! Pwscf input file created with ciftopw.py ! Compound: GePt3 &control calculation = 'bands' prefix = 'GePt3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4965089472865110 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5099444017283750 celldm(5) = -0.5099444017283750 celldm(6) = 0.0198888034567498 nat = 8 ntyp = 2 ecutwfc = 41.00000000 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 Ge 72.6400 Ge.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 308 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01219512 1.0 -0.00000000 0.00000000 0.02439024 1.0 0.00000000 0.00000000 0.03658537 1.0 -0.00000000 0.00000000 0.04878049 1.0 0.00000000 0.00000000 0.06097561 1.0 0.00000000 0.00000000 0.07317073 1.0 0.00000000 0.00000000 0.08536585 1.0 -0.00000000 0.00000000 0.09756098 1.0 -0.00000000 0.00000000 0.10975610 1.0 0.00000000 0.00000000 0.12195122 1.0 -0.00000000 0.00000000 0.13414634 1.0 0.00000000 0.00000000 0.14634146 1.0 0.00000000 0.00000000 0.15853659 1.0 0.00000000 0.00000000 0.17073171 1.0 0.00000000 0.00000000 0.18292683 1.0 -0.00000000 0.00000000 0.19512195 1.0 -0.00000000 0.00000000 0.20731707 1.0 -0.00000000 0.00000000 0.21951220 1.0 -0.00000000 0.00000000 0.23170732 1.0 0.00000000 0.00000000 0.24390244 1.0 0.00000000 0.00000000 0.25609756 1.0 -0.00000000 0.00000000 0.26829268 1.0 0.00000000 0.00000000 0.28048780 1.0 0.00000000 0.00000000 0.29268293 1.0 -0.00000000 0.00000000 0.30487805 1.0 0.00000000 0.00000000 0.31707317 1.0 0.00000000 0.00000000 0.32926829 1.0 0.00000000 0.00000000 0.34146341 1.0 -0.00000000 0.00000000 0.35365854 1.0 0.00000000 0.00000000 0.36585366 1.0 -0.00000000 0.00000000 0.37804878 1.0 -0.00000000 0.00000000 0.39024390 1.0 0.00000000 0.00000000 0.40243902 1.0 -0.00000000 0.00000000 0.41463415 1.0 -0.00000000 0.00000000 0.42682927 1.0 -0.00000000 0.00000000 0.43902439 1.0 0.00000000 0.00000000 0.45121951 1.0 -0.00000000 0.00000000 0.46341463 1.0 -0.00000000 0.00000000 0.47560976 1.0 0.00000000 0.00000000 0.48780488 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01201248 0.01201248 0.50000000 1.0 -0.02402495 0.02402495 0.50000000 1.0 -0.03603743 0.03603743 0.50000000 1.0 -0.04804990 0.04804990 0.50000000 1.0 -0.06006238 0.06006238 0.50000000 1.0 -0.07207486 0.07207486 0.50000000 1.0 -0.08408733 0.08408733 0.50000000 1.0 -0.09609981 0.09609981 0.50000000 1.0 -0.10811229 0.10811229 0.50000000 1.0 -0.12012476 0.12012476 0.50000000 1.0 -0.13213724 0.13213724 0.50000000 1.0 -0.14414971 0.14414971 0.50000000 1.0 -0.15616219 0.15616219 0.50000000 1.0 -0.16817467 0.16817467 0.50000000 1.0 -0.18018714 0.18018714 0.50000000 1.0 -0.19219962 0.19219962 0.50000000 1.0 -0.20421210 0.20421210 0.50000000 1.0 -0.21622457 0.21622457 0.50000000 1.0 -0.22823705 0.22823705 0.50000000 1.0 -0.24024952 0.24024952 0.50000000 1.0 -0.24024952 0.24024952 0.50000000 1.0 -0.24890787 0.24890787 0.49134165 1.0 -0.25756622 0.25756622 0.48268330 1.0 -0.26622457 0.26622457 0.47402495 1.0 -0.27488292 0.27488292 0.46536660 1.0 -0.28354127 0.28354127 0.45670825 1.0 -0.29219962 0.29219962 0.44804990 1.0 -0.30085797 0.30085797 0.43939156 1.0 -0.30951632 0.30951632 0.43073321 1.0 -0.31817467 0.31817467 0.42207486 1.0 -0.32683302 0.32683302 0.41341651 1.0 -0.33549136 0.33549136 0.40475816 1.0 -0.34414971 0.34414971 0.39609981 1.0 -0.35280806 0.35280806 0.38744146 1.0 -0.36146641 0.36146641 0.37878311 1.0 -0.37012476 0.37012476 0.37012476 1.0 -0.37012476 0.37012476 0.37012476 1.0 -0.36151721 0.36151721 0.36151721 1.0 -0.35290966 0.35290966 0.35290966 1.0 -0.34430210 0.34430210 0.34430210 1.0 -0.33569455 0.33569455 0.33569455 1.0 -0.32708700 0.32708700 0.32708700 1.0 -0.31847945 0.31847945 0.31847945 1.0 -0.30987189 0.30987189 0.30987189 1.0 -0.30126434 0.30126434 0.30126434 1.0 -0.29265679 0.29265679 0.29265679 1.0 -0.28404924 0.28404924 0.28404924 1.0 -0.27544168 0.27544168 0.27544168 1.0 -0.26683413 