! Pwscf input file created with ciftopw.py ! Compound: Rb2NiF4 &control calculation = 'bands' prefix = 'Rb2NiF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0559305326755251 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8491153025284367 celldm(5) = -0.8491153025284367 celldm(6) = 0.6982306050568734 nat = 7 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00909091 1.0 0.00000000 0.00000000 0.01818182 1.0 0.00000000 0.00000000 0.02727273 1.0 0.00000000 0.00000000 0.03636364 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.05454545 1.0 0.00000000 -0.00000000 0.06363636 1.0 0.00000000 0.00000000 0.07272727 1.0 0.00000000 0.00000000 0.08181818 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.10909091 1.0 0.00000000 -0.00000000 0.11818182 1.0 0.00000000 -0.00000000 0.12727273 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.14545455 1.0 0.00000000 0.00000000 0.15454545 1.0 0.00000000 0.00000000 0.16363636 1.0 0.00000000 -0.00000000 0.17272727 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 -0.00000000 0.19090909 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.20909091 1.0 0.00000000 0.00000000 0.21818182 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 -0.00000000 0.23636364 1.0 0.00000000 0.00000000 0.24545455 1.0 0.00000000 -0.00000000 0.25454545 1.0 0.00000000 0.00000000 0.26363636 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.28181818 1.0 0.00000000 0.00000000 0.29090909 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.30909091 1.0 0.00000000 -0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.32727273 1.0 0.00000000 -0.00000000 0.33636364 1.0 0.00000000 -0.00000000 0.34545455 1.0 -0.00000000 0.00000000 0.35454545 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 -0.00000000 0.37272727 1.0 0.00000000 -0.00000000 0.38181818 1.0 -0.00000000 0.00000000 0.39090909 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 -0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.41818182 1.0 0.00000000 0.00000000 0.42727273 1.0 0.00000000 0.00000000 0.43636364 1.0 0.00000000 -0.00000000 0.44545455 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.46363636 1.0 0.00000000 -0.00000000 0.47272727 1.0 0.00000000 -0.00000000 0.48181818 1.0 0.00000000 0.00000000 0.49090909 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00888482 0.00888482 0.50000000 1.0 -0.01776964 0.01776964 0.50000000 1.0 -0.02665445 0.02665445 0.50000000 1.0 -0.03553927 0.03553927 0.50000000 1.0 -0.04442409 0.04442409 0.50000000 1.0 -0.04442409 0.04442409 0.50000000 1.0 -0.05075153 0.05075153 0.49367256 1.0 -0.05707898 0.05707898 0.48734511 1.0 -0.06340642 0.06340642 0.48101767 1.0 -0.06973386 0.06973386 0.47469023 1.0 -0.07606131 0.07606131 0.46836278 1.0 -0.08238875 0.08238875 0.46203534 1.0 -0.08871619 0.08871619 0.45570790 1.0 -0.09504364 0.09504364 0.44938045 1.0 -0.10137108 0.10137108 0.44305301 1.0 -0.10769852 0.10769852 0.43672557 1.0 -0.11402596 0.11402596 0.43039812 1.0 -0.12035341 0.12035341 0.42407068 1.0 -0.12668085 0.12668085 0.41774324 1.0 -0.13300829 0.13300829 0.41141580 1.0 -0.13933574 0.13933574 0.40508835 1.0 -0.14566318 0.14566318 0.39876091 1.0 -0.15199062 0.15199062 0.39243347 1.0 -0.15831807 0.15831807 0.38610602 1.0 -0.16464551 0.16464551 0.37977858 1.0 -0.17097295 0.17097295 0.37345114 1.0 -0.17730040 0.17730040 0.36712369 1.0 -0.18362784 0.18362784 0.36079625 1.0 -0.18995528 0.18995528 0.35446881 1.0 -0.19628273 0.19628273 0.34814136 1.0 -0.20261017 0.20261017 0.34181392 1.0 -0.20893761 0.20893761 0.33548648 1.0 -0.21526506 0.21526506 0.32915903 1.0 -0.22159250 0.22159250 0.32283159 1.0 -0.22791994 0.22791994 0.31650415 1.0 -0.23424739 0.23424739 0.31017670 1.0 -0.24057483 0.24057483 0.30384926 1.0 -0.24690227 0.24690227 0.29752182 1.0 -0.25322972 0.25322972 0.29119437 1.0 -0.25955716 0.25955716 0.28486693 1.0 -0.26588460 0.26588460 0.27853949 1.0 -0.27221204 0.27221204 0.27221204 1.0 -0.27221204 0.27221204 0.27221204 1.0 -0.26573081 0.26573081 0.26573081 1.0 -0.25924957 0.25924957 0.25924957 1.0 -0.25276833 0.25276833 0.25276833 1.0 -0.24628709 0.24628709 0.24628709 1.0 -0.23980585 0.23980585 0.23980585 1.0 -0.23332461 0.23332461 0.23332461 1.0 -0.22684337 0.22684337 0.22684337 1.0 -0.22036213 0.22036213 0.22036213 1.0 -0.21388089 0.21388089 0.21388089 1.0 -0.20739965 0.20739965 0.20739965 1.0 -0.20091841 0.20091841 0.20091841 1.0 -0.19443717 0.19443717 0.19443717 1.0 -0.18795594 0.18795594 0.18795594 1.0 -0.18147470 0.18147470 0.18147470 1.0 -0.17499346 0.17499346 0.17499346 1.0 -0.16851222 0.16851222 0.16851222 1.0 -0.16203098 0.16203098 0.16203098 1.0 -0.15554974 0.15554974 0.15554974 1.0 -0.14906850 0.14906850 0.14906850 1.0 -0.14258726 0.14258726 0.14258726 1.0 -0.13610602 0.13610602 0.13610602 1.0 -0.12962478 0.12962478 0.12962478 1.0 -0.12314354 0.12314354 0.12314354 1.0 -0.11666230 0.11666230 0.11666230 1.0 -0.11018107 0.11018107 0.11018107 1.0 -0.10369983 0.10369983 0.10369983 1.0 -0.09721859 0.09721859 0.09721859 1.0 -0.09073735 0.09073735 0.09073735 1.0 -0.08425611 0.08425611 0.08425611 1.0 -0.07777487 0.07777487 0.07777487 1.0 -0.07129363 0.07129363 0.07129363 1.0 -0.06481239 0.06481239 0.06481239 1.0 -0.05833115 0.05833115 0.05833115 1.0 -0.05184991 0.05184991 0.05184991 1.0 -0.04536867 0.04536867 0.04536867 1.0 -0.03888743 0.03888743 0.03888743 1.0 -0.03240620 0.03240620 0.03240620 1.0 -0.02592496 0.02592496 0.02592496 1.0 -0.01944372 0.01944372 0.01944372 1.0 -0.01296248 0.01296248 0.01296248 1.0 -0.00648124 0.00648124 0.00648124 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 -0.02173913 1.0 0.04347826 0.04347826 -0.04347826 1.0 0.06521739 0.06521739 -0.06521739 1.0 0.08695652 0.08695652 -0.08695652 1.0 0.10869565 0.10869565 -0.10869565 1.0 0.13043478 0.13043478 -0.13043478 1.0 0.15217391 0.15217391 -0.15217391 1.0 0.17391304 0.17391304 -0.17391304 1.0 0.19565217 0.19565217 -0.19565217 1.0 0.21739130 0.21739130 -0.21739130 1.0 0.23913043 0.23913043 -0.23913043 1.0 0.26086957 0.26086957 -0.26086957 1.0 0.28260870 0.28260870 -0.28260870 1.0 0.30434783 0.30434783 -0.30434783 1.0 0.32608696 0.32608696 -0.32608696 1.0 0.34782609 0.34782609 -0.34782609 1.0 0.36956522 0.36956522 -0.36956522 1.0 0.39130435 0.39130435 -0.39130435 1.0 0.41304348 0.41304348 -0.41304348 1.0 0.43478261 0.43478261 -0.43478261 1.0 0.45652174 0.45652174 -0.45652174 1.0 0.47826087 0.47826087 -0.47826087 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49367256 0.50632744 -0.49367256 1.0 0.48734511 0.51265489 -0.48734511 1.0 0.48101767 0.51898233 -0.48101767 1.0 0.47469023 0.52530977 -0.47469023 1.0 0.46836278 0.53163722 -0.46836278 1.0 0.46203534 0.53796466 -0.46203534 1.0 0.45570790 0.54429210 -0.45570790 1.0 0.44938045 0.55061955 -0.44938045 1.0 0.44305301 0.55694699 -0.44305301 1.0 0.43672557 0.56327443 -0.43672557 1.0 0.43039812 0.56960188 -0.43039812 1.0 0.42407068 0.57592932 -0.42407068 1.0 0.41774324 0.58225676 -0.41774324 1.0 0.41141580 0.58858420 -0.41141580 1.0 0.40508835 0.59491165 -0.40508835 1.0 0.39876091 0.60123909 -0.39876091 1.0 0.39243347 0.60756653 -0.39243347 1.0 0.38610602 0.61389398 -0.38610602 1.0 0.37977858 0.62022142 -0.37977858 1.0 0.37345114 0.62654886 -0.37345114 1.0 0.36712369 0.63287631 -0.36712369 1.0 0.36079625 0.63920375 -0.36079625 1.0 0.35446881 0.64553119 -0.35446881 1.0 0.34814136 0.65185864 -0.34814136 1.0 0.34181392 0.65818608 -0.34181392 1.0 0.33548648 0.66451352 -0.33548648 1.0 0.32915903 0.67084097 -0.32915903 1.0 0.32283159 0.67716841 -0.32283159 1.0 0.31650415 0.68349585 -0.31650415 1.0 0.31017670 0.68982330 -0.31017670 1.0 0.30384926 0.69615074 -0.30384926 1.0 0.29752182 0.70247818 -0.29752182 1.0 0.29119437 0.70880563 -0.29119437 1.0 0.28486693 0.71513307 -0.28486693 1.0 0.27853949 0.72146051 -0.27853949 1.0 0.27221204 0.72778796 -0.27221204 1.0 0.27221204 0.72778796 -0.27221204 1.0 0.24952771 0.70880563 -0.24952771 1.0 0.22684337 0.68982330 -0.22684337 1.0 0.20415903 0.67084097 -0.20415903 1.0 0.18147470 0.65185864 -0.18147470 1.0 0.15879036 0.63287631 -0.15879036 1.0 0.13610602 0.61389398 -0.13610602 1.0 0.11342169 0.59491165 -0.11342169 1.0 0.09073735 0.57592932 -0.09073735 1.0 0.06805301 0.55694699 -0.06805301 1.0 0.04536867 0.53796466 -0.04536867 1.0 0.02268434 0.51898233 -0.02268434 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.00641026 0.49358974 0.00641026 1.0 0.01282051 0.48717949 0.01282051 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02564103 0.47435897 0.02564103 1.0 0.03205128 0.46794872 0.03205128 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04487179 0.45512821 0.04487179 1.0 0.05128205 0.44871795 0.05128205 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06410256 0.43589744 0.06410256 1.0 0.07051282 0.42948718 0.07051282 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08974359 0.41025641 0.08974359 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10256410 0.39743590 0.10256410 1.0 0.10897436 0.39102564 0.10897436 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12179487 0.37820513 0.12179487 1.0 0.12820513 0.37179487 0.12820513 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14102564 0.35897436 0.14102564 1.0 0.14743590 0.35256410 0.14743590 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16025641 0.33974359 0.16025641 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17307692 0.32692308 0.17307692 1.0 0.17948718 0.32051282 0.17948718 1.0 0.18589744 0.31410256 0.18589744 1.0 0.19230769 0.30769231 0.19230769 1.0 0.19871795 0.30128205 