! Pwscf input file created with ciftopw.py ! Compound: GaBO3 &control calculation = 'bands' prefix = 'GaBO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2253530452973358 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.6439886499330777 celldm(5) = 0.6439886499330777 celldm(6) = 0.6439886499330777 nat = 10 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 -0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11904762 -0.00000000 0.00000000 1.0 0.13095238 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15476190 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.20238095 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22619048 0.00000000 0.00000000 1.0 0.23809524 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.27380952 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29761905 -0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.32142857 -0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34523810 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36904762 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.39285714 -0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44047619 -0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.46428571 -0.00000000 0.00000000 1.0 0.47619048 -0.00000000 0.00000000 1.0 0.48809524 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00704947 -0.00704947 1.0 0.50000000 0.01409894 -0.01409894 1.0 0.50000000 0.02114842 -0.02114842 1.0 0.50000000 0.02819789 -0.02819789 1.0 0.50000000 0.03524736 -0.03524736 1.0 0.50000000 0.04229683 -0.04229683 1.0 0.50000000 0.04934631 -0.04934631 1.0 0.50000000 0.05639578 -0.05639578 1.0 0.50000000 0.06344525 -0.06344525 1.0 0.50000000 0.07049472 -0.07049472 1.0 0.50000000 0.07754419 -0.07754419 1.0 0.50000000 0.08459367 -0.08459367 1.0 0.50000000 0.09164314 -0.09164314 1.0 0.50000000 0.09869261 -0.09869261 1.0 0.50000000 0.10574208 -0.10574208 1.0 0.50000000 0.11279155 -0.11279155 1.0 0.50000000 0.11984103 -0.11984103 1.0 0.50000000 0.12689050 -0.12689050 1.0 0.50000000 0.13393997 -0.13393997 1.0 0.50000000 0.14098944 -0.14098944 1.0 0.50000000 0.14803892 -0.14803892 1.0 0.50000000 0.15508839 -0.15508839 1.0 0.50000000 0.16213786 -0.16213786 1.0 0.50000000 0.16918733 -0.16918733 1.0 0.50000000 0.17623680 -0.17623680 1.0 0.50000000 0.18328628 -0.18328628 1.0 0.50000000 0.19033575 -0.19033575 1.0 0.50000000 0.19738522 -0.19738522 1.0 0.50000000 0.20443469 -0.20443469 1.0 0.50000000 0.21148416 -0.21148416 1.0 0.50000000 0.21853364 -0.21853364 1.0 0.78146636 0.50000000 0.21853364 1.0 0.77424928 0.50000000 0.22575072 1.0 0.76703219 0.50000000 0.23296781 1.0 0.75981510 0.50000000 0.24018490 1.0 0.75259802 0.50000000 0.24740198 1.0 0.74538093 0.50000000 0.25461907 1.0 0.73816385 0.50000000 0.26183615 1.0 0.73094676 0.50000000 0.26905324 1.0 0.72372967 0.50000000 0.27627033 1.0 0.71651259 0.50000000 0.28348741 1.0 0.70929550 0.50000000 0.29070450 1.0 0.70207841 0.50000000 0.29792159 1.0 0.69486133 0.50000000 0.30513867 1.0 0.68764424 0.50000000 0.31235576 1.0 0.68042716 0.50000000 0.31957284 1.0 0.67321007 0.50000000 0.32678993 1.0 0.66599298 0.50000000 0.33400702 1.0 0.65877590 0.50000000 0.34122410 1.0 0.65155881 0.50000000 0.34844119 1.0 0.64434172 0.50000000 0.35565828 1.0 0.63712464 0.50000000 0.36287536 1.0 0.62990755 0.50000000 0.37009245 1.0 0.62269047 0.50000000 0.37730953 1.0 0.61547338 0.50000000 0.38452662 1.0 0.60825629 0.50000000 0.39174371 1.0 0.60103921 0.50000000 0.39896079 1.0 0.59382212 0.50000000 0.40617788 1.0 0.58660503 0.50000000 0.41339497 1.0 