0.26683413 0.26683413 1.0 -0.25822658 0.25822658 0.25822658 1.0 -0.24961903 0.24961903 0.24961903 1.0 -0.24101147 0.24101147 0.24101147 1.0 -0.23240392 0.23240392 0.23240392 1.0 -0.22379637 0.22379637 0.22379637 1.0 -0.21518881 0.21518881 0.21518881 1.0 -0.20658126 0.20658126 0.20658126 1.0 -0.19797371 0.19797371 0.19797371 1.0 -0.18936616 0.18936616 0.18936616 1.0 -0.18075860 0.18075860 0.18075860 1.0 -0.17215105 0.17215105 0.17215105 1.0 -0.16354350 0.16354350 0.16354350 1.0 -0.15493595 0.15493595 0.15493595 1.0 -0.14632839 0.14632839 0.14632839 1.0 -0.13772084 0.13772084 0.13772084 1.0 -0.12911329 0.12911329 0.12911329 1.0 -0.12050574 0.12050574 0.12050574 1.0 -0.11189818 0.11189818 0.11189818 1.0 -0.10329063 0.10329063 0.10329063 1.0 -0.09468308 0.09468308 0.09468308 1.0 -0.08607553 0.08607553 0.08607553 1.0 -0.07746797 0.07746797 0.07746797 1.0 -0.06886042 0.06886042 0.06886042 1.0 -0.06025287 0.06025287 0.06025287 1.0 -0.05164532 0.05164532 0.05164532 1.0 -0.04303776 0.04303776 0.04303776 1.0 -0.03443021 0.03443021 0.03443021 1.0 -0.02582266 0.02582266 0.02582266 1.0 -0.01721511 0.01721511 0.01721511 1.0 -0.00860755 0.00860755 0.00860755 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 -0.01250000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.03750000 0.03750000 -0.03750000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.08750000 0.08750000 -0.08750000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.11250000 0.11250000 -0.11250000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.13750000 0.13750000 -0.13750000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.16250000 0.16250000 -0.16250000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.21250000 0.21250000 -0.21250000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.23750000 0.23750000 -0.23750000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26250000 0.26250000 -0.26250000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.28750000 0.28750000 -0.28750000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.33750000 0.33750000 -0.33750000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.36250000 0.36250000 -0.36250000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.38750000 0.38750000 -0.38750000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.41250000 0.41250000 -0.41250000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.46250000 0.46250000 -0.46250000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.48750000 0.48750000 -0.48750000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49134165 0.50865835 -0.49134165 1.0 0.48268330 0.51731670 -0.48268330 1.0 0.47402495 0.52597505 -0.47402495 1.0 0.46536660 0.53463340 -0.46536660 1.0 0.45670825 0.54329175 -0.45670825 1.0 0.44804990 0.55195010 -0.44804990 1.0 0.43939156 0.56060844 -0.43939156 1.0 0.43073321 0.56926679 -0.43073321 1.0 0.42207486 0.57792514 -0.42207486 1.0 0.41341651 0.58658349 -0.41341651 1.0 0.40475816 0.59524184 -0.40475816 1.0 0.39609981 0.60390019 -0.39609981 1.0 0.38744146 0.61255854 -0.38744146 1.0 0.37878311 0.62121689 -0.37878311 1.0 0.37012476 0.62987524 -0.37012476 1.0 0.37012476 0.62987524 -0.37012476 1.0 0.35531977 0.62468023 -0.35531977 1.0 0.34051478 0.61948522 -0.34051478 1.0 0.32570979 0.61429021 -0.32570979 1.0 0.31090480 0.60909520 -0.31090480 1.0 0.29609981 0.60390019 -0.29609981 1.0 0.28129482 0.59870518 -0.28129482 1.0 0.26648983 0.59351017 -0.26648983 1.0 0.25168484 0.58831516 -0.25168484 1.0 0.23687985 0.58312015 -0.23687985 1.0 0.22207486 0.57792514 -0.22207486 1.0 0.20726987 0.57273013 -0.20726987 1.0 0.19246488 0.56753512 -0.19246488 1.0 0.17765989 0.56234011 -0.17765989 1.0 0.16285490 0.55714510 -0.16285490 1.0 0.14804990 0.55195010 -0.14804990 1.0 0.13324491 0.54675509 -0.13324491 1.0 0.11843992 0.54156008 -0.11843992 1.0 0.10363493 0.53636507 -0.10363493 1.0 0.08882994 0.53117006 -0.08882994 