! Pwscf input file created with ciftopw.py ! Compound: Na3BS3 &control calculation = 'bands' prefix = 'Na3BS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8481393310727121 celldm(2) = 1.0000000000000000 celldm(3) = 1.2363686487362939 celldm(4) = 0.4116446836996401 celldm(5) = 0.4116446836996401 celldm(6) = 0.5196506829369347 nat = 14 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 325.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 242 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.04838710 0.04838710 -0.00000000 1.0 0.06451613 0.06451613 0.00000000 1.0 0.08064516 0.08064516 0.00000000 1.0 0.09677419 0.09677419 -0.00000000 1.0 0.11290323 0.11290323 0.00000000 1.0 0.12903226 0.12903226 0.00000000 1.0 0.14516129 0.14516129 -0.00000000 1.0 0.16129032 0.16129032 0.00000000 1.0 0.17741935 0.17741935 -0.00000000 1.0 0.19354839 0.19354839 -0.00000000 1.0 0.20967742 0.20967742 0.00000000 1.0 0.22580645 0.22580645 0.00000000 1.0 0.24193548 0.24193548 -0.00000000 1.0 0.25806452 0.25806452 0.00000000 1.0 0.27419355 0.27419355 0.00000000 1.0 0.29032258 0.29032258 -0.00000000 1.0 0.30645161 0.30645161 -0.00000000 1.0 0.32258065 0.32258065 0.00000000 1.0 0.33870968 0.33870968 0.00000000 1.0 0.35483871 0.35483871 -0.00000000 1.0 0.37096774 0.37096774 -0.00000000 1.0 0.38709677 0.38709677 -0.00000000 1.0 0.40322581 0.40322581 -0.00000000 1.0 0.41935484 0.41935484 0.00000000 1.0 0.43548387 0.43548387 -0.00000000 1.0 0.45161290 0.45161290 0.00000000 1.0 0.46774194 0.46774194 -0.00000000 1.0 0.48387097 0.48387097 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50884290 0.50884290 0.02655952 1.0 0.51768580 0.51768580 0.05311903 1.0 0.52652870 0.52652870 0.07967855 1.0 0.53537160 0.53537160 0.10623806 1.0 0.54421450 0.54421450 0.13279758 1.0 0.55305740 0.55305740 0.15935710 1.0 0.56190030 0.56190030 0.18591661 1.0 0.57074319 0.57074319 0.21247613 1.0 0.57074319 0.57074319 0.21247613 1.0 0.56602698 0.56602698 0.23164439 1.0 0.56131077 0.56131077 0.25081264 1.0 0.55659456 0.55659456 0.26998090 1.0 0.55187834 0.55187834 0.28914916 1.0 0.54716213 0.54716213 0.30831742 1.0 0.54244592 0.54244592 0.32748568 1.0 0.53772970 0.53772970 0.34665393 1.0 0.53301349 0.53301349 0.36582219 1.0 0.52829728 0.52829728 0.38499045 1.0 0.52358106 0.52358106 0.40415871 1.0 0.51886485 0.51886485 0.42332697 1.0 0.51414864 0.51414864 0.44249523 1.0 0.50943243 0.50943243 0.46166348 1.0 0.50471621 0.50471621 0.48083174 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51028666 0.48971334 0.50000000 1.0 0.52057332 0.47942668 0.50000000 1.0 0.53085998 0.46914002 0.50000000 1.0 0.54114664 0.45885336 0.50000000 1.0 0.55143330 0.44856670 0.50000000 1.0 0.56171995 0.43828005 0.50000000 1.0 0.57200661 0.42799339 0.50000000 1.0 0.58229327 0.41770673 0.50000000 1.0 0.59257993 0.40742007 0.50000000 1.0 0.60286659 0.39713341 0.50000000 1.0 0.61315325 0.38684675 