! Pwscf input file created with ciftopw.py ! Compound: P3Pd7 &control calculation = 'bands' prefix = 'P3Pd7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8012794433093635 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3444744453880306 celldm(5) = -0.3444744453880306 celldm(6) = -0.3444744453880303 nat = 20 ntyp = 2 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.00000000 0.00000000 0.00000000 1.0 0.01199653 -0.02026153 0.01199653 1.0 0.02399307 -0.04052306 0.02399307 1.0 0.03598960 -0.06078459 0.03598960 1.0 0.04798613 -0.08104613 0.04798613 1.0 0.05998267 -0.10130766 0.05998267 1.0 0.07197920 -0.12156919 0.07197920 1.0 0.08397573 -0.14183072 0.08397573 1.0 0.09597227 -0.16209225 0.09597227 1.0 0.10796880 -0.18235378 0.10796880 1.0 0.11996533 -0.20261531 0.11996533 1.0 0.13196186 -0.22287684 0.13196186 1.0 0.14395840 -0.24313838 0.14395840 1.0 0.15595493 -0.26339991 0.15595493 1.0 0.16795146 -0.28366144 0.16795146 1.0 0.17994800 -0.30392297 0.17994800 1.0 0.19194453 -0.32418450 0.19194453 1.0 0.20394106 -0.34444603 0.20394106 1.0 0.21593760 -0.36470756 0.21593760 1.0 0.22793413 -0.38496910 0.22793413 1.0 0.23993066 -0.40523063 0.23993066 1.0 0.25192720 -0.42549216 0.25192720 1.0 0.26392373 -0.44575369 0.26392373 1.0 0.27592026 -0.46601522 0.27592026 1.0 0.28791680 -0.48627675 0.28791680 1.0 0.29991333 -0.50653828 0.29991333 1.0 0.31190986 -0.52679982 0.31190986 1.0 0.32390640 -0.54706135 0.32390640 1.0 0.33590293 -0.56732288 0.33590293 1.0 0.34789946 -0.58758441 0.34789946 1.0 0.35989599 -0.60784594 0.35989599 1.0 0.37189253 -0.62810747 0.37189253 1.0 0.37189253 -0.62810747 0.37189253 1.0 0.37900961 -0.62099039 0.37900961 1.0 0.38612669 -0.61387331 0.38612669 1.0 0.39324377 -0.60675623 0.39324377 1.0 0.40036085 -0.59963915 0.40036085 1.0 0.40747794 -0.59252206 0.40747794 1.0 0.41459502 -0.58540498 0.41459502 1.0 0.42171210 -0.57828790 0.42171210 1.0 0.42882918 -0.57117082 0.42882918 1.0 0.43594626 -0.56405374 0.43594626 1.0 0.44306335 -0.55693665 0.44306335 1.0 0.45018043 -0.54981957 0.45018043 1.0 0.45729751 -0.54270249 0.45729751 1.0 0.46441459 -0.53558541 0.46441459 1.0 0.47153167 -0.52846833 0.47153167 1.0 0.47864875 -0.52135125 0.47864875 1.0 0.48576584 -0.51423416 0.48576584 1.0 0.49288292 -0.50711708 0.49288292 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49199328 -0.47675672 0.49199328 1.0 0.48398657 -0.45351343 0.48398657 1.0 0.47597985 -0.43027015 0.47597985 1.0 0.46797313 -0.40702687 0.46797313 1.0 0.45996641 -0.38378359 0.45996641 1.0 0.45195970 -0.36054030 0.45195970 1.0 0.44395298 -0.33729702 0.44395298 1.0 0.43594626 -0.31405374 0.43594626 1.0 0.42793955 -0.29081045 0.42793955 1.0 0.41993283 -0.26756717 0.41993283 1.0 0.41192611 -0.24432389 0.41192611 1.0 0.40391940 -0.22108060 0.40391940 1.0 0.39591268 -0.19783732 0.39591268 1.0 0.38790596 -0.17459404 0.38790596 1.0 0.37989924 -0.15135076 0.37989924 1.0 0.37189253 -0.12810747 0.37189253 1.0 0.36388581 -0.10486419 0.36388581 1.0 0.35587909 -0.08162091 0.35587909 1.0 0.34787238 -0.05837762 0.34787238 1.0 0.33986566 -0.03513434 0.33986566 1.0 0.33185894 -0.01189106 0.33185894 1.0 0.32385223 0.01135223 0.32385223 1.0 0.31584551 0.03459551 0.31584551 1.0 0.30783879 0.05783879 0.30783879 1.0 0.29983207 0.08108207 0.29983207 1.0 0.29182536 0.10432536 0.29182536 1.0 0.28381864 0.12756864 0.28381864 1.0 0.27581192 0.15081192 0.27581192 1.0 0.26780521 0.17405521 0.26780521 1.0 0.25979849 0.19729849 0.25979849 1.0 0.25179177 0.22054177 0.25179177 1.0 0.24378506 0.24378506 0.24378506 1.0 0.24378506 0.24378506 0.24378506 1.0 0.23639763 0.23639763 0.23639763 1.0 0.22901020 0.22901020 0.22901020 1.0 0.22162278 0.22162278 0.22162278 1.0 0.21423535 0.21423535 0.21423535 1.0 0.20684793 0.20684793 0.20684793 1.0 0.19946050 0.19946050 0.19946050 1.0 0.19207307 0.19207307 0.19207307 1.0 0.18468565 0.18468565 0.18468565 1.0 0.17729822 0.17729822 0.17729822 1.0 0.16991080 0.16991080 0.16991080 1.0 0.16252337 0.16252337 0.16252337 1.0 