! Pwscf input file created with ciftopw.py ! Compound: NiPtF6 &control calculation = 'bands' prefix = 'NiPtF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1580872504119082 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5794306327341188 celldm(5) = 0.5794306327341188 celldm(6) = 0.5794306327341188 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 -0.00000000 0.00000000 1.0 0.28205128 0.00000000 0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 0.00000000 0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 -0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00772012 -0.00772012 1.0 0.50000000 0.01544024 -0.01544024 1.0 0.50000000 0.02316036 -0.02316036 1.0 0.50000000 0.03088048 -0.03088048 1.0 0.50000000 0.03860060 -0.03860060 1.0 0.50000000 0.04632072 -0.04632072 1.0 0.50000000 0.05404084 -0.05404084 1.0 0.50000000 0.06176095 -0.06176095 1.0 0.50000000 0.06948107 -0.06948107 1.0 0.50000000 0.07720119 -0.07720119 1.0 0.50000000 0.08492131 -0.08492131 1.0 0.50000000 0.09264143 -0.09264143 1.0 0.50000000 0.10036155 -0.10036155 1.0 0.50000000 0.10808167 -0.10808167 1.0 0.50000000 0.11580179 -0.11580179 1.0 0.50000000 0.12352191 -0.12352191 1.0 0.50000000 0.13124203 -0.13124203 1.0 0.50000000 0.13896215 -0.13896215 1.0 0.50000000 0.14668227 -0.14668227 1.0 0.50000000 0.15440239 -0.15440239 1.0 0.50000000 0.16212251 -0.16212251 1.0 0.50000000 0.16984263 -0.16984263 1.0 0.50000000 0.17756275 -0.17756275 1.0 0.50000000 0.18528286 -0.18528286 1.0 0.50000000 0.19300298 -0.19300298 1.0 0.50000000 0.20072310 -0.20072310 1.0 0.50000000 0.20844322 -0.20844322 1.0 0.50000000 0.21616334 -0.21616334 1.0 0.50000000 0.22388346 -0.22388346 1.0 0.50000000 0.23160358 -0.23160358 1.0 0.76839642 0.50000000 0.23160358 1.0 0.76072795 0.50000000 0.23927205 1.0 0.75305948 0.50000000 0.24694052 1.0 0.74539101 0.50000000 0.25460899 1.0 0.73772254 0.50000000 0.26227746 1.0 0.73005407 0.50000000 0.26994593 1.0 0.72238560 0.50000000 0.27761440 1.0 0.71471714 0.50000000 0.28528286 1.0 0.70704867 0.50000000 0.29295133 1.0 0.69938020 0.50000000 0.30061980 1.0 0.69171173 0.50000000 0.30828827 1.0 0.68404326 0.50000000 0.31595674 1.0 0.67637479 0.50000000 0.32362521 1.0 0.66870632 0.50000000 0.33129368 1.0 0.66103785 0.50000000 0.33896215 1.0 0.65336938 0.50000000 0.34663062 1.0 0.64570091 0.50000000 0.35429909 1.0 0.63803244 0.50000000 0.36196756 1.0 0.63036397 0.50000000 0.36963603 1.0 0.62269551 0.50000000 0.37730449 1.0 0.61502704 0.50000000 0.38497296 1.0 0.60735857 0.50000000 0.39264143 1.0 0.59969010 0.50000000 0.40030990 1.0 0.59202163 0.50000000 0.40797837 1.0 0.58435316 0.50000000 0.41564684 1.0 0.57668469 0.50000000 0.42331531 1.0 0.56901622 0.50000000 0.43098378 1.0 0.56134775 0.50000000 0.43865225 1.0 0.55367928 0.50000000 0.44632072 1.0 0.54601081 0.50000000 0.45398919 1.0 0.53834235 0.50000000 0.46165765 1.0 0.53067388 0.50000000 0.46932612 1.0 0.52300541 0.50000000 0.47699459 1.0 0.51533694 0.50000000 0.48466306 1.0 0.50766847 0.50000000 0.49233153 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00778302 0.00000000 -0.00778302 1.0 0.01556603 0.00000000 -0.01556603 1.0 0.02334905 0.00000000 -0.02334905 1.0 0.03113207 0.00000000 -0.03113207 1.0 0.03891508 0.00000000 -0.03891508 1.0 0.04669810 0.00000000 -0.04669810 1.0 0.05448112 -0.00000000 -0.05448112 1.0 0.06226413 0.00000000 -0.06226413 1.0 0.07004715 0.00000000 -0.07004715 1.0 0.07783017 0.00000000 -0.07783017 1.0 0.08561319 0.00000000 -0.08561319 1.0 0.09339620 0.00000000 -0.09339620 1.0 0.10117922 -0.00000000 -0.10117922 1.0 0.10896224 -0.00000000 -0.10896224 1.0 0.11674525 0.00000000 -0.11674525 1.0 0.12452827 0.00000000 -0.12452827 1.0 0.13231129 -0.00000000 -0.13231129 1.0 0.14009430 0.00000000 -0.14009430 1.0 0.14787732 0.00000000 -0.14787732 1.0 0.15566034 0.00000000 -0.15566034 1.0 0.16344335 0.00000000 -0.16344335 1.0 0.17122637 0.00000000 -0.17122637 1.0 0.17900939 0.00000000 -0.17900939 1.0 0.18679240 0.00000000 -0.18679240 1.0 0.19457542 -0.00000000 -0.19457542 1.0 0.20235844 -0.00000000 -0.20235844 1.0 0.21014145 -0.00000000 -0.21014145 1.0 0.21792447 -0.00000000 -0.21792447 1.0 0.22570749 -0.00000000 -0.22570749 1.0 0.23349050 0.00000000 -0.23349050 1.0 0.24127352 0.00000000 -0.24127352 1.0 0.24905654 0.00000000 -0.24905654 1.0 0.25683956 -0.00000000 -0.25683956 1.0 0.26462257 -0.00000000 -0.26462257 1.0 0.27240559 -0.00000000 -0.27240559 1.0 0.28018861 0.00000000 -0.28018861 1.0 0.28797162 0.00000000 -0.28797162 1.0 0.29575464 0.00000000 -0.29575464 1.0 0.30353766 0.00000000 -0.30353766 1.0 0.31132067 0.00000000 -0.31132067 1.0 0.31910369 0.00000000 -0.31910369 1.0 0.32688671 0.00000000 -0.32688671 1.0 0.33466972 -0.00000000 -0.33466972 1.0 0.34245274 0.00000000 -0.34245274 1.0 0.35023576 -0.00000000 -0.35023576 1.0 0.35801877 0.00000000 -0.35801877 1.0 0.36580179 -0.00000000 -0.36580179 1.0 0.63419821 0.36580179 0.00000000 1.0 0.62674275 0.37325725 0.00000000 1.0 0.61928730 0.38071270 0.00000000 1.0 0.61183184 0.38816816 0.00000000 1.0 0.60437639 0.39562361 0.00000000 1.0 0.59692093 0.40307907 0.00000000 1.0 0.58946547 0.41053453 0.00000000 1.0 0.58201002 0.41798998 0.00000000 1.0 0.57455456 0.42544544 0.00000000 1.0 0.56709910 0.43290090 0.00000000 1.0 0.55964365 0.44035635 0.00000000 1.0 0.55218819 0.44781181 0.00000000 1.0 0.54473274 0.45526726 0.00000000 1.0 0.53727728 0.46272272 0.00000000 1.0 0.52982182 0.47017818 0.00000000 1.0 0.52236637 0.47763363 0.00000000 1.0 0.51491091 0.48508909 0.00000000 1.0 0.50745546 0.49254454 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50958559 0.50958559 0.01654311 1.0 0.51917117 0.51917117 0.03308623 1.0 0.52875676 0.52875676 0.04962934 1.0 0.53834235 0.53834235 0.06617245 1.0 0.54792793 0.54792793 0.08271556 1.0 0.55751352 0.55751352 0.09925868 1.0 0.56709910 0.56709910 0.11580179 1.0 0.57668469 0.57668469 0.13234490 1.0 0.58627028 0.58627028 0.14888802 1.0 0.59585586 0.59585586 0.16543113 1.0 0.60544145 0.60544145 0.18197424 1.0 0.61502704 0.61502704 0.19851736 1.0 0.62461262 0.62461262 0.21506047 1.0 0.63419821 0.63419821 0.23160358 1.0 0.63419821 0.63419821 0.23160358 1.0 0.62972494 0.62972494 0.24055013 1.0 0.62525166 0.62525166 0.24949668 1.0 0.62077839 0.62077839 0.25844322 1.0 0.61630511 0.61630511 0.26738977 1.0 0.61183184 0.61183184 0.27633632 1.0 0.60735857 0.60735857 0.28528286 1.0 0.60288529 0.60288529 0.29422941 1.0 0.59841202 0.59841202 0.30317596 1.0 0.59393875 0.59393875 0.31212251 1.0 0.58946547 0.58946547 0.32106905 1.0 0.58499220 0.58499220 0.33001560 1.0 0.58051893 0.58051893 0.33896215 1.0 0.57604565 0.57604565 0.34790870 1.0 0.57157238 0.57157238 0.35685524 1.0 0.56709910 0.56709910 0.36580179 1.0 0.56262583 0.56262583 0.37474834 1.0 0.55815256 0.55815256 0.38369489 1.0 0.55367928 0.55367928 0.39264143 1.0 0.54920601 0.54920601 0.40158798 1.0 0.54473274 0.54473274 0.41053453 1.0 0.54025946 0.54025946 0.41948107 1.0 0.53578619 0.53578619 0.42842762 1.0 0.53131292 0.53131292 0.43737417 1.0 0.52683964 0.52683964 0.44632072 1.0 0.52236637 0.52236637 0.45526726 1.0 0.51789309 0.51789309 0.46421381 1.0 0.51341982 0.51341982 0.47316036 1.0 0.50894655 0.50894655 0.48210691 1.0 0.50447327 0.50447327 0.49105345 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51073586 0.01463207 0.01463207 1.0 0.52147171 0.02926414 0.02926414 1.0 0.53220757 0.04389621 0.04389621 1.0 0.54294343 0.05852829 0.05852829 1.0 0.55367928 0.07316036 0.07316036 1.0 0.56441514 0.08779243 0.08779243 1.0 0.57515100 0.10242450 0.10242450 1.0 0.58588685 0.11705657 0.11705657 1.0 0.59662271 0.13168864 0.13168864 1.0 0.60735857 0.14632072 0.14632072 1.0 0.61809442 0.16095279 0.16095279 1.0 0.62883028 0.17558486 0.17558486 1.0 0.63956614 0.19021693 0.19021693 1.0 0.65030199 0.20484900 0.20484900 1.0 0.66103785 0.21948107 0.21948107 1.0 0.67177371 0.23411315 0.23411315 1.0 0.68250956 0.24874522 0.24874522 1.0 0.69324542 0.26337729 0.26337729 1.0 0.70398128 0.27800936 0.27800936 1.0 0.71471714 0.29264143 0.29264143 1.0 0.72545299 0.30727350 0.30727350 1.0 0.73618885 0.32190558 0.32190558 1.0 0.74692471 0.33653765 0.33653765 1.0 0.75766056 0.35116972 0.35116972 1.0 0.76839642 0.36580179 0.36580179 1.0