! Pwscf input file created with pymatgen.py ! Compound: K2Sn2O3 &control calculation = 'bands' prefix = 'K2Sn2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1504313542128450 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.4830044081852527 celldm(5) = 0.4830044081852527 celldm(6) = 0.4830044081852527 nat = 7 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 242 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.00000000 1.0 0.03030303 -0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 -0.00000000 0.00000000 1.0 0.07575758 -0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 0.00000000 0.00000000 1.0 0.12121212 -0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 -0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 -0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 -0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 -0.00000000 -0.00000000 1.0 0.42424242 0.00000000 0.00000000 1.0 0.43939394 0.00000000 -0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 -0.00000000 0.00000000 1.0 0.48484848 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00941935 -0.00941935 1.0 0.50000000 0.01883869 -0.01883869 1.0 0.50000000 0.02825804 -0.02825804 1.0 0.50000000 0.03767739 -0.03767739 1.0 0.50000000 0.04709673 -0.04709673 1.0 0.50000000 0.05651608 -0.05651608 1.0 0.50000000 0.06593543 -0.06593543 1.0 0.50000000 0.07535477 -0.07535477 1.0 0.50000000 0.08477412 -0.08477412 1.0 0.50000000 0.09419347 -0.09419347 1.0 0.50000000 0.10361281 -0.10361281 1.0 0.50000000 0.11303216 -0.11303216 1.0 0.50000000 0.12245151 -0.12245151 1.0 0.50000000 0.13187085 -0.13187085 1.0 0.50000000 0.14129020 -0.14129020 1.0 0.50000000 0.15070955 -0.15070955 1.0 0.50000000 0.16012889 -0.16012889 1.0 0.50000000 0.16954824 -0.16954824 1.0 0.50000000 0.17896759 -0.17896759 1.0 0.50000000 0.18838693 -0.18838693 1.0 0.50000000 0.19780628 -0.19780628 1.0 0.50000000 0.20722563 -0.20722563 1.0 0.50000000 0.21664497 -0.21664497 1.0 0.50000000 0.22606432 -0.22606432 1.0 0.50000000 0.23548367 -0.23548367 1.0 0.50000000 0.24490301 -0.24490301 1.0 0.50000000 0.25432236 -0.25432236 1.0 0.74567764 0.50000000 0.25432236 1.0 0.73622850 0.50000000 0.26377150 1.0 0.72677936 0.50000000 0.27322064 1.0 0.71733022 0.50000000 0.28266978 1.0 0.70788108 0.50000000 0.29211892 1.0 0.69843194 0.50000000 0.30156806 1.0 0.68898280 0.50000000 0.31101720 1.0 0.67953366 0.50000000 0.32046634 1.0 0.67008452 0.50000000 0.32991548 1.0 0.66063538 0.50000000 0.33936462 1.0 0.65118624 0.50000000 0.34881376 1.0 0.64173710 0.50000000 0.35826290 1.0 0.63228796 0.50000000 0.36771204 1.0 0.62283882 0.50000000 0.37716118 1.0 0.61338968 0.50000000 0.38661032 1.0 0.60394054 0.50000000 0.39605946 1.0 0.59449140 0.50000000 0.40550860 1.0 0.58504226 0.50000000 0.41495774 1.0 0.57559312 0.50000000 0.42440688 1.0 0.56614398 0.50000000 0.43385602 1.0 0.55669484 0.50000000 0.44330516 1.0 0.54724570 0.50000000 0.45275430 1.0 0.53779656 0.50000000 0.46220344 1.0 0.52834742 0.50000000 0.47165258 1.0 0.51889828 0.50000000 0.48110172 1.0 0.50944914 0.50000000 0.49055086 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.48484848 0.48484848 1.0 0.46969697 0.46969697 0.46969697 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43939394 0.43939394 0.43939394 1.0 0.42424242 0.42424242 0.42424242 1.0 0.40909091 0.40909091 0.40909091 1.0 0.39393939 0.39393939 0.39393939 1.0 0.37878788 0.37878788 0.37878788 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34848485 0.34848485 0.34848485 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31818182 0.31818182 0.31818182 1.0 0.30303030 0.30303030 0.30303030 1.0 0.28787879 0.28787879 0.28787879 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25757576 0.25757576 0.25757576 1.0 0.24242424 0.24242424 0.24242424 1.0 0.22727273 0.22727273 0.22727273 1.0 0.21212121 0.21212121 0.21212121 1.0 0.19696970 0.19696970 0.19696970 1.0 0.18181818 0.18181818 0.18181818 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15151515 0.15151515 0.15151515 1.0 0.13636364 0.13636364 0.13636364 1.0 0.12121212 0.12121212 0.12121212 1.0 0.10606061 0.10606061 0.10606061 1.0 0.09090909 0.09090909 0.09090909 1.0 0.07575758 0.07575758 0.07575758 1.0 0.06060606 0.06060606 0.06060606 1.0 0.04545455 0.04545455 0.04545455 1.0 0.03030303 0.03030303 0.03030303 1.0 0.01515152 0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00942903 