0.50000000 1.0 0.62343991 0.37656009 0.50000000 1.0 0.63372657 0.36627343 0.50000000 1.0 0.64401323 0.35598677 0.50000000 1.0 0.65429989 0.34570011 0.50000000 1.0 0.66458655 0.33541345 0.50000000 1.0 0.67487321 0.32512679 0.50000000 1.0 0.68515986 0.31484014 0.50000000 1.0 0.69544652 0.30455348 0.50000000 1.0 0.70573318 0.29426682 0.50000000 1.0 0.71601984 0.28398016 0.50000000 1.0 0.28398016 -0.28398016 0.50000000 1.0 0.27346237 -0.27346237 0.50000000 1.0 0.26294459 -0.26294459 0.50000000 1.0 0.25242681 -0.25242681 0.50000000 1.0 0.24190902 -0.24190902 0.50000000 1.0 0.23139124 -0.23139124 0.50000000 1.0 0.22087346 -0.22087346 0.50000000 1.0 0.21035567 -0.21035567 0.50000000 1.0 0.19983789 -0.19983789 0.50000000 1.0 0.18932011 -0.18932011 0.50000000 1.0 0.17880232 -0.17880232 0.50000000 1.0 0.16828454 -0.16828454 0.50000000 1.0 0.15776675 -0.15776675 0.50000000 1.0 0.14724897 -0.14724897 0.50000000 1.0 0.13673119 -0.13673119 0.50000000 1.0 0.12621340 -0.12621340 0.50000000 1.0 0.11569562 -0.11569562 0.50000000 1.0 0.10517784 -0.10517784 0.50000000 1.0 0.09466005 -0.09466005 0.50000000 1.0 0.08414227 -0.08414227 0.50000000 1.0 0.07362449 -0.07362449 0.50000000 1.0 0.06310670 -0.06310670 0.50000000 1.0 0.05258892 -0.05258892 0.50000000 1.0 0.04207113 -0.04207113 0.50000000 1.0 0.03155335 -0.03155335 0.50000000 1.0 0.02103557 -0.02103557 0.50000000 1.0 0.01051778 -0.01051778 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01866334 0.01866334 0.51250104 1.0 0.03732668 0.03732668 0.52500208 1.0 0.05599002 0.05599002 0.53750311 1.0 0.07465336 0.07465336 0.55000415 1.0 0.09331670 0.09331670 0.56250519 1.0 0.11198004 0.11198004 0.57500623 1.0 0.13064338 0.13064338 0.58750727 1.0 0.14930671 0.14930671 0.60000830 1.0 0.16797005 0.16797005 0.61250934 1.0 0.18663339 0.18663339 0.62501038 1.0 0.20529673 0.20529673 0.63751142 1.0 0.22396007 0.22396007 0.65001246 1.0 0.24262341 0.24262341 0.66251349 1.0 0.26128675 0.26128675 0.67501453 1.0 0.27995009 0.27995009 0.68751557 1.0 0.29861343 0.29861343 0.70001661 1.0 0.31727677 0.31727677 0.71251765 1.0 0.33594011 0.33594011 0.72501868 1.0 0.35460345 0.35460345 0.73751972 1.0 0.37326679 0.37326679 0.75002076 1.0 0.39193013 0.39193013 0.76252180 1.0 0.41059347 0.41059347 0.77502284 1.0 0.42925681 0.42925681 0.78752387 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51059254 0.48940746 -0.00000000 1.0 0.52118508 0.47881492 -0.00000000 1.0 0.53177762 0.46822238 -0.00000000 1.0 0.54237016 0.45762984 -0.00000000 1.0 0.55296270 0.44703730 -0.00000000 1.0 0.56355523 0.43644477 -0.00000000 1.0 0.57414777 0.42585223 -0.00000000 1.0 0.58474031 0.41525969 -0.00000000 1.0 0.59533285 0.40466715 -0.00000000 1.0 0.60592539 0.39407461 -0.00000000 1.0 0.61651793 0.38348207 -0.00000000 1.0 0.62711047 0.37288953 -0.00000000 1.0 0.63770301 0.36229699 -0.00000000 1.0 0.64829555 0.35170445 -0.00000000 1.0 0.35170445 -0.35170445 