438811 1.0 0.44444444 0.44444444 -0.13164874 1.0 0.45833333 0.45833333 -0.15890936 1.0 0.47222222 0.47222222 -0.18616998 1.0 0.48611111 0.48611111 -0.21343061 1.0 0.50000000 0.50000000 -0.24069123 1.0 0.50000000 0.50000000 -0.24069123 1.0 0.50000000 0.50000000 -0.25921329 1.0 0.50000000 0.50000000 -0.27773534 1.0 0.50000000 0.50000000 -0.29625740 1.0 0.50000000 0.50000000 -0.31477945 1.0 0.50000000 0.50000000 -0.33330151 1.0 0.50000000 0.50000000 -0.35182356 1.0 0.50000000 0.50000000 -0.37034562 1.0 0.50000000 0.50000000 -0.38886767 1.0 0.50000000 0.50000000 -0.40738973 1.0 0.50000000 0.50000000 -0.42591178 1.0 0.50000000 0.50000000 -0.44443384 1.0 0.50000000 0.50000000 -0.46295589 1.0 0.50000000 0.50000000 -0.48147795 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0