! Pwscf input file created with ciftopw.py ! Compound: MnPd3 &control calculation = 'bands' prefix = 'MnPd3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5472074804469713 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8868947970932535 celldm(5) = -0.8868947970932535 celldm(6) = 0.7737895941865068 nat = 8 ntyp = 2 ecutwfc = 80.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00877193 1.0 0.00000000 0.00000000 0.01754386 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.03508772 1.0 0.00000000 0.00000000 0.04385965 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.06140351 1.0 0.00000000 0.00000000 0.07017544 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.08771930 1.0 0.00000000 0.00000000 0.09649123 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.11403509 1.0 0.00000000 0.00000000 0.12280702 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.14035088 1.0 0.00000000 0.00000000 0.14912281 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17543860 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.19298246 1.0 0.00000000 0.00000000 0.20175439 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.21929825 1.0 0.00000000 0.00000000 0.22807018 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.24561404 1.0 0.00000000 0.00000000 0.25438596 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.27192982 1.0 0.00000000 0.00000000 0.28070175 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.29824561 1.0 0.00000000 0.00000000 0.30701754 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.32456140 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.35087719 1.0 0.00000000 0.00000000 0.35964912 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.37719298 1.0 0.00000000 0.00000000 0.38596491 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.40350877 1.0 0.00000000 0.00000000 0.41228070 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.42982456 1.0 0.00000000 0.00000000 0.43859649 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.45614035 1.0 0.00000000 0.00000000 0.46491228 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.48245614 1.0 0.00000000 0.00000000 0.49122807 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00797059 0.00797059 0.50000000 1.0 -0.01594118 0.01594118 0.50000000 1.0 -0.02391177 0.02391177 0.50000000 1.0 -0.03188236 0.03188236 0.50000000 1.0 -0.03188236 0.03188236 0.50000000 1.0 -0.03804180 0.03804180 0.49384056 1.0 -0.04420125 0.04420125 0.48768111 1.0 -0.05036069 0.05036069 0.48152167 1.0 -0.05652013 0.05652013 0.47536223 1.0 -0.06267957 0.06267957 0.46920279 1.0 -0.06883902 0.06883902 0.46304334 1.0 -0.07499846 0.07499846 0.45688390 1.0 -0.08115790 0.08115790 0.45072446 1.0 -0.08731735 0.08731735 0.44456502 1.0 -0.09347679 0.09347679 0.43840557 1.0 -0.09963623 0.09963623 0.43224613 1.0 -0.10579567 0.10579567 0.42608669 1.0 -0.11195512 0.11195512 0.41992725 1.0 -0.11811456 0.11811456 0.41376780 1.0 -0.12427400 0.12427400 0.40760836 1.0 -0.13043344 0.13043344 0.40144892 1.0 -0.13659289 0.13659289 0.39528948 1.0 -0.14275233 0.14275233 0.38913003 1.0 -0.14891177 0.14891177 0.38297059 1.0 -0.15507121 0.15507121 0.37681115 