! Pwscf input file created with ciftopw.py ! Compound: K3Cu3As2 &control calculation = 'bands' prefix = 'K3Cu3As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2253460348920093 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.7072567001908234 celldm(5) = 0.7072567001908234 celldm(6) = 0.7072567001908234 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 0.00000000 -0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 -0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 0.00000000 -0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00900352 -0.00900352 1.0 0.50000000 0.01800705 -0.01800705 1.0 0.50000000 0.02701057 -0.02701057 1.0 0.50000000 0.03601410 -0.03601410 1.0 0.50000000 0.04501762 -0.04501762 1.0 0.50000000 0.05402115 -0.05402115 1.0 0.50000000 0.06302467 -0.06302467 1.0 0.50000000 0.07202820 -0.07202820 1.0 0.50000000 0.08103172 -0.08103172 1.0 0.50000000 0.09003524 -0.09003524 1.0 0.50000000 0.09903877 -0.09903877 1.0 0.50000000 0.10804229 -0.10804229 1.0 0.50000000 0.11704582 -0.11704582 1.0 0.50000000 0.12604934 -0.12604934 1.0 0.50000000 0.13505287 -0.13505287 1.0 0.50000000 0.14405639 -0.14405639 1.0 0.50000000 0.15305992 -0.15305992 1.0 0.50000000 0.16206344 -0.16206344 1.0 0.50000000 0.17106696 -0.17106696 1.0 0.50000000 0.18007049 -0.18007049 1.0 0.50000000 0.18907401 -0.18907401 1.0 0.50000000 0.19807754 -0.19807754 1.0 0.50000000 0.20708106 -0.20708106 1.0 0.79291894 0.50000000 0.20708106 1.0 0.78376522 0.50000000 0.21623478 1.0 0.77461150 0.50000000 0.22538850 1.0 0.76545779 0.50000000 0.23454221 1.0 0.75630407 0.50000000 0.24369593 1.0 0.74715035 0.50000000 0.25284965 1.0 0.73799664 0.50000000 0.26200336 1.0 0.72884292 0.50000000 0.27115708 1.0 0.71968920 0.50000000 0.28031080 1.0 0.71053549 0.50000000 0.28946451 1.0 0.70138177 0.50000000 0.29861823 1.0 0.69222805 0.50000000 0.30777195 1.0 0.68307434 0.50000000 0.31692566 1.0 0.67392062 0.50000000 0.32607938 1.0 0.66476690 0.50000000 0.33523310 1.0 0.65561319 0.50000000 0.34438681 1.0 0.64645947 0.50000000 0.35354053 1.0 0.63730575 0.50000000 0.36269425 1.0 0.62815204 0.50000000 0.37184796 1.0 0.61899832 0.50000000 0.38100168 1.0 0.60984460 0.50000000 0.39015540 1.0 0.60069088 0.50000000 0.39930912 1.0 0.59153717 0.50000000 0.40846283 1.0 0.58238345 0.50000000 0.41761655 1.0 0.57322973 0.50000000 0.42677027 1.0 0.56407602 0.50000000 0.43592398 1.0 0.55492230 0.50000000 0.44507770 1.0 0.54576858 0.50000000 0.45423142 1.0 0.53661487 0.50000000 0.46338513 1.0 0.52746115 0.50000000 0.47253885 1.0 0.51830743 0.50000000 0.48169257 1.0 0.50915372 0.50000000 0.49084628 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47916667 0.47916667 0.47916667 1.0 0.45833333 0.45833333 0.45833333 1.0 0.43750000 0.43750000 0.43750000 1.0 0.41666667 0.41666667 0.41666667 1.0 0.39583333 0.39583333 0.39583333 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35416667 0.35416667 0.35416667 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31250000 0.31250000 0.31250000 1.0 0.29166667 0.29166667 0.29166667 1.0 0.27083333 0.27083333 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22916667 0.22916667 0.22916667 1.0 0.20833333 0.20833333 0.20833333 1.0 0.18750000 0.18750000 0.18750000 1.0 0.16666667 0.16666667 0.16666667 1.0 0.14583333 0.14583333 0.14583333 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10416667 0.10416667 0.10416667 1.0 0.08333333 0.08333333 0.08333333 1.0 0.06250000 0.06250000 0.06250000 1.0 0.04166667 0.04166667 0.04166667 1.0 0.02083333 0.02083333 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00906514 0.00000000 -0.00906514 1.0 0.01813028 0.00000000 -0.01813028 1.0 0.02719543 -0.00000000 -0.02719543 1.0 0.03626057 0.00000000 -0.03626057 1.0 0.04532571 -0.00000000 -0.04532571 1.0 0.05439085 -0.00000000 -0.05439085 1.0 0.06345599 0.00000000 -0.06345599 1.0 0.07252113 