Generated using "atomic" code by A. Dal Corso v.5.1.2 Author: ADC Generation date: 30Jul2016 Pseudopotential type: USPP Element: Ir Functional: PBE Suggested minimum cutoff for wavefunctions: 64. Ry Suggested minimum cutoff for charge density: 446. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.5000 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 -7.201683 6S 2 0 2.00 1.000 1.300 -0.465294 5P 2 1 6.00 1.000 1.300 -4.020173 5D 3 2 7.00 1.400 1.600 -0.525275 4F 4 3 14.00 1.100 1.600 -4.570860 Generation configuration: 5S 1 0 2.00 1.000 1.300 -7.201779 6S 2 0 2.00 1.000 1.300 -0.465315 5P 2 1 6.00 1.000 1.300 -4.020240 6P 3 1 0.00 1.000 1.300 -2.500000 5D 3 2 7.00 1.400 1.600 -0.525311 5D 3 2 0.00 1.400 1.600 0.050000 4F 4 3 14.00 1.100 1.600 -4.571017 4F 4 3 0.00 1.100 1.600 3.000000 Pseudization used: troullier-martins &input title='Ir', zed=77., rel=1, config='[Xe] 4f14 6s2 6p0 5d7', iswitch=3, dft='PBE' / &inputp lpaw=.false., pseudotype=3, file_pseudopw='Ir.pbe-spfn-rrkjus_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 1.00 1.30 0.0 6P 3 1 0.00 -2.50 1.00 1.30 0.0 5D 3 2 7.00 0.00 1.40 1.60 0.0 5D 3 2 0.00 0.05 1.40 1.60 0.0 4F 4 3 14.00 0.00 1.10 1.60 0.0 4F 4 3 0.00 3.00 1.10 1.60 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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