! Pwscf input file created with ciftopw.py ! Compound: Pd(NO3)2 &control calculation = 'bands' prefix = 'PdxNO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2228936760721005 celldm(2) = 0.7899105895031067 celldm(3) = 1.3690007910632960 celldm(4) = 0.3040236903697224 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 242 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01465415 0.50772136 1.0 0.00000000 0.02930830 0.51544272 1.0 0.00000000 0.04396245 0.52316408 1.0 0.00000000 0.05861660 0.53088544 1.0 0.00000000 0.07327075 0.53860680 1.0 0.00000000 0.08792490 0.54632816 1.0 0.00000000 0.10257905 0.55404952 1.0 0.00000000 0.11723320 0.56177088 1.0 0.00000000 0.13188735 0.56949224 1.0 0.00000000 0.14654150 0.57721360 1.0 0.00000000 0.16119565 0.58493496 1.0 0.00000000 0.17584980 0.59265632 1.0 0.00000000 0.19050395 0.60037768 1.0 0.00000000 0.20515810 0.60809904 1.0 0.00000000 0.21981225 0.61582040 1.0 0.00000000 0.23446640 0.62354176 1.0 0.00000000 0.24912055 0.63126312 1.0 0.00000000 0.26377470 0.63898448 1.0 0.00000000 0.27842885 0.64670584 1.0 0.00000000 0.29308299 0.65442720 1.0 0.00000000 0.30773714 0.66214856 1.0 0.00000000 0.32239129 0.66986993 1.0 0.00000000 0.33704544 0.67759129 1.0 0.00000000 0.35169959 0.68531265 1.0 0.00000000 0.36635374 0.69303401 1.0 0.00000000 0.38100789 0.70075537 1.0 0.00000000 0.39566204 0.70847673 1.0 0.00000000 0.41031619 0.71619809 1.0 0.00000000 0.42497034 0.72391945 1.0 0.00000000 0.43962449 0.73164081 1.0 0.00000000 0.45427864 0.73936217 1.0 0.00000000 0.45427864 0.73936217 1.0 0.00000000 0.45808876 0.71941532 1.0 0.00000000 0.46189887 0.69946847 1.0 0.00000000 0.46570898 0.67952163 1.0 0.00000000 0.46951909 0.65957478 1.0 0.00000000 0.47332921 0.63962793 1.0 0.00000000 0.47713932 0.61968108 1.0 0.00000000 0.48094943 0.59973424 1.0 0.00000000 0.48475955 0.57978739 1.0 0.00000000 0.48856966 0.55984054 1.0 0.00000000 0.49237977 0.53989369 1.0 0.00000000 0.49618989 0.51994685 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01851852 0.50000000 0.50000000 1.0 0.03703704 0.50000000 0.50000000 1.0 0.05555556 0.50000000 0.50000000 1.0 0.07407407 0.50000000 0.50000000 1.0 0.09259259 0.50000000 0.50000000 1.0 0.11111111 0.50000000 0.50000000 1.0 0.12962963 0.50000000 0.50000000 1.0 0.14814815 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.18518519 0.50000000 0.50000000 1.0 0.20370370 0.50000000 0.50000000 1.0 0.22222222 0.50000000 0.50000000 1.0 0.24074074 0.50000000 0.50000000 1.0 0.25925926 0.50000000 0.50000000 1.0 0.27777778 0.50000000 0.50000000 1.0 0.29629630 0.50000000 0.50000000 1.0 0.31481481 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.35185185 0.50000000 0.50000000 1.0 0.37037037 0.50000000 0.50000000 1.0 0.38888889 0.50000000 0.50000000 1.0 0.40740741 0.50000000 0.50000000 1.0 0.42592593 0.50000000 0.50000000 1.0 0.44444444 0.50000000 0.50000000 1.0 0.46296296 0.50000000 0.50000000 1.0 0.48148148 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50381011 0.48005315 1.0 0.50000000 0.50762023 0.46010631 1.0 0.50000000 0.51143034 0.44015946 1.0 0.50000000 0.51524045 0.42021261 1.0 0.50000000 0.51905057 0.40026576 1.0 0.50000000 0.52286068 0.38031892 1.0 0.50000000 0.52667079 0.36037207 1.0 0.50000000 0.53048091 0.34042522 1.0 0.50000000 0.53429102 0.32047837 1.0 0.50000000 0.53810113 0.30053153 1.0 0.50000000 0.54191124 0.28058468 1.0 0.50000000 0.54572136 0.26063783 1.0 0.50000000 0.54572136 0.26063783 1.0 0.50000000 0.54156487 0.23694348 1.0 0.50000000 0.53740838 0.21324914 1.0 0.50000000 0.53325190 0.18955479 1.0 0.50000000 0.52909541 0.16586044 1.0 0.50000000 0.52493892 0.14216609 1.0 0.50000000 0.52078244 0.11847174 1.0 0.50000000 0.51662595 0.09477739 1.0 0.50000000 0.51246946 0.07108305 1.0 0.50000000 0.50831297 0.04738870 1.0 0.50000000 0.50415649 0.02369435 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48148148 0.50000000 0.00000000 1.0 0.46296296 0.50000000 0.00000000 1.0 0.44444444 0.50000000 0.00000000 1.0 0.42592593 0.50000000 