0.00000000 1.0 0.34136020 -0.34136020 0.00000000 1.0 0.33101596 -0.33101596 0.00000000 1.0 0.32067171 -0.32067171 0.00000000 1.0 0.31032746 -0.31032746 0.00000000 1.0 0.29998321 -0.29998321 0.00000000 1.0 0.28963896 -0.28963896 0.00000000 1.0 0.27929471 -0.27929471 0.00000000 1.0 0.26895046 -0.26895046 0.00000000 1.0 0.25860622 -0.25860622 0.00000000 1.0 0.24826197 -0.24826197 0.00000000 1.0 0.23791772 -0.23791772 0.00000000 1.0 0.22757347 -0.22757347 0.00000000 1.0 0.21722922 -0.21722922 0.00000000 1.0 0.20688497 -0.20688497 0.00000000 1.0 0.19654072 -0.19654072 0.00000000 1.0 0.18619648 -0.18619648 0.00000000 1.0 0.17585223 -0.17585223 0.00000000 1.0 0.16550798 -0.16550798 0.00000000 1.0 0.15516373 -0.15516373 0.00000000 1.0 0.14481948 -0.14481948 0.00000000 1.0 0.13447523 -0.13447523 0.00000000 1.0 0.12413098 -0.12413098 0.00000000 1.0 0.11378673 -0.11378673 0.00000000 1.0 0.10344249 -0.10344249 0.00000000 1.0 0.09309824 -0.09309824 0.00000000 1.0 0.08275399 -0.08275399 0.00000000 1.0 0.07240974 -0.07240974 0.00000000 1.0 0.06206549 -0.06206549 0.00000000 1.0 0.05172124 -0.05172124 0.00000000 1.0 0.04137699 -0.04137699 0.00000000 1.0 0.03103275 -0.03103275 0.00000000 1.0 0.02068850 -0.02068850 0.00000000 1.0 0.01034425 -0.01034425 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.07142857 -0.00000000 0.00000000 1.0 0.08928571 -0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14285714 -0.00000000 0.00000000 1.0 0.16071429 0.00000000 0.00000000 1.0 0.17857143 -0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.28571429 -0.00000000 0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.35714286 -0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.41071429 -0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.48387097 1.0 0.46774194 0.00000000 0.46774194 1.0 0.45161290 0.00000000 0.45161290 1.0 0.43548387 0.00000000 0.43548387 1.0 0.41935484 0.00000000 0.41935484 1.0 0.40322581 -0.00000000 0.40322581 1.0 0.38709677 0.00000000 0.38709677 1.0 0.37096774 0.00000000 0.37096774 1.0 0.35483871 0.00000000 0.35483871 1.0 0.33870968 0.00000000 0.33870968 1.0 0.32258065 0.00000000 0.32258065 1.0 0.30645161 0.00000000 0.30645161 1.0 0.29032258 -0.00000000 0.29032258 1.0 0.27419355 -0.00000000 0.27419355 1.0 0.25806452 0.00000000 0.25806452 1.0 0.24193548 0.00000000 0.24193548 1.0 0.22580645 -0.00000000 0.22580645 1.0 0.20967742 0.00000000 0.20967742 1.0 0.19354839 0.00000000 0.19354839 1.0 0.17741935 0.00000000 0.17741935 1.0 0.16129032 0.00000000 0.16129032 1.0 0.14516129 -0.00000000 0.14516129 1.0 0.12903226 0.00000000 0.12903226 1.0 0.11290323 -0.00000000 0.11290323 1.0 0.09677419 -0.00000000 0.09677419 1.0 0.08064516 0.00000000 0.08064516 1.0 0.06451613 0.00000000 0.06451613 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.03225806 0.00000000 0.03225806 1.0 0.01612903 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0