1.0 0.07402495 0.52597505 -0.07402495 1.0 0.05921996 0.52078004 -0.05921996 1.0 0.04441497 0.51558503 -0.04441497 1.0 0.02960998 0.51039002 -0.02960998 1.0 0.01480499 0.50519501 -0.01480499 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00862069 0.49137931 0.00862069 1.0 0.01724138 0.48275862 0.01724138 1.0 0.02586207 0.47413793 0.02586207 1.0 0.03448276 0.46551724 0.03448276 1.0 0.04310345 0.45689655 0.04310345 1.0 0.05172414 0.44827586 0.05172414 1.0 0.06034483 0.43965517 0.06034483 1.0 0.06896552 0.43103448 0.06896552 1.0 0.07758621 0.42241379 0.07758621 1.0 0.08620690 0.41379310 0.08620690 1.0 0.09482759 0.40517241 0.09482759 1.0 0.10344828 0.39655172 0.10344828 1.0 0.11206897 0.38793103 0.11206897 1.0 0.12068966 0.37931034 0.12068966 1.0 0.12931034 0.37068966 0.12931034 1.0 0.13793103 0.36206897 0.13793103 1.0 0.14655172 0.35344828 0.14655172 1.0 0.15517241 0.34482759 0.15517241 1.0 0.16379310 0.33620690 0.16379310 1.0 0.17241379 0.32758621 0.17241379 1.0 0.18103448 0.31896552 0.18103448 1.0 0.18965517 0.31034483 0.18965517 1.0 0.19827586 0.30172414 0.19827586 1.0 0.20689655 0.29310345 0.20689655 1.0 0.21551724 0.28448276 0.21551724 1.0 0.22413793 0.27586207 0.22413793 1.0 0.23275862 0.26724138 0.23275862 1.0 0.24137931 0.25862069 0.24137931 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25892857 0.25892857 0.23249109 1.0 0.26785714 0.26785714 0.21498218 1.0 0.27678571 0.27678571 0.19747327 1.0 0.28571429 0.28571429 0.17996435 1.0 0.29464286 0.29464286 0.16245544 1.0 0.30357143 0.30357143 0.14494653 1.0 0.31250000 0.31250000 0.12743762 1.0 0.32142857 0.32142857 0.10992871 1.0 0.33035714 0.33035714 0.09241980 1.0 0.33928571 0.33928571 0.07491088 1.0 0.34821429 0.34821429 0.05740197 1.0 0.35714286 0.35714286 0.03989306 1.0 0.36607143 0.36607143 0.02238415 1.0 0.37500000 0.37500000 0.00487524 1.0 0.38392857 0.38392857 -0.01263367 1.0 0.39285714 0.39285714 -0.03014258 1.0 0.40178571 0.40178571 -0.04765150 1.0 0.41071429 0.41071429 -0.06516041 1.0 0.41964286 0.41964286 -0.08266932 1.0 0.42857143 0.42857143 -0.10017823 1.0 0.43750000 0.43750000 -0.11768714 1.0 0.44642857 0.44642857 -0.13519605 1.0 0.45535714 0.45535714 -0.15270497 1.0 0.46428571 0.46428571 -0.17021388 1.0 0.47321429 0.47321429 -0.18772279 1.0 0.48214286 0.48214286 -0.20523170 1.0 0.49107143 0.49107143 -0.22274061 1.0 0.50000000 0.50000000 -0.24024952 1.0 0.50000000 0.50000000 -0.24024952 1.0 0.50000000 0.50000000 -0.25261859 1.0 0.50000000 0.50000000 -0.26498766 1.0 0.50000000 0.50000000 -0.27735673 1.0 0.50000000 0.50000000 -0.28972580 1.0 0.50000000 0.50000000 -0.30209488 1.0 0.50000000 0.50000000 -0.31446395 1.0 0.50000000 0.50000000 -0.32683302 1.0 0.50000000 0.50000000 -0.33920209 1.0 0.50000000 0.50000000 -0.35157116 1.0 0.50000000 0.50000000 -0.36394023 1.0 0.50000000 0.50000000 -0.37630930 1.0 0.50000000 0.50000000 -0.38867837 1.0 0.50000000 0.50000000 -0.40104744 1.0 0.50000000 0.50000000 -0.41341651 1.0 0.50000000 0.50000000 -0.42578558 1.0 0.50000000 0.50000000 -0.43815465 1.0 0.50000000 0.50000000 -0.45052372 1.0 0.50000000 0.50000000 -0.46289279 1.0 0.50000000 0.50000000 -0.47526186 1.0 0.50000000 0.50000000 -0.48763093 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01250000 0.01250000 0.48750000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.03750000 0.03750000 0.46250000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.08750000 0.08750000 0.41250000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11250000 0.11250000 0.38750000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13750000 0.13750000 0.36250000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16250000 0.16250000 0.33750000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21250000 0.21250000 0.28750000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.23750000 0.23750000 0.26250000 1.0 0.25000000 0.25000000 0.25000000 1.0