Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Author: ADC Generation date: 11Sep2012 Pseudopotential type: PAW Element: Fe Functional: SLA PW PSX PSC Suggested minimum cutoff for wavefunctions: 64. Ry Suggested minimum cutoff for charge density: 782. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential according to Troullier-Martins recipe, cutoff radius: 1.8000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 1.100 1.300 -6.887205 4S 2 0 2.00 0.800 1.400 -0.390066 3P 2 1 2.00 1.000 1.300 -4.476627 3P 2 1 4.00 1.000 1.300 -4.363148 4P 3 1 0.00 1.000 1.600 -0.097679 4P 3 1 0.00 1.000 1.600 -0.094357 3D 3 2 4.00 1.400 2.000 -0.557921 3D 3 2 2.00 1.400 2.000 -0.546749 Generation configuration: 3S 1 0 2.00 1.100 1.300 -6.887205 4S 2 0 2.00 0.800 1.400 -0.390065 3P 2 1 2.00 1.000 1.300 -4.476627 3P 2 1 4.00 1.000 1.300 -4.363148 4P 3 1 0.00 1.000 1.600 -0.097683 4P 3 1 0.00 1.000 1.600 -0.094357 3D 3 2 4.00 1.400 2.000 -0.557920 3D 3 2 2.00 1.400 2.000 -0.546747 3D 3 2 0.00 1.400 2.000 -0.400000 3D 3 2 0.00 1.400 2.000 -0.400000 Pseudization used: troullier-martins title='Fe', zed=26., rel=2, config='[Ar] 4s2.0 3d6.0 4p0', iswitch=3, dft='PBESOL' / &inputp lpaw=.true., pseudotype=3, file_pseudopw='Fe.rel-pbesol-spn-kjpaw_psl.0.2.1.UPF', author='ADC', lloc=-2, rcloc=1.8, which_augfun='PSQ', rmatch_augfun=0.68, nlcc=.true., new_core_ps=.true., rcore=0.6, tm=.true. / 6 3S 1 0 2.00 0.00 1.10 1.30 0.0 4S 2 0 2.00 0.00 0.80 1.40 0.0 3P 2 1 6.00 0.00 1.00 1.30 0.0 4P 3 1 0.00 0.00 1.00 1.60 0.0 3D 3 2 6.00 0.00 1.40 2.00 0.0 3D 3 2 0.00 -0.40 1.40 2.00 0.0 3.507238329055831E-005 3.551353956419316E-005 3.596024490063778E-005 3.641256909850977E-005 3.687058283438538E-005 3.733435767384265E-005 3.780396608264379E-005 3.827948143805812E-005 3.876097804032732E-005 3.924853112427518E-005 3.974221687106296E-005 4.024211242009302E-005 4.074829588106193E-005 4.126084634616526E-005 4.177984390245608E-005 4.230536964435839E-005 4.283750568633858E-005 4.337633517573586E-005 4.392194230575413E-005 4.447441232861761E-005 4.503383156889132E-005 4.560028743696972E-005 4.617386844273465E-005 4.675466420938518E-005 4.734276548744158E-005 4.793826416892498E-005 4.854125330171594E-005 4.915182710409325E-005 4.977008097945569E-005 5.039611153122924E-005 5.103001657796121E-005 5.167189516860488E-005 5.232184759799592E-005 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