0.00000000 -0.00942903 1.0 0.01885806 0.00000000 -0.01885806 1.0 0.02828709 0.00000000 -0.02828709 1.0 0.03771612 0.00000000 -0.03771612 1.0 0.04714515 0.00000000 -0.04714515 1.0 0.05657418 0.00000000 -0.05657418 1.0 0.06600321 0.00000000 -0.06600321 1.0 0.07543224 0.00000000 -0.07543224 1.0 0.08486127 0.00000000 -0.08486127 1.0 0.09429029 0.00000000 -0.09429029 1.0 0.10371932 0.00000000 -0.10371932 1.0 0.11314835 0.00000000 -0.11314835 1.0 0.12257738 0.00000000 -0.12257738 1.0 0.13200641 0.00000000 -0.13200641 1.0 0.14143544 0.00000000 -0.14143544 1.0 0.15086447 0.00000000 -0.15086447 1.0 0.16029350 0.00000000 -0.16029350 1.0 0.16972253 0.00000000 -0.16972253 1.0 0.17915156 0.00000000 -0.17915156 1.0 0.18858059 0.00000000 -0.18858059 1.0 0.19800962 0.00000000 -0.19800962 1.0 0.20743865 0.00000000 -0.20743865 1.0 0.21686768 0.00000000 -0.21686768 1.0 0.22629671 0.00000000 -0.22629671 1.0 0.23572574 -0.00000000 -0.23572574 1.0 0.24515477 0.00000000 -0.24515477 1.0 0.25458380 0.00000000 -0.25458380 1.0 0.26401283 0.00000000 -0.26401283 1.0 0.27344186 -0.00000000 -0.27344186 1.0 0.28287088 0.00000000 -0.28287088 1.0 0.29229991 0.00000000 -0.29229991 1.0 0.30172894 0.00000000 -0.30172894 1.0 0.31115797 0.00000000 -0.31115797 1.0 0.32058700 0.00000000 -0.32058700 1.0 0.33001603 0.00000000 -0.33001603 1.0 0.33944506 0.00000000 -0.33944506 1.0 0.34887409 -0.00000000 -0.34887409 1.0 0.35830312 0.00000000 -0.35830312 1.0 0.36773215 0.00000000 -0.36773215 1.0 0.37716118 0.00000000 -0.37716118 1.0 0.62283882 0.37716118 -0.00000000 1.0 0.61338968 0.38661032 -0.00000000 1.0 0.60394054 0.39605946 -0.00000000 1.0 0.59449140 0.40550860 -0.00000000 1.0 0.58504226 0.41495774 -0.00000000 1.0 0.57559312 0.42440688 -0.00000000 1.0 0.56614398 0.43385602 -0.00000000 1.0 0.55669484 0.44330516 0.00000000 1.0 0.54724570 0.45275430 0.00000000 1.0 0.53779656 0.46220344 0.00000000 1.0 0.52834742 0.47165258 0.00000000 1.0 0.51889828 0.48110172 0.00000000 1.0 0.50944914 0.49055086 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50877420 0.50877420 0.01816588 1.0 0.51754840 0.51754840 0.03633177 1.0 0.52632260 0.52632260 0.05449765 1.0 0.53509681 0.53509681 0.07266353 1.0 0.54387101 0.54387101 0.09082941 1.0 0.55264521 0.55264521 0.10899530 1.0 0.56141941 0.56141941 0.12716118 1.0 0.57019361 0.57019361 0.14532706 1.0 0.57896781 0.57896781 0.16349295 1.0 0.58774201 0.58774201 0.18165883 1.0 0.59651622 0.59651622 0.19982471 1.0 0.60529042 0.60529042 0.21799059 1.0 0.61406462 0.61406462 0.23615648 1.0 0.62283882 0.62283882 0.25432236 1.0 0.62283882 0.62283882 0.25432236 1.0 0.61749800 0.61749800 0.26500400 1.0 0.61215718 0.61215718 0.27568563 1.0 0.60681637 0.60681637 0.28636727 1.0 0.60147555 0.60147555 0.29704891 1.0 0.59613473 0.59613473 0.30773054 1.0 0.59079391 0.59079391 0.31841218 1.0 0.58545309 0.58545309 0.32909381 1.0 0.58011227 0.58011227 0.33977545 1.0 0.57477146 0.57477146 0.35045709 1.0 0.56943064 0.56943064 0.36113872 1.0 0.56408982 0.56408982 0.37182036 1.0 0.55874900 0.55874900 0.38250200 1.0 0.55340818 0.55340818 0.39318363 1.0 0.54806736 0.54806736 0.40386527 1.0 0.54272655 0.54272655 0.41454691 1.0 0.53738573 0.53738573 0.42522854 1.0 0.53204491 0.53204491 0.43591018 1.0 0.52670409 0.52670409 0.44659182 1.0 0.52136327 0.52136327 0.45727345 1.0 0.51602245 0.51602245 0.46795509 1.0 0.51068164 0.51068164 0.47863673 1.0 0.50534082 0.50534082 0.48931836 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51023657 0.01571505 0.01571505 1.0 0.52047314 0.03143010 0.03143010 1.0 0.53070971 0.04714515 0.04714515 1.0 0.54094627 0.06286020 0.06286020 1.0 0.55118284 0.07857525 0.07857525 1.0 0.56141941 0.09429029 0.09429029 1.0 0.57165598 0.11000534 0.11000534 1.0 0.58189255 0.12572039 0.12572039 1.0 0.59212912 0.14143544 0.14143544 1.0 0.60236568 0.15715049 0.15715049 1.0 0.61260225 0.17286554 0.17286554 1.0 0.62283882 0.18858059 0.18858059 1.0 0.63307539 0.20429564 0.20429564 1.0 0.64331196 0.22001069 0.22001069 1.0 0.65354853 0.23572574 0.23572574 1.0 0.66378509 0.25144079 0.25144079 1.0 0.67402166 0.26715584 0.26715584 1.0 0.68425823 0.28287088 0.28287088 1.0 0.69449480 0.29858593 0.29858593 1.0 0.70473137 0.31430098 0.31430098 1.0 0.71496794 0.33001603 0.33001603 1.0 0.72520450 0.34573108 0.34573108 1.0 0.73544107 0.36144613 0.36144613 1.0 0.74567764 0.37716118 0.37716118 1.0