1.0 -0.16123066 0.16123066 0.37065171 1.0 -0.16739010 0.16739010 0.36449226 1.0 -0.17354954 0.17354954 0.35833282 1.0 -0.17970898 0.17970898 0.35217338 1.0 -0.18586843 0.18586843 0.34601393 1.0 -0.19202787 0.19202787 0.33985449 1.0 -0.19818731 0.19818731 0.33369505 1.0 -0.20434675 0.20434675 0.32753561 1.0 -0.21050620 0.21050620 0.32137616 1.0 -0.21666564 0.21666564 0.31521672 1.0 -0.22282508 0.22282508 0.30905728 1.0 -0.22898453 0.22898453 0.30289784 1.0 -0.23514397 0.23514397 0.29673839 1.0 -0.24130341 0.24130341 0.29057895 1.0 -0.24746285 0.24746285 0.28441951 1.0 -0.25362230 0.25362230 0.27826007 1.0 -0.25978174 0.25978174 0.27210062 1.0 -0.26594118 0.26594118 0.26594118 1.0 -0.26594118 0.26594118 0.26594118 1.0 -0.25975650 0.25975650 0.25975650 1.0 -0.25357182 0.25357182 0.25357182 1.0 -0.24738714 0.24738714 0.24738714 1.0 -0.24120247 0.24120247 0.24120247 1.0 -0.23501779 0.23501779 0.23501779 1.0 -0.22883311 0.22883311 0.22883311 1.0 -0.22264843 0.22264843 0.22264843 1.0 -0.21646375 0.21646375 0.21646375 1.0 -0.21027907 0.21027907 0.21027907 1.0 -0.20409439 0.20409439 0.20409439 1.0 -0.19790972 0.19790972 0.19790972 1.0 -0.19172504 0.19172504 0.19172504 1.0 -0.18554036 0.18554036 0.18554036 1.0 -0.17935568 0.17935568 0.17935568 1.0 -0.17317100 0.17317100 0.17317100 1.0 -0.16698632 0.16698632 0.16698632 1.0 -0.16080164 0.16080164 0.16080164 1.0 -0.15461697 0.15461697 0.15461697 1.0 -0.14843229 0.14843229 0.14843229 1.0 -0.14224761 0.14224761 0.14224761 1.0 -0.13606293 0.13606293 0.13606293 1.0 -0.12987825 0.12987825 0.12987825 1.0 -0.12369357 0.12369357 0.12369357 1.0 -0.11750889 0.11750889 0.11750889 1.0 -0.11132422 0.11132422 0.11132422 1.0 -0.10513954 0.10513954 0.10513954 1.0 -0.09895486 0.09895486 0.09895486 1.0 -0.09277018 0.09277018 0.09277018 1.0 -0.08658550 0.08658550 0.08658550 1.0 -0.08040082 0.08040082 0.08040082 1.0 -0.07421614 0.07421614 0.07421614 1.0 -0.06803146 0.06803146 0.06803146 1.0 -0.06184679 0.06184679 0.06184679 1.0 -0.05566211 0.05566211 0.05566211 1.0 -0.04947743 0.04947743 0.04947743 1.0 -0.04329275 0.04329275 0.04329275 1.0 -0.03710807 0.03710807 0.03710807 1.0 -0.03092339 0.03092339 0.03092339 1.0 -0.02473871 0.02473871 0.02473871 1.0 -0.01855404 0.01855404 0.01855404 1.0 -0.01236936 0.01236936 0.01236936 1.0 -0.00618468 0.00618468 0.00618468 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.02380952 1.0 0.04761905 0.04761905 -0.04761905 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.09523810 0.09523810 -0.09523810 1.0 0.11904762 0.11904762 -0.11904762 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.19047619 0.19047619 -0.19047619 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.23809524 0.23809524 -0.23809524 1.0 0.26190476 0.26190476 -0.26190476 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.30952381 0.30952381 -0.30952381 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.38095238 0.38095238 -0.38095238 1.0 0.40476190 0.40476190 -0.40476190 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.45238095 0.45238095 -0.45238095 1.0 0.47619048 0.47619048 -0.47619048 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49384056 0.50615944 -0.49384056 1.0 0.48768111 0.51231889 -0.48768111 1.0 0.48152167 0.51847833 -0.48152167 1.0 0.47536223 0.52463777 -0.47536223 1.0 0.46920279 0.53079721 -0.46920279 1.0 0.46304334 0.53695666 -0.46304334 1.0 0.45688390 0.54311610 -0.45688390 1.0 0.45072446 0.54927554 -0.45072446 1.0 0.44456502 0.55543498 -0.44456502 1.0 0.43840557 0.56159443 -0.43840557 1.0 0.43224613 0.56775387 -0.43224613 1.0 0.42608669 0.57391331 -0.42608669 1.0 0.41992725 0.58007275 -0.41992725 1.0 0.41376780 0.58623220 -0.41376780 1.0 0.40760836 0.59239164 -0.40760836 1.0 0.40144892 0.59855108 -0.40144892 1.0 0.39528948 0.60471052 -0.39528948 1.0 0.38913003 0.61086997 -0.38913003 1.0 0.38297059 0.61702941 -0.38297059 1.0 0.37681115 0.62318885 -0.37681115 1.0 0.37065171 0.62934829 -0.37065171 1.0 0.36449226 0.63550774 -0.36449226 1.0 0.35833282 0.64166718 -0.35833282 1.0 0.35217338 0.64782662 -0.35217338 1.0 0.34601393 0.65398607 -0.34601393 1.0 0.33985449 0.66014551 -0.33985449 1.0 0.33369505 0.66630495 -0.33369505 1.0 0.32753561 0.67246439 -0.32753561 1.0 0.32137616 0.67862384 -0.32137616 1.0 0.31521672 0.68478328 -0.31521672 1.0 0.30905728 0.69094272 -0.30905728 1.0 0.30289784 0.69710216 -0.30289784 1.0 0.29673839 0.70326161 -0.29673839 1.0 0.29057895 0.70942105 -0.29057895 1.0 0.28441951 0.71558049 -0.28441951 1.0 0.27826007 0.72173993 -0.27826007 1.0 0.27210062 0.72789938 -0.27210062 1.0 0.26594118 0.73405882 -0.26594118 1.0 0.26594118 0.73405882 -0.26594118 1.0 0.24176471 0.71278074 -0.24176471 1.0 0.21758824 0.69150267 -0.21758824 1.0 0.19341177 0.67022460 -0.19341177 1.0 0.16923530 0.64894652 -0.16923530 1.0 0.14505883 0.62766845 -0.14505883 1.0 0.12088235 0.60639037 -0.12088235 1.0 0.09670588 0.58511230 -0.09670588 1.0 0.07252941 0.56383422 -0.07252941 1.0 0.04835294 0.54255615 -0.04835294 1.0 0.02417647 0.52127807 -0.02417647 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.00609756 0.49390244 0.00609756 1.0 0.01219512 0.48780488 0.01219512 1.0 0.01829268 0.48170732 0.01829268 1.0 0.02439024 0.47560976 0.02439024 1.0 0.03048780 0.46951220 0.03048780 1.0 0.03658537 0.46341463 0.03658537 1.0 0.04268293 0.45731707 0.04268293 1.0 0.04878049 0.45121951 0.04878049 1.0 0.05487805 0.44512195 0.05487805 1.0 0.06097561 0.43902439 0.06097561 1.0 0.06707317 0.43292683 0.06707317 1.0 0.07317073 0.42682927 0.07317073 1.0 0.07926829 0.42073171 0.07926829 1.0 0.08536585 0.41463415 0.08536585 1.0 0.09146341 0.40853659 0.09146341 1.0 0.09756098 0.40243902 0.09756098 1.0 0.10365854 0.39634146 0.10365854 1.0 0.10975610 0.39024390 0.10975610 1.0 0.11585366 0.38414634 0.11585366 1.0 0.12195122 0.37804878 0.12195122 1.0 0.12804878 0.37195122 0.12804878 1.0 0.13414634 0.36585366 0.13414634 1.0 0.14024390 0.35975610 0.14024390 1.0 0.14634146 0.35365854 0.14634146 1.0 0.15243902 0.34756098 0.15243902 1.0 0.15853659 0.34146341 0.15853659 1.0 0.16463415 0.33536585 0.16463415 1.0 0.17073171 0.32926829 0.17073171 1.0 0.17682927 0.32317073 0.17682927 1.0 0.18292683 0.31707317 0.18292683 1.0 0.18902439 0.31097561 0.18902439 1.0 0.19512195 0.30487805 0.19512195 1.0 0.20121951 0.29878049 0.20121951 1.0 0.20731707 0.29268293 0.20731707 1.0 0.21341463 