Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 4May2018 Pseudopotential type: PAW Element: At Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 50. Ry Suggested minimum cutoff for charge density: 473. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 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 6S 1 0 2.00 1.600 1.700 -1.400676 6P 2 1 2.00 1.800 2.000 -0.639957 6P 2 1 3.00 1.800 2.000 -0.424143 5D 3 2 4.00 0.900 1.550 -3.045595 5D 3 2 6.00 0.900 1.550 -2.758282 Generation configuration: 6S 1 0 2.00 1.600 1.700 -1.400670 6S 1 0 0.00 1.600 1.700 4.000000 6P 2 1 2.00 1.800 2.000 -0.639958 6P 2 1 3.00 1.800 2.000 -0.424139 6P 2 1 0.00 1.800 2.000 7.000000 6P 2 1 0.00 1.800 2.000 7.000000 5D 3 2 4.00 0.900 1.550 -3.045594 5D 3 2 6.00 0.900 1.550 -2.758279 5D 3 2 0.00 0.900 1.550 5.500000 5D 3 2 0.00 0.900 1.550 5.500000 Pseudization used: troullier-martins &input title='At', zed=85., rel=2, config='[Xe] 4f14 6s2 6p5 5d10', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='At.rel-pbe-dn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=2.0, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.3, tm=.true. / 6 6S 1 0 2.00 0.00 1.60 1.70 0.0 6S 1 0 0.00 4.00 1.60 1.70 0.0 6P 2 1 5.00 0.00 1.80 2.00 0.0 6P 2 1 0.00 7.00 1.80 2.00 0.0 5D 3 2 10.00 0.00 0.90 1.55 0.0 5D 3 2 0.00 5.50 0.90 1.55 0.0 1.072802312417078e-5 1.086296504316497e-5 1.099960432254803e-5 1.113796231248534e-5 1.127806063169435e-5 1.141992117082246e-5 1.156356609586751e-5 1.170901785164131e-5 1.185629916527660e-5 1.200543304977829e-5 1.215644280761926e-5 1.230935203438140e-5 1.246418462244247e-5 1.262096476470937e-5 1.277971695839833e-5 1.294046600886257e-5 1.310323703346827e-5 1.326805546551920e-5 1.343494705823067e-5 1.360393788875362e-5 1.377505436224911e-5 1.394832321601427e-5 1.412377152366001e-5 1.430142669934135e-5 1.448131650204096e-5 1.466346903990646e-5 1.484791277464252e-5 1.503467652595793e-5 1.522378947606880e-5 1.541528117425836e-5 1.560918154149402e-5 1.580552087510267e-5 1.600432985350464e-5 1.620563954100726e-5 1.640948139265881e-5 1.661588725916331e-5 1.682488939185735e-5 1.703652044774936e-5 1.725081349462240e-5 1.746780201620102e-5 1.768751991738321e-5 1.791000152953802e-5 1.813528161587000e-5 1.836339537685097e-5 1.859437845572020e-5 1.882826694405370e-5 1.906509738740361e-5 1.930490679100854e-5 1.954773262557569e-5 1.979361283313578e-5 2.004258583297146e-5 2.029469052762050e-5 2.054996630895435e-5 2.080845306433318e-5 2.107019118283846e-5 2.133522156158371e-5 2.160358561210479e-5 2.187532526683060e-5 2.215048298563503e-5 2.242910176247149e-5 2.271122513209070e-5 2.299689717684314e-5 2.328616253356702e-5 2.357906640056281e-5 2.387565454465569e-5 2.417597330834657e-5 2.448006961705329e-5 2.478799098644276e-5 2.509978552985539e-5 2.541550196582300e-5 2.573518962568100e-5 2.605889846127667e-5 2.638667905277416e-5 2.671858261655773e-5 2.705466101323454e-5 2.739496675573780e-5 2.773955301753215e-5 2.808847364092204e-5 2.844178314546475e-5 2.879953673648921e-5 2.916179031372187e-5 2.952860048002115e-5 2.990002455022186e-5 3.027612056009058e-5 3.065694727539410e-5 3.104256420108143e-5 3.143303159058177e-5 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