0.15513594 0.15513594 0.15513594 1.0 0.14774852 0.14774852 0.14774852 1.0 0.14036109 0.14036109 0.14036109 1.0 0.13297367 0.13297367 0.13297367 1.0 0.12558624 0.12558624 0.12558624 1.0 0.11819881 0.11819881 0.11819881 1.0 0.11081139 0.11081139 0.11081139 1.0 0.10342396 0.10342396 0.10342396 1.0 0.09603654 0.09603654 0.09603654 1.0 0.08864911 0.08864911 0.08864911 1.0 0.08126169 0.08126169 0.08126169 1.0 0.07387426 0.07387426 0.07387426 1.0 0.06648683 0.06648683 0.06648683 1.0 0.05909941 0.05909941 0.05909941 1.0 0.05171198 0.05171198 0.05171198 1.0 0.04432456 0.04432456 0.04432456 1.0 0.03693713 0.03693713 0.03693713 1.0 0.02954970 0.02954970 0.02954970 1.0 0.02216228 0.02216228 0.02216228 1.0 0.01477485 0.01477485 0.01477485 1.0 0.00738743 0.00738743 0.00738743 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50800672 -0.49199328 -0.02324328 1.0 0.51601343 -0.48398657 -0.04648657 1.0 0.52402015 -0.47597985 -0.06972985 1.0 0.53202687 -0.46797313 -0.09297313 1.0 0.54003359 -0.45996641 -0.11621641 1.0 0.54804030 -0.45195970 -0.13945970 1.0 0.55604702 -0.44395298 -0.16270298 1.0 0.56405374 -0.43594626 -0.18594626 1.0 0.57206045 -0.42793955 -0.20918955 1.0 0.58006717 -0.41993283 -0.23243283 1.0 0.58807389 -0.41192611 -0.25567611 1.0 0.59608060 -0.40391940 -0.27891940 1.0 0.60408732 -0.39591268 -0.30216268 1.0 0.61209404 -0.38790596 -0.32540596 1.0 0.62010076 -0.37989924 -0.34864924 1.0 0.62810747 -0.37189253 -0.37189253 1.0 0.62810747 -0.37189253 -0.37189253 1.0 0.63522455 -0.36477545 -0.36477545 1.0 0.64234164 -0.35765836 -0.35765836 1.0 0.64945872 -0.35054128 -0.35054128 1.0 0.65657580 -0.34342420 -0.34342420 1.0 0.66369288 -0.33630712 -0.33630712 1.0 0.67080996 -0.32919004 -0.32919004 1.0 0.67792704 -0.32207296 -0.32207296 1.0 0.68504413 -0.31495587 -0.31495587 1.0 0.69216121 -0.30783879 -0.30783879 1.0 0.69927829 -0.30072171 -0.30072171 1.0 0.70639537 -0.29360463 -0.29360463 1.0 0.71351245 -0.28648755 -0.28648755 1.0 0.72062954 -0.27937046 -0.27937046 1.0 0.72774662 -0.27225338 -0.27225338 1.0 0.73486370 -0.26513630 -0.26513630 1.0 0.74198078 -0.25801922 -0.25801922 1.0 0.74909786 -0.25090214 -0.25090214 1.0 0.75621494 -0.24378506 -0.24378506 1.0 0.75621494 -0.24378506 -0.24378506 1.0 0.74272995 -0.23095426 -0.23095426 1.0 0.72924495 -0.21812347 -0.21812347 1.0 0.71575995 -0.20529268 -0.20529268 1.0 0.70227496 -0.19246189 -0.19246189 1.0 0.68878996 -0.17963109 -0.17963109 1.0 0.67530496 -0.16680030 -0.16680030 1.0 0.66181996 -0.15396951 -0.15396951 1.0 0.64833497 -0.14113872 -0.14113872 1.0 0.63484997 -0.12830792 -0.12830792 1.0 0.62136497 -0.11547713 -0.11547713 1.0 0.60787998 -0.10264634 -0.10264634 1.0 0.59439498 -0.08981555 -0.08981555 1.0 0.58090998 -0.07698475 -0.07698475 1.0 0.56742499 -0.06415396 -0.06415396 1.0 0.55393999 -0.05132317 -0.05132317 1.0 0.54045499 -0.03849238 -0.03849238 1.0 0.52696999 -0.02566158 -0.02566158 1.0 0.51348500 -0.01283079 -0.01283079 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.01851852 0.01851852 1.0 0.50000000 -0.03703704 0.03703704 1.0 0.50000000 -0.05555556 0.05555556 1.0 0.50000000 -0.07407407 0.07407407 1.0 0.50000000 -0.09259259 0.09259259 1.0 0.50000000 -0.11111111 0.11111111 1.0 0.50000000 -0.12962963 0.12962963 1.0 0.50000000 -0.14814815 0.14814815 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.18518519 0.18518519 1.0 0.50000000 -0.20370370 0.20370370 1.0 0.50000000 -0.22222222 0.22222222 1.0 0.50000000 -0.24074074 0.24074074 1.0 0.50000000 -0.25925926 0.25925926 1.0 0.50000000 -0.27777778 0.27777778 1.0 0.50000000 -0.29629630 0.29629630 1.0 0.50000000 -0.31481481 0.31481481 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.35185185 0.35185185 1.0 0.50000000 -0.37037037 0.37037037 1.0 0.50000000 -0.38888889 0.38888889 1.0 0.50000000 -0.40740741 0.40740741 1.0 0.50000000 -0.42592593 0.42592593 1.0 0.50000000 -0.44444444 0.44444444 1.0 0.50000000 -0.46296296 0.46296296 1.0 0.50000000 -0.48148148 0.48148148 1.0 0.50000000 -0.50000000 0.50000000 1.0