0.28658537 0.21341463 1.0 0.21951220 0.28048780 0.21951220 1.0 0.22560976 0.27439024 0.22560976 1.0 0.23170732 0.26829268 0.23170732 1.0 0.23780488 0.26219512 0.23780488 1.0 0.24390244 0.25609756 0.24390244 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27272727 0.27272727 0.22437433 1.0 0.29545455 0.29545455 0.19874866 1.0 0.31818182 0.31818182 0.17312299 1.0 0.34090909 0.34090909 0.14749732 1.0 0.36363636 0.36363636 0.12187165 1.0 0.38636364 0.38636364 0.09624598 1.0 0.40909091 0.40909091 0.07062032 1.0 0.43181818 0.43181818 0.04499465 1.0 0.45454545 0.45454545 0.01936898 1.0 0.47727273 0.47727273 -0.00625669 1.0 0.50000000 0.50000000 -0.03188236 1.0 0.50000000 0.50000000 -0.03188236 1.0 0.50000000 0.50000000 -0.04055121 1.0 0.50000000 0.50000000 -0.04922005 1.0 0.50000000 0.50000000 -0.05788890 1.0 0.50000000 0.50000000 -0.06655774 1.0 0.50000000 0.50000000 -0.07522659 1.0 0.50000000 0.50000000 -0.08389543 1.0 0.50000000 0.50000000 -0.09256428 1.0 0.50000000 0.50000000 -0.10123312 1.0 0.50000000 0.50000000 -0.10990197 1.0 0.50000000 0.50000000 -0.11857081 1.0 0.50000000 0.50000000 -0.12723966 1.0 0.50000000 0.50000000 -0.13590850 1.0 0.50000000 0.50000000 -0.14457735 1.0 0.50000000 0.50000000 -0.15324619 1.0 0.50000000 0.50000000 -0.16191504 1.0 0.50000000 0.50000000 -0.17058388 1.0 0.50000000 0.50000000 -0.17925273 1.0 0.50000000 0.50000000 -0.18792157 1.0 0.50000000 0.50000000 -0.19659042 1.0 0.50000000 0.50000000 -0.20525926 1.0 0.50000000 0.50000000 -0.21392811 1.0 0.50000000 0.50000000 -0.22259696 1.0 0.50000000 0.50000000 -0.23126580 1.0 0.50000000 0.50000000 -0.23993465 1.0 0.50000000 0.50000000 -0.24860349 1.0 0.50000000 0.50000000 -0.25727234 1.0 0.50000000 0.50000000 -0.26594118 1.0 0.50000000 0.50000000 -0.27461003 1.0 0.50000000 0.50000000 -0.28327887 1.0 0.50000000 0.50000000 -0.29194772 1.0 0.50000000 0.50000000 -0.30061656 1.0 0.50000000 0.50000000 -0.30928541 1.0 0.50000000 0.50000000 -0.31795425 1.0 0.50000000 0.50000000 -0.32662310 1.0 0.50000000 0.50000000 -0.33529194 1.0 0.50000000 0.50000000 -0.34396079 1.0 0.50000000 0.50000000 -0.35262963 1.0 0.50000000 0.50000000 -0.36129848 1.0 0.50000000 0.50000000 -0.36996732 1.0 0.50000000 0.50000000 -0.37863617 1.0 0.50000000 0.50000000 -0.38730501 1.0 0.50000000 0.50000000 -0.39597386 1.0 0.50000000 0.50000000 -0.40464270 1.0 0.50000000 0.50000000 -0.41331155 1.0 0.50000000 0.50000000 -0.42198039 1.0 0.50000000 0.50000000 -0.43064924 1.0 0.50000000 0.50000000 -0.43931808 1.0 0.50000000 0.50000000 -0.44798693 1.0 0.50000000 0.50000000 -0.45665577 1.0 0.50000000 0.50000000 -0.46532462 1.0 0.50000000 0.50000000 -0.47399346 1.0 0.50000000 0.50000000 -0.48266231 1.0 0.50000000 0.50000000 -0.49133115 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.02272727 0.47727273 1.0 0.04545455 0.04545455 0.45454545 1.0 0.06818182 0.06818182 0.43181818 1.0 0.09090909 0.09090909 0.40909091 1.0 0.11363636 0.11363636 0.38636364 1.0 0.13636364 0.13636364 0.36363636 1.0 0.15909091 0.15909091 0.34090909 1.0 0.18181818 0.18181818 0.31818182 1.0 0.20454545 0.20454545 0.29545455 1.0 0.22727273 0.22727273 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0