! Pwscf input file created with ciftopw.py ! Compound: Ca2Cu &control calculation = 'bands' prefix = 'Ca2Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8631498402289992 celldm(2) = 1.4722422494592649 celldm(3) = 3.4919490507089646 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.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 312 0.00000000 0.00000000 0.00000000 1.0 0.01315789 -0.00000000 0.00000000 1.0 0.02631579 -0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 -0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 -0.00000000 0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 0.00000000 0.00000000 1.0 0.21052632 -0.00000000 0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 -0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40789474 0.00000000 0.00000000 1.0 0.42105263 -0.00000000 0.00000000 1.0 0.43421053 -0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01923077 0.00000000 1.0 0.50000000 0.03846154 0.00000000 1.0 0.50000000 0.05769231 0.00000000 1.0 0.50000000 0.07692308 0.00000000 1.0 0.50000000 0.09615385 0.00000000 1.0 0.50000000 0.11538462 0.00000000 1.0 0.50000000 0.13461538 0.00000000 1.0 0.50000000 0.15384615 0.00000000 1.0 0.50000000 0.17307692 0.00000000 1.0 0.50000000 0.19230769 0.00000000 1.0 0.50000000 0.21153846 0.00000000 1.0 0.50000000 0.23076923 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26923077 0.00000000 1.0 0.50000000 0.28846154 0.00000000 1.0 0.50000000 0.30769231 0.00000000 1.0 0.50000000 0.32692308 0.00000000 1.0 0.50000000 0.34615385 0.00000000 1.0 0.50000000 0.36538462 0.00000000 1.0 0.50000000 0.38461538 0.00000000 1.0 0.50000000 0.40384615 0.00000000 1.0 0.50000000 0.42307692 0.00000000 1.0 0.50000000 0.44230769 0.00000000 1.0 0.50000000 0.46153846 0.00000000 1.0 0.50000000 0.48076923 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48684211 0.50000000 0.00000000 1.0 0.47368421 0.50000000 0.00000000 1.0 0.46052632 0.50000000 0.00000000 1.0 0.44736842 0.50000000 0.00000000 1.0 0.43421053 0.50000000 0.00000000 1.0 0.42105263 0.50000000 0.00000000 1.0 0.40789474 0.50000000 0.00000000 1.0 0.39473684 0.50000000 0.00000000 1.0 0.38157895 0.50000000 0.00000000 1.0 0.36842105 0.50000000 0.00000000 1.0 0.35526316 0.50000000 0.00000000 1.0 0.34210526 0.50000000 0.00000000 1.0 0.32894737 0.50000000 0.00000000 1.0 0.31578947 0.50000000 0.00000000 1.0 0.30263158 0.50000000 0.00000000 1.0 0.28947368 0.50000000 0.00000000 1.0 0.27631579 0.50000000 0.00000000 1.0 0.26315789 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23684211 0.50000000 0.00000000 1.0 0.22368421 0.50000000 0.00000000 1.0 0.21052632 0.50000000 0.00000000 1.0 0.19736842 0.50000000 0.00000000 1.0 0.18421053 0.50000000 0.00000000 1.0 0.17105263 0.50000000 0.00000000 1.0 0.15789474 0.50000000 0.00000000 1.0 0.14473684 0.50000000 0.00000000 1.0 0.13157895 0.50000000 0.00000000 1.0 0.11842105 0.50000000 0.00000000 1.0 0.10526316 0.50000000 0.00000000 1.0 0.09210526 0.50000000 0.00000000 1.0 0.07894737 0.50000000 0.00000000 1.0 0.06578947 0.50000000 0.00000000 1.0 0.05263158 0.50000000 0.00000000 1.0 0.03947368 0.50000000 0.00000000 1.0 0.02631579 0.50000000 0.00000000 1.0 0.01315789 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48076923 0.00000000 1.0 0.00000000 0.46153846 0.00000000 1.0 0.00000000 0.44230769 0.00000000 1.0 0.00000000 0.42307692 0.00000000 1.0 0.00000000 0.40384615 0.00000000 1.0 0.00000000 0.38461538 0.00000000 1.0 0.00000000 0.36538462 0.00000000 1.0 0.00000000 0.34615385 0.00000000 1.0 0.00000000 0.32692308 0.00000000 1.0 0.00000000 0.30769231 0.00000000 1.0 0.00000000 0.28846154 0.00000000 1.0 0.00000000 0.26923077 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23076923 0.00000000 1.0 0.00000000 0.21153846 0.00000000 1.0 0.00000000 0.19230769 0.00000000 1.0 0.00000000 0.17307692 0.00000000 1.0 0.00000000 0.15384615 0.00000000 1.0 0.00000000 0.13461538 0.00000000 1.0 0.00000000 0.11538462 0.00000000 1.0 0.00000000 0.09615385 0.00000000 1.0 0.00000000 0.07692308 0.00000000 1.0 0.00000000 0.05769231 0.00000000 1.0 0.00000000 0.03846154 0.00000000 1.0 0.00000000 0.01923077 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.40909091 1.0 -0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.00000000 0.50000000 1.0 0.02631579 0.00000000 0.50000000 1.0 0.03947368 0.00000000 0.50000000 1.0 0.05263158 0.00000000 0.50000000 1.0 0.06578947 0.00000000 0.50000000 1.0 0.07894737 0.00000000 0.50000000 1.0 0.09210526 0.00000000 0.50000000 1.0 0.10526316 0.00000000 0.50000000 1.0 0.11842105 0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.14473684 0.00000000 0.50000000 1.0 0.15789474 0.00000000 