Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 2May2018 Pseudopotential type: USPP Element: Ti Functional: PBE Suggested minimum cutoff for wavefunctions: 52. Ry Suggested minimum cutoff for charge density: 575. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.6000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 0.850 1.300 -4.601188 4S 2 0 2.00 0.850 1.300 -0.328084 3P 2 1 2.00 0.800 1.600 -2.886582 3P 2 1 4.00 0.800 1.600 -2.838247 3D 3 2 2.00 0.800 1.500 -0.314093 3D 3 2 0.00 0.800 1.500 -0.310719 Generation configuration: 3S 1 0 2.00 0.850 1.300 -4.601190 4S 2 0 2.00 0.850 1.300 -0.328087 3P 2 1 2.00 0.800 1.600 -2.886582 3P 2 1 4.00 0.800 1.600 -2.838245 4P 3 1 0.00 0.800 1.600 4.000000 4P 3 1 0.00 0.800 1.600 4.000000 3D 3 2 2.00 0.800 1.500 -0.314101 3D 3 2 0.00 0.800 1.500 -0.310713 3D 3 2 0.00 0.800 1.500 0.050000 3D 3 2 0.00 0.800 1.500 0.050000 Pseudization used: troullier-martins &input title='Ti', zed=22., rel=2, config='[Ar] 4s2 4p0 3d2', iswitch=3, dft='PBE' / &inputp lpaw=.false., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.6, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=0.8, tm=.true. / 6 3S 1 0 2.00 0.00 0.85 1.30 0.0 4S 2 0 2.00 0.00 0.85 1.30 0.0 3P 2 1 6.00 0.00 0.80 1.60 0.0 4P 3 1 0.00 4.00 0.80 1.60 0.0 3D 3 2 2.00 0.00 0.80 1.50 0.0 3D 3 2 0.00 0.05 0.80 1.50 0.0 4.144918025247801e-5 4.197054675768284e-5 4.249847124620828e-5 4.303303620732973e-5 4.357432516791000e-5 4.412242270545041e-5 4.467741446130630e-5 4.523938715406867e-5 4.580842859311412e-5 4.638462769232521e-5 4.696807448398350e-5 4.755886013283721e-5 4.815707695034591e-5 4.876281840910440e-5 4.937617915744808e-5 4.999725503424174e-5 5.062614308385470e-5 5.126294157132421e-5 5.190774999770942e-5 5.256066911563899e-5 5.322180094505338e-5 5.389124878914604e-5 5.456911725050460e-5 5.525551224745521e-5 5.595054103061276e-5 5.665431219963861e-5 5.736693572020974e-5 5.808852294120110e-5 5.881918661208401e-5 5.955904090054363e-5 6.030820141031779e-5 6.106678519926030e-5 6.183491079763153e-5 6.261269822661895e-5 6.340026901709086e-5 6.419774622858553e-5 6.500525446853976e-5 6.582291991175890e-5 6.665087032013196e-5 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