! Pwscf input file created with ciftopw.py ! Compound: TiBe3 &control calculation = 'bands' prefix = 'TiBe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2952174777031260 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.8238515506209727 celldm(5) = 0.8238515506209727 celldm(6) = 0.8238515506209729 nat = 12 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 277 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 0.00699418 -0.00699418 1.0 0.50000000 0.01398836 -0.01398836 1.0 0.50000000 0.02098255 -0.02098255 1.0 0.50000000 0.02797673 -0.02797673 1.0 0.50000000 0.03497091 -0.03497091 1.0 0.50000000 0.04196509 -0.04196509 1.0 0.50000000 0.04895928 -0.04895928 1.0 0.50000000 0.05595346 -0.05595346 1.0 0.50000000 0.06294764 -0.06294764 1.0 0.50000000 0.06994182 -0.06994182 1.0 0.50000000 0.07693601 -0.07693601 1.0 0.50000000 0.08393019 -0.08393019 1.0 0.50000000 0.09092437 -0.09092437 1.0 0.50000000 0.09791855 -0.09791855 1.0 0.50000000 0.10491274 -0.10491274 1.0 0.50000000 0.11190692 -0.11190692 1.0 0.50000000 0.11890110 -0.11890110 1.0 0.50000000 0.12589528 -0.12589528 1.0 0.50000000 0.13288947 -0.13288947 1.0 0.50000000 0.13988365 -0.13988365 1.0 0.50000000 0.14687783 -0.14687783 1.0 0.50000000 0.15387201 -0.15387201 1.0 0.50000000 0.16086620 -0.16086620 1.0 0.50000000 0.16786038 -0.16786038 1.0 0.50000000 0.17485456 -0.17485456 1.0 0.50000000 0.18184874 -0.18184874 1.0 0.50000000 0.18884293 -0.18884293 1.0 0.81115707 0.50000000 0.18884293 1.0 0.80408532 0.50000000 0.19591468 1.0 0.79701357 0.50000000 0.20298643 1.0 0.78994182 0.50000000 0.21005818 1.0 0.78287007 0.50000000 0.21712993 1.0 0.77579832 0.50000000 0.22420168 1.0 0.76872656 0.50000000 0.23127344 1.0 0.76165481 0.50000000 0.23834519 1.0 0.75458306 0.50000000 0.24541694 1.0 0.74751131 0.50000000 0.25248869 1.0 0.74043956 0.50000000 0.25956044 1.0 0.73336781 0.50000000 0.26663219 1.0 0.72629605 0.50000000 0.27370395 1.0 0.71922430 0.50000000 0.28077570 1.0 0.71215255 0.50000000 0.28784745 1.0 0.70508080 0.50000000 0.29491920 1.0 0.69800905 0.50000000 0.30199095 1.0 0.69093730 0.50000000 0.30906270 1.0 0.68386554 0.50000000 0.31613446 1.0 0.67679379 0.50000000 0.32320621 1.0 0.66972204 0.50000000 0.33027796 1.0 0.66265029 0.50000000 0.33734971 1.0 0.65557854 0.50000000 0.34442146 1.0 0.64850679 0.50000000 0.35149321 1.0 0.64143503 0.50000000 0.35856497 1.0 0.63436328 0.50000000 0.36563672 1.0 0.62729153 0.50000000 0.37270847 1.0 0.62021978 0.50000000 0.37978022 1.0 0.61314803 0.50000000 0.38685197 1.0 0.60607628 0.50000000 0.39392372 1.0 0.59900452 0.50000000 0.40099548 1.0 0.59193277 0.50000000 0.40806723 1.0 0.58486102 0.50000000 0.41513898 1.0 0.57778927 0.50000000 0.42221073 1.0 0.57071752 0.50000000 0.42928248 1.0 0.56364577 0.50000000 0.43635423 1.0 0.55657401 0.50000000 0.44342599 1.0 0.54950226 0.50000000 0.45049774 1.0 0.54243051 0.50000000 0.45756949 1.0 0.53535876 0.50000000 0.46464124 1.0 0.52828701 0.50000000 0.47171299 1.0 0.52121526 0.50000000 0.47878474 1.0 