Generated using "atomic" code by A. Dal Corso v.6.3 Author: ADC Generation date: 6Sep2018 Pseudopotential type: PAW Element: Ta Functional: SLA PW PSX PSC Suggested minimum cutoff for wavefunctions: 51. Ry Suggested minimum cutoff for charge density: 547. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.5000 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 5S 1 0 2.00 1.000 1.300 -5.326237 6S 2 0 2.00 1.000 1.300 -0.395233 5P 2 1 2.00 1.100 1.300 -3.333813 5P 2 1 4.00 1.100 1.300 -2.689950 5D 3 2 3.00 1.400 1.800 -0.277066 5D 3 2 0.00 1.400 1.800 -0.234886 4F 4 3 6.00 1.100 1.800 -1.862347 4F 4 3 8.00 1.100 1.800 -1.716653 Generation configuration: 5S 1 0 2.00 1.000 1.300 -5.326222 6S 2 0 2.00 1.000 1.300 -0.395237 5P 2 1 2.00 1.100 1.300 -3.333796 5P 2 1 4.00 1.100 1.300 -2.689917 6P 3 1 0.00 1.100 1.300 -2.400000 6P 3 1 0.00 1.100 1.300 -2.400000 5D 3 2 3.00 1.400 1.800 -0.277065 5D 3 2 0.00 1.400 1.800 -0.234875 5D 3 2 0.00 1.400 1.800 0.050000 5D 3 2 0.00 1.400 1.800 0.050000 4F 4 3 6.00 1.100 1.800 -1.862328 4F 4 3 8.00 1.100 1.800 -1.716633 4F 4 3 0.00 1.100 1.800 1.000000 4F 4 3 0.00 1.100 1.800 1.000000 Pseudization used: troullier-martins &input title='Ta', zed=73., rel=2, config='[Xe] 4f14 6s2 6p0 5d3', iswitch=3, dft='PBESOL' / &inputp lpaw = .true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Ta.rel-pbesol-spfn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.5, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.2, tm=.true. / 8 5S 1 0 2.00 0.00 1.00 1.30 0.0 6S 2 0 2.00 0.00 1.00 1.30 0.0 5P 2 1 6.00 0.00 1.10 1.30 0.0 6P 3 1 0.00 -2.40 1.10 1.30 0.0 5D 3 2 3.00 0.00 1.40 1.80 0.0 5D 3 2 0.00 0.05 1.40 1.80 0.0 4F 4 3 14.00 0.00 1.10 1.80 0.0 4F 4 3 0.00 1.00 1.10 1.80 0.0 1.249153377471940e-5 1.264865792697291e-5 1.280775845776140e-5 1.296886022686649e-5 1.313198840676739e-5 1.329716848657409e-5 1.346442627601012e-5 1.363378790944536e-5 1.380527984997959e-5 1.397892889357746e-5 1.415476217325530e-5 1.433280716332080e-5 1.451309168366589e-5 1.469564390411365e-5 1.488049234881997e-5 1.506766590073039e-5 1.525719380609319e-5 1.544910567902921e-5 1.564343150615901e-5 1.584020165128846e-5 1.603944686015307e-5 1.624119826522210e-5 1.644548739056302e-5 1.665234615676733e-5 1.686180688593810e-5 1.707390230674040e-5 1.728866555951527e-5 1.750613020145787e-5 1.772633021186093e-5 1.794929999742411e-5 1.817507439763002e-5 1.840368869018804e-5 1.863517859654649e-5 1.886958028747421e-5 1.910693038871231e-5 1.934726598669701e-5 1.959062463435445e-5 1.983704435696843e-5 2.008656365812196e-5 2.033922152571352e-5 2.059505743804894e-5 2.085411137001002e-5 2.111642379930069e-5 2.138203571277168e-5 2.165098861282489e-5 2.192332452389814e-5 2.219908599903160e-5 2.247831612651679e-5 2.276105853662923e-5 2.304735740844577e-5 2.333725747674759e-5 2.363080403901017e-5 2.392804296248109e-5 2.422902069134686e-5 2.453378425399000e-5 2.484238127033719e-5 2.515485995930010e-5 2.547126914630960e-5 2.579165827094489e-5 2.611607739465859e-5 2.644457720859876e-5 2.677720904152969e-5 2.711402486785200e-5 2.745507731572383e-5 2.780041967528403e-5 2.815010590697889e-5 2.850419064999356e-5 2.886272923078951e-5 2.922577767174943e-5 2.959339269993089e-5 2.996563175592994e-5 3.034255300285640e-5 3.072421533542196e-5 3.111067838914256e-5 3.150200254965665e-5 3.189824896216047e-5 3.229947954096209e-5 3.270575697915580e-5 3.311714475841785e-5 3.353370715892580e-5 3.395550926940217e-5 3.438261699728491e-5 3.481509707902545e-5 3.525301709051644e-5 3.569644545765066e-5 3.614545146701262e-5 3.660010527670480e-5 3.706047792730995e-5 3.752664135299135e-5 3.799866839273272e-5 3.847663280171936e-5 3.896060926286257e-5 3.945067339846908e-5 3.994690178205708e-5 4.044937195032119e-5 4.095816241524740e-5 4.147335267638103e-5 4.199502323324854e-5 4.252325559793572e-5 4.305813230782439e-5 4.359973693848859e-5 4.414815411675378e-5 4.470346953391983e-5 4.526576995915044e-5 4.583514325303112e-5 4.641167838129742e-5 4.699546542873609e-5 4.758659561326101e-5 4.818516130016614e-5 4.879125601655795e-5 4.940497446596892e-5 5.002641254315538e-5 5.065566734908126e-5 5.129283720609015e-5 5.193802167326860e-5 5.259132156200224e-5 5.325283895172781e-5 5.392267720588334e-5 5.460094098805878e-5 5.528773627835012e-5 5.598317038991873e-5 5.668735198575941e-5 5.740039109567917e-5 5.812239913348959e-5 5.885348891441562e-5 5.959377467272287e-5 6.034337207956720e-5 6.110239826106851e-5 6.187097181661187e-5 6.264921283737909e-5 6.343724292511295e-5 6.423518521111796e-5 6.504316437549970e-5 6.586130666664638e-5 6.668973992095565e-5 6.752859358280894e-5 6.837799872479751e-5 6.923808806820293e-5 7.010899600373493e-5 7.099085861253048e-5 7.188381368741624e-5 7.278800075443939e-5 7.370356109466877e-5 7.463063776627020e-5 7.556937562685988e-5 7.651992135613835e-5 7.748242347880971e-5 7.845703238778883e-5 7.944390036770058e-5 8.044318161867469e-5 8.145503228043964e-5 8.247961045672000e-5 8.351707623994022e-5 8.456759173623974e-5 8.563132109080222e-5 8.670843051350339e-5 8.779908830488196e-5 8.890346488243679e-5 9.002173280725497e-5 9.115406681097497e-5 9.230064382308859e-5 9.346164299858666e-5 9.463724574595249e-5 9.582763575550700e-5 9.703299902811132e-5 9.825352390422875e-5 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