! Pwscf input file created with ciftopw.py ! Compound: CaSnO3 &control calculation = 'bands' prefix = 'CaSnO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3383559340000009 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5818391089894791 celldm(5) = 0.5818391089894791 celldm(6) = 0.5818391089894790 nat = 10 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-05 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.00000000 1.0 0.02857143 0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 0.00000000 0.00000000 1.0 0.24285714 0.00000000 0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 0.00000000 0.00000000 1.0 0.32857143 0.00000000 0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 0.00000000 0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 -0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 0.00000000 0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.47142857 -0.00000000 0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00855881 -0.00855881 1.0 0.50000000 0.01711763 -0.01711763 1.0 0.50000000 0.02567644 -0.02567644 1.0 0.50000000 0.03423525 -0.03423525 1.0 0.50000000 0.04279407 -0.04279407 1.0 0.50000000 0.05135288 -0.05135288 1.0 0.50000000 0.05991170 -0.05991170 1.0 0.50000000 0.06847051 -0.06847051 1.0 0.50000000 0.07702932 -0.07702932 1.0 0.50000000 0.08558814 -0.08558814 1.0 0.50000000 0.09414695 -0.09414695 1.0 0.50000000 0.10270576 -0.10270576 1.0 0.50000000 0.11126458 -0.11126458 1.0 0.50000000 0.11982339 -0.11982339 1.0 0.50000000 0.12838220 -0.12838220 1.0 0.50000000 0.13694102 -0.13694102 1.0 0.50000000 0.14549983 -0.14549983 1.0 0.50000000 0.15405864 -0.15405864 1.0 0.50000000 0.16261746 -0.16261746 1.0 0.50000000 0.17117627 -0.17117627 1.0 0.50000000 0.17973509 -0.17973509 1.0 0.50000000 0.18829390 -0.18829390 1.0 0.50000000 0.19685271 -0.19685271 1.0 0.50000000 0.20541153 -0.20541153 1.0 0.50000000 0.21397034 -0.21397034 1.0 0.50000000 0.22252915 -0.22252915 1.0 0.50000000 0.23108797 -0.23108797 1.0 0.76891203 0.50000000 0.23108797 1.0 0.76023745 0.50000000 0.23976255 1.0 0.75156287 0.50000000 0.24843713 1.0 0.74288829 0.50000000 0.25711171 1.0 0.73421371 0.50000000 0.26578629 1.0 0.72553912 0.50000000 0.27446088 1.0 0.71686454 0.50000000 0.28313546 1.0 0.70818996 0.50000000 0.29181004 1.0 0.69951538 0.50000000 0.30048462 1.0 0.69084080 0.50000000 0.30915920 1.0 0.68216622 0.50000000 0.31783378 1.0 0.67349163 0.50000000 0.32650837 1.0 0.66481705 0.50000000 0.33518295 1.0 0.65614247 0.50000000 0.34385753 1.0 0.64746789 0.50000000 0.35253211 1.0 0.63879331 0.50000000 0.36120669 1.0 0.63011873 0.50000000 0.36988127 1.0 0.62144414 0.50000000 0.37855586 1.0 0.61276956 0.50000000 0.38723044 1.0 0.60409498 0.50000000 0.39590502 1.0 0.59542040 0.50000000 0.40457960 1.0 0.58674582 0.50000000 0.41325418 1.0 0.57807124 0.50000000 0.42192876 1.0 0.56939665 0.50000000 0.43060335 1.0 0.56072207 0.50000000 0.43927793 1.0 0.55204749 0.50000000 0.44795251 1.0 0.54337291 0.50000000 