0.51414350 0.50000000 0.48585650 1.0 0.50707175 0.50000000 0.49292825 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47826087 0.47826087 0.47826087 1.0 0.45652174 0.45652174 0.45652174 1.0 0.43478261 0.43478261 0.43478261 1.0 0.41304348 0.41304348 0.41304348 1.0 0.39130435 0.39130435 0.39130435 1.0 0.36956522 0.36956522 0.36956522 1.0 0.34782609 0.34782609 0.34782609 1.0 0.32608696 0.32608696 0.32608696 1.0 0.30434783 0.30434783 0.30434783 1.0 0.28260870 0.28260870 0.28260870 1.0 0.26086957 0.26086957 0.26086957 1.0 0.23913043 0.23913043 0.23913043 1.0 0.21739130 0.21739130 0.21739130 1.0 0.19565217 0.19565217 0.19565217 1.0 0.17391304 0.17391304 0.17391304 1.0 0.15217391 0.15217391 0.15217391 1.0 0.13043478 0.13043478 0.13043478 1.0 0.10869565 0.10869565 0.10869565 1.0 0.08695652 0.08695652 0.08695652 1.0 0.06521739 0.06521739 0.06521739 1.0 0.04347826 0.04347826 0.04347826 1.0 0.02173913 0.02173913 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00702901 0.00000000 -0.00702901 1.0 0.01405802 0.00000000 -0.01405802 1.0 0.02108703 0.00000000 -0.02108703 1.0 0.02811604 0.00000000 -0.02811604 1.0 0.03514505 0.00000000 -0.03514505 1.0 0.04217406 0.00000000 -0.04217406 1.0 0.04920307 0.00000000 -0.04920307 1.0 0.05623208 0.00000000 -0.05623208 1.0 0.06326109 0.00000000 -0.06326109 1.0 0.07029009 0.00000000 -0.07029009 1.0 0.07731910 0.00000000 -0.07731910 1.0 0.08434811 0.00000000 -0.08434811 1.0 0.09137712 0.00000000 -0.09137712 1.0 0.09840613 0.00000000 -0.09840613 1.0 0.10543514 0.00000000 -0.10543514 1.0 0.11246415 0.00000000 -0.11246415 1.0 0.11949316 0.00000000 -0.11949316 1.0 0.12652217 0.00000000 -0.12652217 1.0 0.13355118 0.00000000 -0.13355118 1.0 0.14058019 0.00000000 -0.14058019 1.0 0.14760920 0.00000000 -0.14760920 1.0 0.15463821 0.00000000 -0.15463821 1.0 0.16166722 0.00000000 -0.16166722 1.0 0.16869623 0.00000000 -0.16869623 1.0 0.17572524 0.00000000 -0.17572524 1.0 0.18275425 0.00000000 -0.18275425 1.0 0.18978326 0.00000000 -0.18978326 1.0 0.19681226 0.00000000 -0.19681226 1.0 0.20384127 0.00000000 -0.20384127 1.0 0.21087028 0.00000000 -0.21087028 1.0 0.21789929 0.00000000 -0.21789929 1.0 0.22492830 0.00000000 -0.22492830 1.0 0.23195731 0.00000000 -0.23195731 1.0 0.23898632 0.00000000 -0.23898632 1.0 0.24601533 0.00000000 -0.24601533 1.0 0.25304434 0.00000000 -0.25304434 1.0 0.26007335 0.00000000 -0.26007335 1.0 0.26710236 0.00000000 -0.26710236 1.0 0.27413137 0.00000000 -0.27413137 1.0 0.28116038 0.00000000 -0.28116038 1.0 0.28818939 0.00000000 -0.28818939 1.0 0.29521840 0.00000000 -0.29521840 1.0 0.30224741 0.00000000 -0.30224741 1.0 0.30927642 0.00000000 -0.30927642 1.0 0.31630543 0.00000000 -0.31630543 1.0 0.32333443 0.00000000 -0.32333443 1.0 0.33036344 0.00000000 -0.33036344 1.0 0.33739245 0.00000000 -0.33739245 1.0 0.34442146 0.00000000 -0.34442146 1.0 0.65557854 0.34442146 0.00000000 1.0 0.64850679 0.35149321 0.00000000 1.0 0.64143503 0.35856497 0.00000000 1.0 0.63436328 0.36563672 0.00000000 1.0 0.62729153 0.37270847 