0.57938795 0.50000000 0.42061205 1.0 0.57217086 0.50000000 0.42782914 1.0 0.56495378 0.50000000 0.43504622 1.0 0.55773669 0.50000000 0.44226331 1.0 0.55051960 0.50000000 0.44948040 1.0 0.54330252 0.50000000 0.45669748 1.0 0.53608543 0.50000000 0.46391457 1.0 0.52886834 0.50000000 0.47113166 1.0 0.52165126 0.50000000 0.47834874 1.0 0.51443417 0.50000000 0.48556583 1.0 0.50721709 0.50000000 0.49278291 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48529412 0.48529412 0.48529412 1.0 0.47058824 0.47058824 0.47058824 1.0 0.45588235 0.45588235 0.45588235 1.0 0.44117647 0.44117647 0.44117647 1.0 0.42647059 0.42647059 0.42647059 1.0 0.41176471 0.41176471 0.41176471 1.0 0.39705882 0.39705882 0.39705882 1.0 0.38235294 0.38235294 0.38235294 1.0 0.36764706 0.36764706 0.36764706 1.0 0.35294118 0.35294118 0.35294118 1.0 0.33823529 0.33823529 0.33823529 1.0 0.32352941 0.32352941 0.32352941 1.0 0.30882353 0.30882353 0.30882353 1.0 0.29411765 0.29411765 0.29411765 1.0 0.27941176 0.27941176 0.27941176 1.0 0.26470588 0.26470588 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23529412 0.23529412 0.23529412 1.0 0.22058824 0.22058824 0.22058824 1.0 0.20588235 0.20588235 0.20588235 1.0 0.19117647 0.19117647 0.19117647 1.0 0.17647059 0.17647059 0.17647059 1.0 0.16176471 0.16176471 0.16176471 1.0 0.14705882 0.14705882 0.14705882 1.0 0.13235294 0.13235294 0.13235294 1.0 0.11764706 0.11764706 0.11764706 1.0 0.10294118 0.10294118 0.10294118 1.0 0.08823529 0.08823529 0.08823529 1.0 0.07352941 0.07352941 0.07352941 1.0 0.05882353 0.05882353 0.05882353 1.0 0.04411765 0.04411765 0.04411765 1.0 0.02941176 0.02941176 0.02941176 1.0 0.01470588 0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00718534 -0.00000000 -0.00718534 1.0 0.01437067 -0.00000000 -0.01437067 1.0 0.02155601 0.00000000 -0.02155601 1.0 0.02874135 -0.00000000 -0.02874135 1.0 0.03592668 0.00000000 -0.03592668 1.0 0.04311202 0.00000000 -0.04311202 1.0 0.05029735 0.00000000 -0.05029735 1.0 0.05748269 -0.00000000 -0.05748269 1.0 0.06466803 0.00000000 -0.06466803 1.0 0.07185336 0.00000000 -0.07185336 1.0 0.07903870 -0.00000000 -0.07903870 1.0 0.08622404 0.00000000 -0.08622404 1.0 0.09340937 0.00000000 -0.09340937 1.0 0.10059471 0.00000000 -0.10059471 1.0 0.10778005 0.00000000 -0.10778005 1.0 0.11496538 -0.00000000 -0.11496538 1.0 0.12215072 0.00000000 -0.12215072 1.0 0.12933605 0.00000000 -0.12933605 1.0 0.13652139 -0.00000000 -0.13652139 1.0 0.14370673 0.00000000 -0.14370673 1.0 0.15089206 0.00000000 -0.15089206 1.0 0.15807740 -0.00000000 -0.15807740 1.0 0.16526274 -0.00000000 -0.16526274 1.0 0.17244807 0.00000000 -0.17244807 1.0 0.17963341 -0.00000000 -0.17963341 1.0 0.18681875 0.00000000 -0.18681875 1.0 0.19400408 0.00000000 -0.19400408 1.0 0.20118942 0.00000000 -0.20118942 1.0 0.20837475 -0.00000000 -0.20837475 1.0 0.21556009 0.00000000 -0.21556009 1.0 0.22274543 -0.00000000 -0.22274543 1.0 0.22993076 -0.00000000 -0.22993076 1.0 0.23711610 0.00000000 -0.23711610 1.0 0.24430144 0.00000000 -0.24430144 1.0 0.25148677 0.00000000 -0.25148677 1.0 0.25867211 0.00000000 -0.25867211 1.0 0.26585745 0.00000000 -0.26585745 1.0 0.27304278 -0.00000000 -0.27304278 1.0 0.28022812 0.00000000 -0.28022812 1.0 0.28741345 0.00000000 -0.28741345 1.0 0.29459879 -0.00000000 -0.29459879 1.0 0.30178413 0.00000000 -0.30178413 1.0 0.30896946 0.00000000 -0.30896946 1.0 0.31615480 -0.00000000 -0.31615480 1.0 0.32334014 0.00000000 -0.32334014 1.0 0.33052547 -0.00000000 -0.33052547 1.0 0.33771081 0.00000000 -0.33771081 1.0 0.34489615 0.00000000 -0.34489615 