0.50000000 1.0 0.17105263 0.00000000 0.50000000 1.0 0.18421053 0.00000000 0.50000000 1.0 0.19736842 0.00000000 0.50000000 1.0 0.21052632 -0.00000000 0.50000000 1.0 0.22368421 0.00000000 0.50000000 1.0 0.23684211 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26315789 0.00000000 0.50000000 1.0 0.27631579 0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.30263158 0.00000000 0.50000000 1.0 0.31578947 0.00000000 0.50000000 1.0 0.32894737 0.00000000 0.50000000 1.0 0.34210526 0.00000000 0.50000000 1.0 0.35526316 0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.38157895 0.00000000 0.50000000 1.0 0.39473684 0.00000000 0.50000000 1.0 0.40789474 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.43421053 -0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.46052632 -0.00000000 0.50000000 1.0 0.47368421 0.00000000 0.50000000 1.0 0.48684211 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01923077 0.50000000 1.0 0.50000000 0.03846154 0.50000000 1.0 0.50000000 0.05769231 0.50000000 1.0 0.50000000 0.07692308 0.50000000 1.0 0.50000000 0.09615385 0.50000000 1.0 0.50000000 0.11538462 0.50000000 1.0 0.50000000 0.13461538 0.50000000 1.0 0.50000000 0.15384615 0.50000000 1.0 0.50000000 0.17307692 0.50000000 1.0 0.50000000 0.19230769 0.50000000 1.0 0.50000000 0.21153846 0.50000000 1.0 0.50000000 0.23076923 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26923077 0.50000000 1.0 0.50000000 0.28846154 0.50000000 1.0 0.50000000 0.30769231 0.50000000 1.0 0.50000000 0.32692308 0.50000000 1.0 0.50000000 0.34615385 0.50000000 1.0 0.50000000 0.36538462 0.50000000 1.0 0.50000000 0.38461538 0.50000000 1.0 0.50000000 0.40384615 0.50000000 1.0 0.50000000 0.42307692 0.50000000 1.0 0.50000000 0.44230769 0.50000000 1.0 0.50000000 0.46153846 0.50000000 1.0 0.50000000 0.48076923 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48684211 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.46052632 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.43421053 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.40789474 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.38157895 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.35526316 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.32894737 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.30263158 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.27631579 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.22368421 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.19736842 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.17105263 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.14473684 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.11842105 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.09210526 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.06578947 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.03947368 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.01315789 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48076923 0.50000000 1.0 0.00000000 0.46153846 0.50000000 1.0 0.00000000 0.44230769 0.50000000 1.0 0.00000000 0.42307692 0.50000000 1.0 0.00000000 0.40384615 0.50000000 1.0 0.00000000 0.38461538 0.50000000 1.0 0.00000000 0.36538462 0.50000000 1.0 0.00000000 0.34615385 0.50000000 1.0 0.00000000 0.32692308 0.50000000 1.0 0.00000000 0.30769231 0.50000000 1.0 0.00000000 0.28846154 0.50000000 1.0 0.00000000 0.26923077 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23076923 0.50000000 1.0 0.00000000 0.21153846 0.50000000 1.0 0.00000000 0.19230769 0.50000000 1.0 0.00000000 0.17307692 0.50000000 1.0 0.00000000 0.15384615 0.50000000 1.0 0.00000000 0.13461538 0.50000000 1.0 0.00000000 0.11538462 0.50000000 1.0 0.00000000 0.09615385 0.50000000 1.0 0.00000000 0.07692308 0.50000000 1.0 0.00000000 0.05769231 0.50000000 1.0 0.00000000 0.03846154 0.50000000 1.0 0.00000000 0.01923077 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.04545455 1.0 0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.13636364 1.0 0.00000000 0.50000000 0.18181818 1.0 -0.00000000 0.50000000 0.22727273 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.40909091 1.0 -0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 -0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.04545455 1.0 0.50000000 0.50000000 0.09090909 1.0 0.50000000 0.50000000 0.13636364 1.0 0.50000000 0.50000000 0.18181818 1.0 0.50000000 0.50000000 0.22727273 1.0 0.50000000 0.50000000 0.27272727 1.0 0.50000000 0.50000000 0.31818182 1.0 0.50000000 0.50000000 0.36363636 1.0 0.50000000 0.50000000 0.40909091 1.0 0.50000000 0.50000000 0.45454545 1.0 0.50000000 0.50000000 0.50000000 1.0