0.00000000 1.0 0.40740741 0.50000000 0.00000000 1.0 0.38888889 0.50000000 0.00000000 1.0 0.37037037 0.50000000 0.00000000 1.0 0.35185185 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31481481 0.50000000 0.00000000 1.0 0.29629630 0.50000000 0.00000000 1.0 0.27777778 0.50000000 0.00000000 1.0 0.25925926 0.50000000 0.00000000 1.0 0.24074074 0.50000000 0.00000000 1.0 0.22222222 0.50000000 0.00000000 1.0 0.20370370 0.50000000 0.00000000 1.0 0.18518519 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.14814815 0.50000000 0.00000000 1.0 0.12962963 0.50000000 0.00000000 1.0 0.11111111 0.50000000 0.00000000 1.0 0.09259259 0.50000000 0.00000000 1.0 0.07407407 0.50000000 0.00000000 1.0 0.05555556 0.50000000 0.00000000 1.0 0.03703704 0.50000000 0.00000000 1.0 0.01851852 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50415649 0.02369435 1.0 0.00000000 0.50831297 0.04738870 1.0 0.00000000 0.51246946 0.07108305 1.0 0.00000000 0.51662595 0.09477739 1.0 0.00000000 0.52078244 0.11847174 1.0 0.00000000 0.52493892 0.14216609 1.0 0.00000000 0.52909541 0.16586044 1.0 0.00000000 0.53325190 0.18955479 1.0 0.00000000 0.53740838 0.21324914 1.0 0.00000000 0.54156487 0.23694348 1.0 0.00000000 0.54572136 0.26063783 1.0 0.50000000 0.45427864 0.73936217 1.0 0.50000000 0.43962449 0.73164081 1.0 0.50000000 0.42497034 0.72391945 1.0 0.50000000 0.41031619 0.71619809 1.0 0.50000000 0.39566204 0.70847673 1.0 0.50000000 0.38100789 0.70075537 1.0 0.50000000 0.36635374 0.69303401 1.0 0.50000000 0.35169959 0.68531265 1.0 0.50000000 0.33704544 0.67759129 1.0 0.50000000 0.32239129 0.66986993 1.0 0.50000000 0.30773714 0.66214856 1.0 0.50000000 0.29308299 0.65442720 1.0 0.50000000 0.27842885 0.64670584 1.0 0.50000000 0.26377470 0.63898448 1.0 0.50000000 0.24912055 0.63126312 1.0 0.50000000 0.23446640 0.62354176 1.0 0.50000000 0.21981225 0.61582040 1.0 0.50000000 0.20515810 0.60809904 1.0 0.50000000 0.19050395 0.60037768 1.0 0.50000000 0.17584980 0.59265632 1.0 0.50000000 0.16119565 0.58493496 1.0 0.50000000 0.14654150 0.57721360 1.0 0.50000000 0.13188735 0.56949224 1.0 0.50000000 0.11723320 0.56177088 1.0 0.50000000 0.10257905 0.55404952 1.0 0.50000000 0.08792490 0.54632816 1.0 0.50000000 0.07327075 0.53860680 1.0 0.50000000 0.05861660 0.53088544 1.0 0.50000000 0.04396245 0.52316408 1.0 0.50000000 0.02930830 0.51544272 1.0 0.50000000 0.01465415 0.50772136 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47619048 1.0 0.50000000 0.00000000 0.45238095 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.40476190 1.0 0.50000000 0.00000000 0.38095238 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30952381 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.26190476 1.0 0.50000000 0.00000000 0.23809524 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19047619 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.11904762 1.0 0.50000000 0.00000000 0.09523810 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.04761905 1.0 0.50000000 0.00000000 0.02380952 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 0.00000000 0.50000000 1.0 0.03703704 0.00000000 0.50000000 1.0 0.05555556 0.00000000 0.50000000 1.0 0.07407407 0.00000000 0.50000000 1.0 0.09259259 0.00000000 0.50000000 1.0 0.11111111 0.00000000 0.50000000 1.0 0.12962963 0.00000000 0.50000000 1.0 0.14814815 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18518519 0.00000000 0.50000000 1.0 0.20370370 0.00000000 0.50000000 1.0 0.22222222 0.00000000 0.50000000 1.0 0.24074074 0.00000000 0.50000000 1.0 0.25925926 0.00000000 0.50000000 1.0 0.27777778 0.00000000 0.50000000 1.0 0.29629630 0.00000000 0.50000000 1.0 0.31481481 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35185185 0.00000000 0.50000000 1.0 0.37037037 0.00000000 0.50000000 1.0 0.38888889 0.00000000 0.50000000 1.0 0.40740741 0.00000000 0.50000000 1.0 0.42592593 0.00000000 0.50000000 1.0 0.44444444 0.00000000 0.50000000 1.0 0.46296296 0.00000000 0.50000000 1.0 0.48148148 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0