! Pwscf input file created with ciftopw.py ! Compound: SrSn4 &control calculation = 'bands' prefix = 'SrSn4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9841951101074145 celldm(2) = 1.0000000000000002 celldm(3) = 0.7855446396513647 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8680021723843663 nat = 10 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 263.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.00723421 0.00723421 0.00000000 1.0 0.01446841 0.01446841 0.00000000 1.0 0.02170262 0.02170262 0.00000000 1.0 0.02893683 0.02893683 0.00000000 1.0 0.03617103 0.03617103 0.00000000 1.0 0.04340524 0.04340524 0.00000000 1.0 0.05063945 0.05063945 0.00000000 1.0 0.05787365 0.05787365 0.00000000 1.0 0.06510786 0.06510786 0.00000000 1.0 0.07234207 0.07234207 0.00000000 1.0 0.07957627 0.07957627 0.00000000 1.0 0.08681048 0.08681048 0.00000000 1.0 0.09404468 0.09404468 0.00000000 1.0 0.10127889 0.10127889 0.00000000 1.0 0.10851310 0.10851310 0.00000000 1.0 0.11574730 0.11574730 0.00000000 1.0 0.12298151 0.12298151 0.00000000 1.0 0.13021572 0.13021572 0.00000000 1.0 0.13744992 0.13744992 0.00000000 1.0 0.14468413 0.14468413 0.00000000 1.0 0.15191834 0.15191834 0.00000000 1.0 0.15915254 0.15915254 0.00000000 1.0 0.16638675 0.16638675 0.00000000 1.0 0.17362096 0.17362096 0.00000000 1.0 0.18085516 0.18085516 0.00000000 1.0 0.18808937 0.18808937 0.00000000 1.0 0.19532358 0.19532358 0.00000000 1.0 0.20255778 0.20255778 0.00000000 1.0 0.20979199 0.20979199 0.00000000 1.0 0.21702620 0.21702620 0.00000000 1.0 0.22426040 0.22426040 0.00000000 1.0 0.23149461 0.23149461 0.00000000 1.0 0.23872882 0.23872882 0.00000000 1.0 0.24596302 0.24596302 0.00000000 1.0 0.25319723 0.25319723 0.00000000 1.0 0.26043144 0.26043144 0.00000000 1.0 0.26766564 0.26766564 0.00000000 1.0 0.26766564 0.26766564 0.00000000 1.0 0.24089908 0.29089908 0.00000000 1.0 0.21413251 0.31413251 0.00000000 1.0 0.18736595 0.33736595 0.00000000 1.0 0.16059938 0.36059938 0.00000000 1.0 0.13383282 0.38383282 0.00000000 1.0 0.10706626 0.40706626 0.00000000 1.0 0.08029969 0.43029969 0.00000000 1.0 0.05353313 0.45353313 0.00000000 1.0 0.02676656 0.47676656 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02173913 1.0 0.00000000 0.50000000 0.04347826 1.0 0.00000000 0.50000000 0.06521739 1.0 0.00000000 0.50000000 0.08695652 1.0 0.00000000 0.50000000 0.10869565 1.0 0.00000000 0.50000000 0.13043478 1.0 0.00000000 0.50000000 0.15217391 1.0 0.00000000 0.50000000 0.17391304 1.0 0.00000000 0.50000000 0.19565217 1.0 0.00000000 0.50000000 0.21739130 1.0 0.00000000 0.50000000 0.23913043 1.0 0.00000000 0.50000000 0.26086957 1.0 0.00000000 0.50000000 0.28260870 1.0 0.00000000 0.50000000 0.30434783 1.0 0.00000000 0.50000000 0.32608696 1.0 0.00000000 0.50000000 0.34782609 1.0 0.00000000 0.50000000 0.36956522 1.0 0.00000000 0.50000000 0.39130435 1.0 0.00000000 0.50000000 0.41304348 1.0 0.00000000 0.50000000 0.43478261 1.0 0.00000000 0.50000000 0.45652174 1.0 0.00000000 0.50000000 0.47826087 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02676656 0.47676656 0.50000000 1.0 0.05353313 0.45353313 0.50000000 1.0 0.08029969 0.43029969 0.50000000 1.0 0.10706626 0.40706626 0.50000000 1.0 0.13383282 0.38383282 0.50000000 1.0 0.16059938 0.36059938 0.50000000 1.0 0.18736595 0.33736595 0.50000000 1.0 0.21413251 0.31413251 0.50000000 1.0 0.24089908 0.29089908 0.50000000 1.0 0.26766564 0.26766564 0.50000000 1.0 0.26766564 0.26766564 0.50000000 1.0 0.26043144 0.26043144 0.50000000 1.0 0.25319723 0.25319723 0.50000000 1.0 0.24596302 0.24596302 0.50000000 1.0 0.23872882 0.23872882 0.50000000 1.0 0.23149461 0.23149461 0.50000000 