0.00000000 -0.07252113 1.0 0.08158628 0.00000000 -0.08158628 1.0 0.09065142 -0.00000000 -0.09065142 1.0 0.09971656 -0.00000000 -0.09971656 1.0 0.10878170 -0.00000000 -0.10878170 1.0 0.11784684 0.00000000 -0.11784684 1.0 0.12691199 0.00000000 -0.12691199 1.0 0.13597713 0.00000000 -0.13597713 1.0 0.14504227 0.00000000 -0.14504227 1.0 0.15410741 0.00000000 -0.15410741 1.0 0.16317255 0.00000000 -0.16317255 1.0 0.17223769 0.00000000 -0.17223769 1.0 0.18130284 -0.00000000 -0.18130284 1.0 0.19036798 0.00000000 -0.19036798 1.0 0.19943312 -0.00000000 -0.19943312 1.0 0.20849826 -0.00000000 -0.20849826 1.0 0.21756340 -0.00000000 -0.21756340 1.0 0.22662855 -0.00000000 -0.22662855 1.0 0.23569369 0.00000000 -0.23569369 1.0 0.24475883 -0.00000000 -0.24475883 1.0 0.25382397 0.00000000 -0.25382397 1.0 0.26288911 0.00000000 -0.26288911 1.0 0.27195425 0.00000000 -0.27195425 1.0 0.28101940 0.00000000 -0.28101940 1.0 0.29008454 0.00000000 -0.29008454 1.0 0.29914968 0.00000000 -0.29914968 1.0 0.30821482 0.00000000 -0.30821482 1.0 0.31727996 0.00000000 -0.31727996 1.0 0.32634511 0.00000000 -0.32634511 1.0 0.33541025 -0.00000000 -0.33541025 1.0 0.34447539 0.00000000 -0.34447539 1.0 0.35354053 0.00000000 -0.35354053 1.0 0.64645947 0.35354053 0.00000000 1.0 0.63730575 0.36269425 0.00000000 1.0 0.62815204 0.37184796 0.00000000 1.0 0.61899832 0.38100168 0.00000000 1.0 0.60984460 0.39015540 0.00000000 1.0 0.60069088 0.39930912 0.00000000 1.0 0.59153717 0.40846283 0.00000000 1.0 0.58238345 0.41761655 0.00000000 1.0 0.57322973 0.42677027 0.00000000 1.0 0.56407602 0.43592398 0.00000000 1.0 0.55492230 0.44507770 0.00000000 1.0 0.54576858 0.45423142 0.00000000 1.0 0.53661487 0.46338513 0.00000000 1.0 0.52746115 0.47253885 0.00000000 1.0 0.51830743 0.48169257 0.00000000 1.0 0.50915372 0.49084628 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51627327 0.51627327 0.02300901 1.0 0.53254655 0.53254655 0.04601801 1.0 0.54881982 0.54881982 0.06902702 1.0 0.56509310 0.56509310 0.09203603 1.0 0.58136637 0.58136637 0.11504503 1.0 0.59763965 0.59763965 0.13805404 1.0 0.61391292 0.61391292 0.16106305 1.0 0.63018619 0.63018619 0.18407206 1.0 0.64645947 0.64645947 0.20708106 1.0 0.64645947 0.64645947 0.20708106 1.0 0.64122877 0.64122877 0.21754245 1.0 0.63599808 0.63599808 0.22800384 1.0 0.63076738 0.63076738 0.23846523 1.0 0.62553669 0.62553669 0.24892662 1.0 0.62030599 0.62030599 0.25938802 1.0 0.61507530 0.61507530 0.26984941 1.0 0.60984460 0.60984460 0.28031080 1.0 0.60461391 0.60461391 0.29077219 1.0 0.59938321 0.59938321 0.30123358 1.0 0.59415252 0.59415252 0.31169497 1.0 0.58892182 0.58892182 0.32215636 1.0 0.58369113 0.58369113 0.33261775 1.0 0.57846043 0.57846043 0.34307914 1.0 0.57322973 0.57322973 0.35354053 1.0 0.56799904 0.56799904 0.36400192 1.0 0.56276834 0.56276834 0.37446331 1.0 0.55753765 0.55753765 0.38492470 1.0 0.55230695 0.55230695 0.39538609 1.0 0.54707626 0.54707626 0.40584748 1.0 0.54184556 0.54184556 0.41630887 1.0 0.53661487 0.53661487 0.42677027 1.0 0.53138417 0.53138417 0.43723166 1.0 0.52615348 0.52615348 0.44769305 1.0 0.52092278 0.52092278 0.45815444 1.0 0.51569209 0.51569209 0.46861583 1.0 0.51046139 0.51046139 0.47907722 1.0 0.50523070 0.50523070 0.48953861 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51830743 0.02209628 0.02209628 1.0 0.53661487 0.04419257 0.04419257 1.0 0.55492230 0.06628885 0.06628885 1.0 0.57322973 0.08838513 0.08838513 1.0 0.59153717 0.11048142 0.11048142 1.0 0.60984460 0.13257770 0.13257770 1.0 0.62815204 0.15467398 0.15467398 1.0 0.64645947 0.17677027 0.17677027 1.0 0.66476690 0.19886655 0.19886655 1.0 0.68307434 0.22096283 0.22096283 1.0 0.70138177 0.24305912 0.24305912 1.0 0.71968920 0.26515540 0.26515540 1.0 0.73799664 0.28725168 0.28725168 1.0 0.75630407 0.30934796 0.30934796 1.0 0.77461150 0.33144425 0.33144425 1.0 0.79291894 0.35354053 0.35354053 1.0