0.00000000 1.0 0.62021978 0.37978022 0.00000000 1.0 0.61314803 0.38685197 0.00000000 1.0 0.60607628 0.39392372 0.00000000 1.0 0.59900452 0.40099548 0.00000000 1.0 0.59193277 0.40806723 0.00000000 1.0 0.58486102 0.41513898 0.00000000 1.0 0.57778927 0.42221073 0.00000000 1.0 0.57071752 0.42928248 0.00000000 1.0 0.56364577 0.43635423 0.00000000 1.0 0.55657401 0.44342599 0.00000000 1.0 0.54950226 0.45049774 0.00000000 1.0 0.54243051 0.45756949 0.00000000 1.0 0.53535876 0.46464124 0.00000000 1.0 0.52828701 0.47171299 0.00000000 1.0 0.52121526 0.47878474 0.00000000 1.0 0.51414350 0.48585650 0.00000000 1.0 0.50707175 0.49292825 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51944732 0.51944732 0.02360537 1.0 0.53889463 0.53889463 0.04721073 1.0 0.55834195 0.55834195 0.07081610 1.0 0.57778927 0.57778927 0.09442146 1.0 0.59723659 0.59723659 0.11802683 1.0 0.61668390 0.61668390 0.14163219 1.0 0.63613122 0.63613122 0.16523756 1.0 0.65557854 0.65557854 0.18884293 1.0 0.65557854 0.65557854 0.18884293 1.0 0.65148437 0.65148437 0.19703127 1.0 0.64739019 0.64739019 0.20521961 1.0 0.64329602 0.64329602 0.21340796 1.0 0.63920185 0.63920185 0.22159630 1.0 0.63510768 0.63510768 0.22978465 1.0 0.63101350 0.63101350 0.23797299 1.0 0.62691933 0.62691933 0.24616133 1.0 0.62282516 0.62282516 0.25434968 1.0 0.61873099 0.61873099 0.26253802 1.0 0.61463682 0.61463682 0.27072637 1.0 0.61054264 0.61054264 0.27891471 1.0 0.60644847 0.60644847 0.28710305 1.0 0.60235430 0.60235430 0.29529140 1.0 0.59826013 0.59826013 0.30347974 1.0 0.59416596 0.59416596 0.31166809 1.0 0.59007178 0.59007178 0.31985643 1.0 0.58597761 0.58597761 0.32804477 1.0 0.58188344 0.58188344 0.33623312 1.0 0.57778927 0.57778927 0.34442146 1.0 0.57369510 0.57369510 0.35260981 1.0 0.56960092 0.56960092 0.36079815 1.0 0.56550675 0.56550675 0.36898650 1.0 0.56141258 0.56141258 0.37717484 1.0 0.55731841 0.55731841 0.38536318 1.0 0.55322424 0.55322424 0.39355153 1.0 0.54913006 0.54913006 0.40173987 1.0 0.54503589 0.54503589 0.40992822 1.0 0.54094172 0.54094172 0.41811656 1.0 0.53684755 0.53684755 0.42630490 1.0 0.53275338 0.53275338 0.43449325 1.0 0.52865920 0.52865920 0.44268159 1.0 0.52456503 0.52456503 0.45086994 1.0 0.52047086 0.52047086 0.45905828 1.0 0.51637669 0.51637669 0.46724662 1.0 0.51228252 0.51228252 0.47543497 1.0 0.50818834 0.50818834 0.48362331 1.0 0.50409417 0.50409417 0.49181166 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 -0.00000000 1.0 0.52074380 0.02296143 0.02296143 1.0 0.54148761 0.04592286 0.04592286 1.0 0.56223141 0.06888429 0.06888429 1.0 0.58297522 0.09184572 0.09184572 1.0 0.60371902 0.11480715 0.11480715 1.0 0.62446283 0.13776859 0.13776859 1.0 0.64520663 0.16073002 0.16073002 1.0 0.66595044 0.18369145 0.18369145 1.0 0.68669424 0.20665288 0.20665288 1.0 0.70743805 0.22961431 0.22961431 1.0 0.72818185 0.25257574 0.25257574 1.0 0.74892566 0.27553717 0.27553717 1.0 0.76966946 0.29849860 0.29849860 1.0 0.79041327 0.32146003 0.32146003 1.0 0.81115707 0.34442146 0.34442146 1.0