0.45662709 1.0 0.53469833 0.50000000 0.46530167 1.0 0.52602375 0.50000000 0.47397625 1.0 0.51734916 0.50000000 0.48265084 1.0 0.50867458 0.50000000 0.49132542 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48387097 0.48387097 0.48387097 1.0 0.46774194 0.46774194 0.46774194 1.0 0.45161290 0.45161290 0.45161290 1.0 0.43548387 0.43548387 0.43548387 1.0 0.41935484 0.41935484 0.41935484 1.0 0.40322581 0.40322581 0.40322581 1.0 0.38709677 0.38709677 0.38709677 1.0 0.37096774 0.37096774 0.37096774 1.0 0.35483871 0.35483871 0.35483871 1.0 0.33870968 0.33870968 0.33870968 1.0 0.32258065 0.32258065 0.32258065 1.0 0.30645161 0.30645161 0.30645161 1.0 0.29032258 0.29032258 0.29032258 1.0 0.27419355 0.27419355 0.27419355 1.0 0.25806452 0.25806452 0.25806452 1.0 0.24193548 0.24193548 0.24193548 1.0 0.22580645 0.22580645 0.22580645 1.0 0.20967742 0.20967742 0.20967742 1.0 0.19354839 0.19354839 0.19354839 1.0 0.17741935 0.17741935 0.17741935 1.0 0.16129032 0.16129032 0.16129032 1.0 0.14516129 0.14516129 0.14516129 1.0 0.12903226 0.12903226 0.12903226 1.0 0.11290323 0.11290323 0.11290323 1.0 0.09677419 0.09677419 0.09677419 1.0 0.08064516 0.08064516 0.08064516 1.0 0.06451613 0.06451613 0.06451613 1.0 0.04838710 0.04838710 0.04838710 1.0 0.03225806 0.03225806 0.03225806 1.0 0.01612903 0.01612903 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00870343 0.00000000 -0.00870343 1.0 0.01740686 0.00000000 -0.01740686 1.0 0.02611028 0.00000000 -0.02611028 1.0 0.03481371 0.00000000 -0.03481371 1.0 0.04351714 0.00000000 -0.04351714 1.0 0.05222057 0.00000000 -0.05222057 1.0 0.06092400 0.00000000 -0.06092400 1.0 0.06962743 0.00000000 -0.06962743 1.0 0.07833085 0.00000000 -0.07833085 1.0 0.08703428 0.00000000 -0.08703428 1.0 0.09573771 -0.00000000 -0.09573771 1.0 0.10444114 0.00000000 -0.10444114 1.0 0.11314457 -0.00000000 -0.11314457 1.0 0.12184799 0.00000000 -0.12184799 1.0 0.13055142 0.00000000 -0.13055142 1.0 0.13925485 0.00000000 -0.13925485 1.0 0.14795828 -0.00000000 -0.14795828 1.0 0.15666171 0.00000000 -0.15666171 1.0 0.16536514 0.00000000 -0.16536514 1.0 0.17406856 0.00000000 -0.17406856 1.0 0.18277199 -0.00000000 -0.18277199 1.0 0.19147542 -0.00000000 -0.19147542 1.0 0.20017885 -0.00000000 -0.20017885 1.0 0.20888228 0.00000000 -0.20888228 1.0 0.21758570 -0.00000000 -0.21758570 1.0 0.22628913 -0.00000000 -0.22628913 1.0 0.23499256 0.00000000 -0.23499256 1.0 0.24369599 0.00000000 -0.24369599 1.0 0.25239942 -0.00000000 -0.25239942 1.0 0.26110285 0.00000000 -0.26110285 1.0 0.26980627 0.00000000 -0.26980627 1.0 0.27850970 0.00000000 -0.27850970 1.0 0.28721313 0.00000000 -0.28721313 1.0 0.29591656 -0.00000000 -0.29591656 1.0 0.30461999 0.00000000 -0.30461999 1.0 0.31332341 0.00000000 -0.31332341 1.0 0.32202684 -0.00000000 -0.32202684 1.0 0.33073027 0.00000000 -0.33073027 1.0 0.33943370 -0.00000000 -0.33943370 1.0 0.34813713 0.00000000 -0.34813713 1.0 0.35684056 -0.00000000 -0.35684056 1.0 0.36554398 -0.00000000 -0.36554398 1.0 