Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Author: ADC Generation date: 11Sep2012 Pseudopotential type: USPP Element: Ir Functional: PBE Suggested minimum cutoff for wavefunctions: 40. Ry Suggested minimum cutoff for charge density: 526. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.3000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 6S 1 0 2.00 2.000 2.400 -0.462680 6P 2 1 0.00 2.300 2.600 -0.120581 6P 2 1 0.00 2.300 2.600 -0.078493 5D 3 2 4.00 1.800 2.200 -0.569897 5D 3 2 3.00 1.800 2.200 -0.480605 Generation configuration: 6S 1 0 2.00 2.000 2.400 -0.462679 6S 1 0 0.00 2.000 2.400 2.500000 6P 2 1 0.00 2.300 2.600 -0.120582 6P 2 1 0.00 2.300 2.600 -0.078492 6P 2 1 0.00 2.300 2.600 3.500000 6P 2 1 0.00 2.300 2.600 3.500000 5D 3 2 4.00 1.800 2.200 -0.569897 5D 3 2 3.00 1.800 2.200 -0.480603 5D 3 2 0.00 1.800 2.200 0.800000 5D 3 2 0.00 1.800 2.200 0.800000 Pseudization used: troullier-martins title='Ir', zed=77., rel=2, config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0', iswitch=3, dft='PBE' / &inputp pseudotype=3, file_pseudopw='Ir.rel-pbe-n-rrkjus_psl.0.2.3.UPF', author='ADC', lloc=-1, rcloc=2.3, which_augfun='PSQ', rmatch_augfun=1.0, nlcc=.true., new_core_ps=.true., rcore=1.6, tm=.true. / 6 6S 1 0 2.00 0.00 2.00 2.40 0.0 6S 1 0 0.00 2.50 2.00 2.40 0.0 6P 2 1 0.00 0.00 2.30 2.60 0.0 6P 2 1 0.00 3.50 2.30 2.60 0.0 5D 3 2 7.00 0.00 1.80 2.20 0.0 5D 3 2 0.00 0.80 1.80 2.20 0.0 1.184262292927943E-005 1.199158478790938E-005 1.214242035605951E-005 1.229515320209421E-005 1.244980719083143E-005 1.260640648727154E-005 1.276497556037323E-005 1.292553918687677E-005 1.308812245517546E-005 1.325275076923577E-005 1.341944985256671E-005 1.358824575223920E-005 1.375916484295598E-005 1.393223383117269E-005 1.410747975927088E-005 1.428493000978335E-005 1.446461230967277E-005 1.464655473466406E-005 1.483078571363127E-005 1.501733403303971E-005 1.520622884144382E-005 1.539749965404173E-005 1.559117635728702E-005 1.578728921355863E-005 1.598586886588936E-005 1.618694634275389E-005 1.639055306291707E-005 1.659672084034317E-005 1.680548188916686E-005 1.701686882872675E-005 1.723091468866223E-005 1.744765291407437E-005 1.766711737075187E-005 1.788934235046256E-005 1.811436257631167E-005 1.834221320816729E-005 1.857292984815421E-005 1.880654854621682E-005 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