1.0 0.35208148 0.00000000 -0.35208148 1.0 0.35926682 -0.00000000 -0.35926682 1.0 0.64073318 0.35926682 0.00000000 1.0 0.63369652 0.36630348 0.00000000 1.0 0.62665986 0.37334014 0.00000000 1.0 0.61962320 0.38037680 0.00000000 1.0 0.61258655 0.38741345 0.00000000 1.0 0.60554989 0.39445011 0.00000000 1.0 0.59851323 0.40148677 0.00000000 1.0 0.59147657 0.40852343 0.00000000 1.0 0.58443991 0.41556009 0.00000000 1.0 0.57740325 0.42259675 0.00000000 1.0 0.57036659 0.42963341 0.00000000 1.0 0.56332993 0.43667007 0.00000000 1.0 0.55629327 0.44370673 0.00000000 1.0 0.54925661 0.45074339 0.00000000 1.0 0.54221995 0.45778005 0.00000000 1.0 0.53518330 0.46481670 0.00000000 1.0 0.52814664 0.47185336 0.00000000 1.0 0.52110998 0.47889002 0.00000000 1.0 0.51407332 0.48592668 0.00000000 1.0 0.50703666 0.49296334 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51082563 0.51082563 0.01681028 1.0 0.52165126 0.52165126 0.03362056 1.0 0.53247689 0.53247689 0.05043084 1.0 0.54330252 0.54330252 0.06724112 1.0 0.55412815 0.55412815 0.08405140 1.0 0.56495378 0.56495378 0.10086168 1.0 0.57577941 0.57577941 0.11767196 1.0 0.58660503 0.58660503 0.13448224 1.0 0.59743066 0.59743066 0.15129252 1.0 0.60825629 0.60825629 0.16810280 1.0 0.61908192 0.61908192 0.18491308 1.0 0.62990755 0.62990755 0.20172336 1.0 0.64073318 0.64073318 0.21853364 1.0 0.64073318 0.64073318 0.21853364 1.0 0.63659397 0.63659397 0.22681206 1.0 0.63245476 0.63245476 0.23509048 1.0 0.62831555 0.62831555 0.24336890 1.0 0.62417634 0.62417634 0.25164733 1.0 0.62003713 0.62003713 0.25992575 1.0 0.61589791 0.61589791 0.26820417 1.0 0.61175870 0.61175870 0.27648259 1.0 0.60761949 0.60761949 0.28476102 1.0 0.60348028 0.60348028 0.29303944 1.0 0.59934107 0.59934107 0.30131786 1.0 0.59520186 0.59520186 0.30959628 1.0 0.59106265 0.59106265 0.31787471 1.0 0.58692344 0.58692344 0.32615313 1.0 0.58278422 0.58278422 0.33443155 1.0 0.57864501 0.57864501 0.34270997 1.0 0.57450580 0.57450580 0.35098840 1.0 0.57036659 0.57036659 0.35926682 1.0 0.56622738 0.56622738 0.36754524 1.0 0.56208817 0.56208817 0.37582366 1.0 0.55794896 0.55794896 0.38410209 1.0 0.55380975 0.55380975 0.39238051 1.0 0.54967053 0.54967053 0.40065893 1.0 0.54553132 0.54553132 0.40893735 1.0 0.54139211 0.54139211 0.41721578 1.0 0.53725290 0.53725290 0.42549420 1.0 0.53311369 0.53311369 0.43377262 1.0 0.52897448 0.52897448 0.44205104 1.0 0.52483527 0.52483527 0.45032947 1.0 0.52069606 0.52069606 0.45860789 1.0 0.51655684 0.51655684 0.46688631 1.0 0.51241763 0.51241763 0.47516473 1.0 0.50827842 0.50827842 0.48344316 1.0 0.50413921 0.50413921 0.49172158 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51172777 0.01496945 0.01496945 1.0 0.52345553 0.02993890 0.02993890 1.0 0.53518330 0.04490835 0.04490835 1.0 0.54691106 0.05987780 0.05987780 1.0 0.55863883 0.07484725 0.07484725 1.0 0.57036659 0.08981670 0.08981670 1.0 0.58209436 0.10478616 0.10478616 1.0 0.59382212 0.11975561 0.11975561 1.0 0.60554989 0.13472506 0.13472506 1.0 0.61727765 0.14969451 0.14969451 1.0 0.62900542 0.16466396 0.16466396 1.0 0.64073318 0.17963341 0.17963341 1.0 0.65246095 0.19460286 0.19460286 1.0 0.66418871 0.20957231 0.20957231 1.0 0.67591648 0.22454176 0.22454176 1.0 0.68764424 0.23951121 0.23951121 1.0 0.69937201 0.25448066 0.25448066 1.0 0.71109977 0.26945011 0.26945011 1.0 0.72282754 0.28441956 0.28441956 1.0 0.73455530 0.29938902 0.29938902 1.0 0.74628307 0.31435847 0.31435847 1.0 0.75801083 0.32932792 0.32932792 1.0 0.76973860 0.34429737 0.34429737 1.0 0.78146636 0.35926682 0.35926682 1.0