Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 4May2018 Pseudopotential type: PAW Element: Y Functional: SLA PZ NOGX NOGC Suggested minimum cutoff for wavefunctions: 39. Ry Suggested minimum cutoff for charge density: 257. 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. Pseudopotential contains additional information for GIPAW reconstruction. Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.200 1.400 -3.523211 5S 2 0 2.00 1.200 1.400 -0.310596 4P 2 1 2.00 1.300 1.600 -2.124612 4P 2 1 4.00 1.300 1.600 -2.015950 5P 3 1 0.00 1.300 1.600 -0.114231 5P 3 1 0.00 1.300 1.600 -0.107721 4D 3 2 1.00 1.200 1.800 -0.197098 4D 3 2 0.00 1.200 1.800 -0.190699 Generation configuration: 4S 1 0 2.00 1.200 1.400 -3.523194 5S 2 0 2.00 1.200 1.400 -0.310597 4P 2 1 2.00 1.300 1.600 -2.124600 4P 2 1 4.00 1.300 1.600 -2.015928 5P 3 1 0.00 1.300 1.600 -0.114232 5P 3 1 0.00 1.300 1.600 -0.107720 4D 3 2 1.00 1.200 1.800 -0.197101 4D 3 2 0.00 1.200 1.800 -0.190690 4D 3 2 0.00 1.200 1.800 0.500000 4D 3 2 0.00 1.200 1.800 0.500000 Pseudization used: troullier-martins &input title='Y', zed=39., rel=2, config='[Kr] 5s2 5p0 4d1', iswitch=3, dft='LDA' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Y.rel-pz-spn-kjpaw_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=1.2, tm=.true. / 6 4S 1 0 2.00 0.00 1.20 1.40 0.0 5S 2 0 2.00 0.00 1.20 1.40 0.0 4P 2 1 6.00 0.00 1.30 1.60 0.0 5P 3 1 0.00 0.00 1.30 1.60 0.0 4D 3 2 1.00 0.00 1.20 1.80 0.0 4D 3 2 0.00 0.50 1.20 1.80 0.0 2.338158886037221e-5 2.367569304279544e-5 2.397349660042519e-5 2.427504606567318e-5 2.458038855625691e-5 2.488957178256177e-5 2.520264405509586e-5 2.551965429203874e-5 2.584065202688488e-5 2.616568741618346e-5 2.649481124737530e-5 2.682807494672868e-5 2.716553058737462e-5 2.750723089744351e-5 2.785322926830405e-5 2.820357976290559e-5 2.855833712422573e-5 2.891755678382390e-5 2.928129487050275e-5 2.964960821907841e-5 3.002255437926089e-5 3.040019162464648e-5 3.078257896182310e-5 3.116977613959012e-5 3.156184365829439e-5 3.195884277928332e-5 3.236083553447729e-5 3.276788473606217e-5 3.318005398630379e-5 3.359740768748614e-5 3.402001105197414e-5 3.444793011240326e-5 3.488123173199728e-5 3.531998361501582e-5 3.576425431733331e-5 3.621411325715080e-5 3.666963072584294e-5 3.713087789894090e-5 3.759792684725393e-5 3.807085054813043e-5 3.854972289686083e-5 3.903461871822389e-5 3.952561377817820e-5 4.002278479570083e-5 4.052620945477480e-5 4.103596641652729e-5 4.155213533152069e-5 4.207479685219811e-5 4.260403264548549e-5 4.313992540555234e-5 4.368255886673267e-5 4.423201781660877e-5 4.478838810925947e-5 4.535175667867489e-5 4.592221155234027e-5 4.649984186499013e-5 4.708473787253608e-5 4.767699096616925e-5 4.827669368664045e-5 4.888393973871991e-5 4.949882400583869e-5 5.012144256491455e-5 5.075189270136401e-5 5.139027292430355e-5 5.203668298194190e-5 5.269122387716561e-5 5.335399788332128e-5 5.402510856019573e-5 5.470466077019765e-5 5.539276069474242e-5 5.608951585084321e-5 5.679503510791069e-5 5.750942870476417e-5 5.823280826685659e-5 5.896528682371631e-5 5.970697882660803e-5 6.045800016641623e-5 6.121846819175318e-5 6.198850172729495e-5 6.276822109234827e-5 6.355774811965020e-5 6.435720617440509e-5 6.516672017356047e-5 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