0.63445602 0.36554398 0.00000000 1.0 0.62605252 0.37394748 0.00000000 1.0 0.61764901 0.38235099 0.00000000 1.0 0.60924551 0.39075449 0.00000000 1.0 0.60084201 0.39915799 0.00000000 1.0 0.59243851 0.40756149 0.00000000 1.0 0.58403501 0.41596499 0.00000000 1.0 0.57563151 0.42436849 0.00000000 1.0 0.56722801 0.43277199 0.00000000 1.0 0.55882451 0.44117549 0.00000000 1.0 0.55042101 0.44957899 0.00000000 1.0 0.54201751 0.45798249 0.00000000 1.0 0.53361400 0.46638600 0.00000000 1.0 0.52521050 0.47478950 0.00000000 1.0 0.51680700 0.48319300 0.00000000 1.0 0.50840350 0.49159650 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51034277 0.51034277 0.01777600 1.0 0.52068554 0.52068554 0.03555199 1.0 0.53102831 0.53102831 0.05332799 1.0 0.54137108 0.54137108 0.07110399 1.0 0.55171385 0.55171385 0.08887999 1.0 0.56205662 0.56205662 0.10665598 1.0 0.57239939 0.57239939 0.12443198 1.0 0.58274216 0.58274216 0.14220798 1.0 0.59308493 0.59308493 0.15998398 1.0 0.60342771 0.60342771 0.17775997 1.0 0.61377048 0.61377048 0.19553597 1.0 0.62411325 0.62411325 0.21331197 1.0 0.63445602 0.63445602 0.23108797 1.0 0.63445602 0.63445602 0.23108797 1.0 0.62947616 0.62947616 0.24104767 1.0 0.62449631 0.62449631 0.25100738 1.0 0.61951646 0.61951646 0.26096708 1.0 0.61453661 0.61453661 0.27092679 1.0 0.60955675 0.60955675 0.28088649 1.0 0.60457690 0.60457690 0.29084620 1.0 0.59959705 0.59959705 0.30080590 1.0 0.59461720 0.59461720 0.31076561 1.0 0.58963734 0.58963734 0.32072531 1.0 0.58465749 0.58465749 0.33068502 1.0 0.57967764 0.57967764 0.34064472 1.0 0.57469779 0.57469779 0.35060443 1.0 0.56971793 0.56971793 0.36056413 1.0 0.56473808 0.56473808 0.37052384 1.0 0.55975823 0.55975823 0.38048354 1.0 0.55477838 0.55477838 0.39044325 1.0 0.54979852 0.54979852 0.40040295 1.0 0.54481867 0.54481867 0.41036266 1.0 0.53983882 0.53983882 0.42032236 1.0 0.53485897 0.53485897 0.43028207 1.0 0.52987911 0.52987911 0.44024177 1.0 0.52489926 0.52489926 0.45020148 1.0 0.51991941 0.51991941 0.46016118 1.0 0.51493956 0.51493956 0.47012089 1.0 0.50995970 0.50995970 0.48008059 1.0 0.50497985 0.50497985 0.49004030 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51222327 0.01661564 0.01661564 1.0 0.52444655 0.03323127 0.03323127 1.0 0.53666982 0.04984691 0.04984691 1.0 0.54889310 0.06646254 0.06646254 1.0 0.56111637 0.08307818 0.08307818 1.0 0.57333965 0.09969381 0.09969381 1.0 0.58556292 0.11630945 0.11630945 1.0 0.59778619 0.13292508 0.13292508 1.0 0.61000947 0.14954072 0.14954072 1.0 0.62223274 0.16615636 0.16615636 1.0 0.63445602 0.18277199 0.18277199 1.0 0.64667929 0.19938763 0.19938763 1.0 0.65890257 0.21600326 0.21600326 1.0 0.67112584 0.23261890 0.23261890 1.0 0.68334911 0.24923453 0.24923453 1.0 0.69557239 0.26585017 0.26585017 1.0 0.70779566 0.28246581 0.28246581 1.0 0.72001894 0.29908144 0.29908144 1.0 0.73224221 0.31569708 0.31569708 1.0 0.74446548 0.33231271 0.33231271 1.0 0.75668876 0.34892835 0.34892835 1.0 0.76891203 0.36554398 0.36554398 1.0