0.19871795 1.0 0.20512821 0.29487179 0.20512821 1.0 0.21153846 0.28846154 0.21153846 1.0 0.21794872 0.28205128 0.21794872 1.0 0.22435897 0.27564103 0.22435897 1.0 0.23076923 0.26923077 0.23076923 1.0 0.23717949 0.26282051 0.23717949 1.0 0.24358974 0.25641026 0.24358974 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26923077 0.26923077 0.22735199 1.0 0.28846154 0.28846154 0.20470399 1.0 0.30769231 0.30769231 0.18205598 1.0 0.32692308 0.32692308 0.15940797 1.0 0.34615385 0.34615385 0.13675997 1.0 0.36538462 0.36538462 0.11411196 1.0 0.38461538 0.38461538 0.09146395 1.0 0.40384615 0.40384615 0.06881594 1.0 0.42307692 0.42307692 0.04616794 1.0 0.44230769 0.44230769 0.02351993 1.0 0.46153846 0.46153846 0.00087192 1.0 0.48076923 0.48076923 -0.02177608 1.0 0.50000000 0.50000000 -0.04442409 1.0 0.50000000 0.50000000 -0.04442409 1.0 0.50000000 0.50000000 -0.05353561 1.0 0.50000000 0.50000000 -0.06264713 1.0 0.50000000 0.50000000 -0.07175864 1.0 0.50000000 0.50000000 -0.08087016 1.0 0.50000000 0.50000000 -0.08998168 1.0 0.50000000 0.50000000 -0.09909320 1.0 0.50000000 0.50000000 -0.10820472 1.0 0.50000000 0.50000000 -0.11731624 1.0 0.50000000 0.50000000 -0.12642775 1.0 0.50000000 0.50000000 -0.13553927 1.0 0.50000000 0.50000000 -0.14465079 1.0 0.50000000 0.50000000 -0.15376231 1.0 0.50000000 0.50000000 -0.16287383 1.0 0.50000000 0.50000000 -0.17198534 1.0 0.50000000 0.50000000 -0.18109686 1.0 0.50000000 0.50000000 -0.19020838 1.0 0.50000000 0.50000000 -0.19931990 1.0 0.50000000 0.50000000 -0.20843142 1.0 0.50000000 0.50000000 -0.21754294 1.0 0.50000000 0.50000000 -0.22665445 1.0 0.50000000 0.50000000 -0.23576597 1.0 0.50000000 0.50000000 -0.24487749 1.0 0.50000000 0.50000000 -0.25398901 1.0 0.50000000 0.50000000 -0.26310053 1.0 0.50000000 0.50000000 -0.27221204 1.0 0.50000000 0.50000000 -0.28132356 1.0 0.50000000 0.50000000 -0.29043508 1.0 0.50000000 0.50000000 -0.29954660 1.0 0.50000000 0.50000000 -0.30865812 1.0 0.50000000 0.50000000 -0.31776964 1.0 0.50000000 0.50000000 -0.32688115 1.0 0.50000000 0.50000000 -0.33599267 1.0 0.50000000 0.50000000 -0.34510419 1.0 0.50000000 0.50000000 -0.35421571 1.0 0.50000000 0.50000000 -0.36332723 1.0 0.50000000 0.50000000 -0.37243875 1.0 0.50000000 0.50000000 -0.38155026 1.0 0.50000000 0.50000000 -0.39066178 1.0 0.50000000 0.50000000 -0.39977330 1.0 0.50000000 0.50000000 -0.40888482 1.0 0.50000000 0.50000000 -0.41799634 1.0 0.50000000 0.50000000 -0.42710785 1.0 0.50000000 0.50000000 -0.43621937 1.0 0.50000000 0.50000000 -0.44533089 1.0 0.50000000 0.50000000 -0.45444241 1.0 0.50000000 0.50000000 -0.46355393 1.0 0.50000000 0.50000000 -0.47266545 1.0 0.50000000 0.50000000 -0.48177696 1.0 0.50000000 0.50000000 -0.49088848 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02083333 0.02083333 0.47916667 1.0 0.04166667 0.04166667 0.45833333 1.0 0.06250000 0.06250000 0.43750000 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10416667 0.10416667 0.39583333 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14583333 0.14583333 0.35416667 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22916667 0.22916667 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0