Generated using "atomic" code by A. Dal Corso v.6.3 Author: ADC Generation date: 6Sep2018 Pseudopotential type: PAW Element: Hg Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 43. Ry Suggested minimum cutoff for charge density: 415. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.4000 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 1.900 2.100 -0.501906 6P 2 1 0.00 2.300 2.500 -0.114190 6P 2 1 0.00 2.300 2.500 -0.066096 5D 3 2 4.00 1.000 2.200 -0.808096 5D 3 2 6.00 1.000 2.200 -0.673249 Generation configuration: 6S 1 0 2.00 1.900 2.100 -0.501904 6S 1 0 0.00 1.900 2.100 4.400000 6P 2 1 0.00 2.300 2.500 -0.114191 6P 2 1 0.00 2.300 2.500 -0.066095 6P 2 1 0.00 2.300 2.500 6.400000 6P 2 1 0.00 2.300 2.500 6.400000 5D 3 2 4.00 1.000 2.200 -0.808094 5D 3 2 6.00 1.000 2.200 -0.673246 5D 3 2 0.00 1.000 2.200 0.800000 5D 3 2 0.00 1.000 2.200 0.800000 Pseudization used: troullier-martins &input title='Hg', zed=80., rel=2, config='[Xe] 4f14 6s2 6p0 5d10', iswitch=3, dft='PBE' / &inputp lpaw = .true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Hg.rel-pbe-n-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=2.4, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.6, tm=.true. / 6 6S 1 0 2.00 0.00 1.90 2.10 0.0 6S 1 0 0.00 4.40 1.90 2.10 0.0 6P 2 1 0.00 0.00 2.30 2.50 0.0 6P 2 1 0.00 6.40 2.30 2.50 0.0 5D 3 2 10.00 0.00 1.00 2.20 0.0 5D 3 2 0.00 0.80 1.00 2.20 0.0 1.139852456943145e-5 1.154190035836278e-5 1.168707959270728e-5 1.183408495701567e-5 1.198293942117525e-5 1.213366624399886e-5 1.228628897685923e-5 1.244083146736889e-5 1.259731786310638e-5 1.275577261538943e-5 1.291622048309546e-5 1.307868653653023e-5 1.324319616134513e-5 1.340977506250371e-5 1.357844926829822e-5 1.374924513441648e-5 1.392218934806004e-5 1.409730893211416e-5 1.427463124937010e-5 1.445418400680072e-5 1.463599525988968e-5 1.482009341701516e-5 1.500650724388876e-5 1.519526586805018e-5 1.538639878341851e-5 1.557993585490062e-5 1.577590732305768e-5 1.597434380883031e-5 1.617527631832310e-5 1.637873624764950e-5 1.658475538783739e-5 1.679336592979658e-5 1.700460046934867e-5 1.721849201232021e-5 1.743507397969999e-5 1.765438021286102e-5 1.787644497884843e-5 1.810130297573369e-5 1.832898933803629e-5 1.855953964221358e-5 1.879298991221965e-5 1.902937662513415e-5 1.926873671686188e-5 1.951110758790415e-5 1.975652710920271e-5 2.000503362805705e-5 2.025666597411633e-5 2.051146346544658e-5 2.076946591467418e-5 2.103071363520676e-5 2.129524744753217e-5 2.156310868559678e-5 2.183433920326399e-5 2.210898138085401e-5 2.238707813176587e-5 2.266867290918269e-5 2.295380971286133e-5 2.324253309600751e-5 2.353488817223722e-5 2.383092062262596e-5 2.413067670284637e-5 2.443420325039583e-5 2.474154769191496e-5 2.505275805059799e-5 2.536788295369667e-5 2.568697164011824e-5 2.601007396811912e-5 2.633724042309542e-5 2.666852212547135e-5 2.700397083868693e-5 2.734363897728606e-5 2.768757961510646e-5 2.803584649357254e-5 2.838849403009259e-5 2.874557732656170e-5 2.910715217797142e-5 2.947327508112791e-5 2.984400324347967e-5 3.021939459205629e-5 3.059950778251979e-5 3.098440220832948e-5 3.137413801002249e-5 3.176877608461073e-5 3.216837809509625e-5 3.257300648010623e-5 3.298272446364902e-5 3.339759606499313e-5 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