1.0 0.22426040 0.22426040 0.50000000 1.0 0.21702620 0.21702620 0.50000000 1.0 0.20979199 0.20979199 0.50000000 1.0 0.20255778 0.20255778 0.50000000 1.0 0.19532358 0.19532358 0.50000000 1.0 0.18808937 0.18808937 0.50000000 1.0 0.18085516 0.18085516 0.50000000 1.0 0.17362096 0.17362096 0.50000000 1.0 0.16638675 0.16638675 0.50000000 1.0 0.15915254 0.15915254 0.50000000 1.0 0.15191834 0.15191834 0.50000000 1.0 0.14468413 0.14468413 0.50000000 1.0 0.13744992 0.13744992 0.50000000 1.0 0.13021572 0.13021572 0.50000000 1.0 0.12298151 0.12298151 0.50000000 1.0 0.11574730 0.11574730 0.50000000 1.0 0.10851310 0.10851310 0.50000000 1.0 0.10127889 0.10127889 0.50000000 1.0 0.09404468 0.09404468 0.50000000 1.0 0.08681048 0.08681048 0.50000000 1.0 0.07957627 0.07957627 0.50000000 1.0 0.07234207 0.07234207 0.50000000 1.0 0.06510786 0.06510786 0.50000000 1.0 0.05787365 0.05787365 0.50000000 1.0 0.05063945 0.05063945 0.50000000 1.0 0.04340524 0.04340524 0.50000000 1.0 0.03617103 0.03617103 0.50000000 1.0 0.02893683 0.02893683 0.50000000 1.0 0.02170262 0.02170262 0.50000000 1.0 0.01446841 0.01446841 0.50000000 1.0 0.00723421 0.00723421 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.47826087 1.0 0.00000000 -0.00000000 0.45652174 1.0 0.00000000 -0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 -0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 -0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 -0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 -0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 -0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02631579 0.02631579 0.00000000 1.0 -0.05263158 0.05263158 0.00000000 1.0 -0.07894737 0.07894737 0.00000000 1.0 -0.10526316 0.10526316 0.00000000 1.0 -0.13157895 0.13157895 0.00000000 1.0 -0.15789474 0.15789474 0.00000000 1.0 -0.18421053 0.18421053 0.00000000 1.0 -0.21052632 0.21052632 0.00000000 1.0 -0.23684211 0.23684211 0.00000000 1.0 -0.26315789 0.26315789 0.00000000 1.0 -0.28947368 0.28947368 0.00000000 1.0 -0.31578947 0.31578947 0.00000000 1.0 -0.34210526 0.34210526 0.00000000 1.0 -0.36842105 0.36842105 0.00000000 1.0 -0.39473684 0.39473684 0.00000000 1.0 -0.42105263 0.42105263 0.00000000 1.0 -0.44736842 0.44736842 0.00000000 1.0 -0.47368421 0.47368421 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49273955 0.50726045 0.00000000 1.0 -0.48547910 0.51452090 0.00000000 1.0 -0.47821865 0.52178135 0.00000000 1.0 -0.47095821 0.52904179 0.00000000 1.0 -0.46369776 0.53630224 0.00000000 1.0 -0.45643731 0.54356269 0.00000000 1.0 -0.44917686 0.55082314 0.00000000 1.0 -0.44191641 0.55808359 0.00000000 1.0 -0.43465596 0.56534404 0.00000000 1.0 -0.42739551 0.57260449 0.00000000 1.0 -0.42013506 0.57986494 0.00000000 1.0 -0.41287462 0.58712538 0.00000000 1.0 -0.40561417 0.59438583 0.00000000 1.0 -0.39835372 0.60164628 0.00000000 1.0 -0.39109327 0.60890673 0.00000000 1.0 -0.38383282 0.61616718 0.00000000 1.0 -0.37657237 0.62342763 0.00000000 1.0 -0.36931192 0.63068808 0.00000000 1.0 -0.36205147 0.63794853 0.00000000 1.0 -0.35479103 0.64520897 0.00000000 1.0 -0.34753058 0.65246942 0.00000000 1.0 -0.34027013 0.65972987 0.00000000 1.0 -0.33300968 0.66699032 0.00000000 1.0 -0.32574923 0.67425077 0.00000000 1.0 -0.31848878 0.68151122 0.00000000 1.0 -0.31122833 0.68877167 0.00000000 1.0 -0.30396789 0.69603211 0.00000000 1.0 -0.29670744 0.70329256 0.00000000 1.0 -0.28944699 0.71055301 0.00000000 1.0 -0.28218654 0.71781346 0.00000000 1.0 -0.27492609 0.72507391 0.00000000 1.0 -0.26766564 0.73233436 0.00000000 1.0 -0.26766564 0.73233436 0.00000000 1.0 -0.26766564 0.73233436 0.02173913 1.0 -0.26766564 0.73233436 0.04347826 1.0 -0.26766564 0.73233436 0.06521739 1.0 -0.26766564 0.73233436 0.08695652 1.0 -0.26766564 0.73233436 0.10869565 1.0 -0.26766564 0.73233436 0.13043478 1.0 -0.26766564 0.73233436 0.15217391 1.0 -0.26766564 0.73233436 0.17391304 1.0 -0.26766564 0.73233436 0.19565217 1.0 -0.26766564 0.73233436 0.21739130 1.0 -0.26766564 0.73233436 0.23913043 1.0 -0.26766564 0.73233436 0.26086957 1.0 -0.26766564 0.73233436 0.28260870 1.0 -0.26766564 0.73233436 0.30434783 1.0 -0.26766564 0.73233436 0.32608696 1.0 -0.26766564 0.73233436 0.34782609 1.0 -0.26766564 0.73233436 0.36956522 1.0 -0.26766564 0.73233436 0.39130435 1.0 -0.26766564 0.73233436 0.41304348 1.0 -0.26766564 0.73233436 0.43478261 1.0 -0.26766564 0.73233436 0.45652174 1.0 -0.26766564 0.73233436 0.47826087 1.0 -0.26766564 0.73233436 0.50000000 1.0 -0.26766564 0.73233436 0.50000000 1.0 -0.27492609 0.72507391 0.50000000 1.0 -0.28218654 0.71781346 0.50000000 1.0 -0.28944699 0.71055301 0.50000000 1.0 -0.29670744 0.70329256 0.50000000 1.0 -0.30396789 0.69603211 0.50000000 1.0 -0.31122833 0.68877167 0.50000000 1.0 -0.31848878 0.68151122 0.50000000 1.0 -0.32574923 0.67425077 0.50000000 1.0 -0.33300968 0.66699032 0.50000000 1.0 -0.34027013 0.65972987 0.50000000 1.0 -0.34753058 0.65246942 0.50000000 1.0 -0.35479103 0.64520897 0.50000000 1.0 -0.36205147 0.63794853 0.50000000 1.0 -0.36931192 0.63068808 0.50000000 1.0 -0.37657237 0.62342763 0.50000000 1.0 -0.38383282 0.61616718 0.50000000 1.0 -0.39109327 0.60890673 0.50000000 1.0 -0.39835372 0.60164628 0.50000000 1.0 -0.40561417 0.59438583 0.50000000 1.0 -0.41287462 0.58712538 0.50000000 1.0 -0.42013506 0.57986494 0.50000000 1.0 -0.42739551 0.57260449 0.50000000 1.0 -0.43465596 0.56534404 0.50000000 1.0 -0.44191641 0.55808359 0.50000000 1.0 -0.44917686 0.55082314 0.50000000 1.0 -0.45643731 0.54356269 0.50000000 1.0 -0.46369776 0.53630224 0.50000000 1.0 -0.47095821 0.52904179 0.50000000 1.0 -0.47821865 0.52178135 0.50000000 1.0 -0.48547910 0.51452090 0.50000000 1.0 -0.49273955 0.50726045 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47826087 1.0 -0.50000000 0.50000000 0.45652174 1.0 -0.50000000 0.50000000 0.43478261 1.0 -0.50000000 0.50000000 0.41304348 1.0 -0.50000000 0.50000000 0.39130435 1.0 -0.50000000 0.50000000 0.36956522 1.0 -0.50000000 0.50000000 0.34782609 1.0 -0.50000000 0.50000000 0.32608696 1.0 -0.50000000 0.50000000 0.30434783 1.0 -0.50000000 0.50000000 0.28260870 1.0 -0.50000000 0.50000000 0.26086957 1.0 -0.50000000 0.50000000 0.23913043 1.0 -0.50000000 0.50000000 0.21739130 1.0 -0.50000000 0.50000000 0.19565217 1.0 -0.50000000 0.50000000 0.17391304 1.0 -0.50000000 0.50000000 0.15217391 1.0 -0.50000000 0.50000000 0.13043478 1.0 -0.50000000 0.50000000 0.10869565 1.0 -0.50000000 0.50000000 0.08695652 1.0 -0.50000000 0.50000000 0.06521739 1.0 -0.50000000 0.50000000 0.04347826 1.0 -0.50000000 0.50000000 0.02173913 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02631579 0.02631579 0.50000000 1.0 -0.05263158 0.05263158 0.50000000 1.0 -0.07894737 0.07894737 0.50000000 1.0 -0.10526316 0.10526316 0.50000000 1.0 -0.13157895 0.13157895 0.50000000 1.0 -0.15789474 0.15789474 0.50000000 1.0 -0.18421053 0.18421053 0.50000000 1.0 -0.21052632 0.21052632 0.50000000 1.0 -0.23684211 0.23684211 0.50000000 1.0 -0.26315789 0.26315789 0.50000000 1.0 -0.28947368 0.28947368 0.50000000 1.0 -0.31578947 0.31578947 0.50000000 1.0 -0.34210526 0.34210526 0.50000000 1.0 -0.36842105 0.36842105 0.50000000 1.0 -0.39473684 0.39473684 0.50000000 1.0 -0.42105263 0.42105263 0.50000000 1.0 -0.44736842 0.44736842 0.50000000 1.0 -0.47368421 0.47368421 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0