Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Author: ADC Generation date: 11Sep2012 Pseudopotential type: USPP Element: Ni Functional: PBESOL Suggested minimum cutoff for wavefunctions: 42. Ry Suggested minimum cutoff for charge density: 236. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.1000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.700 2.200 -0.416017 4P 2 1 0.00 1.900 2.200 -0.090276 4P 2 1 0.00 1.900 2.200 -0.086329 3D 3 2 4.00 1.500 1.800 -0.663344 3D 3 2 4.00 1.500 1.800 -0.645753 Generation configuration: 4S 1 0 2.00 1.700 2.200 -0.416016 4S 1 0 0.00 1.500 2.200 6.300000 4P 2 1 0.00 1.900 2.200 -0.090277 4P 2 1 0.00 1.900 2.200 -0.086329 4P 2 1 0.00 1.500 2.200 6.500000 4P 2 1 0.00 1.500 2.200 6.500000 3D 3 2 4.00 1.500 1.800 -0.663344 3D 3 2 4.00 1.500 1.800 -0.645752 3D 3 2 0.00 0.700 1.800 -0.400000 3D 3 2 0.00 0.700 1.800 -0.400000 Pseudization used: troullier-martins title='Ni', zed=28., rel=2, config='[Ar] 4s2 3d8 4p0', iswitch=3, dft='PBESOL' / &inputp pseudotype=3, file_pseudopw='Ni.rel-pbesol-n-rrkjus_psl.0.1.UPF', author='ADC', lloc=-1, rcloc=2.1, which_augfun ='PSQ', rmatch_augfun= 1.3, nlcc=.true., new_core_ps=.true., rcore=1.0, tm=.true. / 6 4S 1 0 2.00 0.00 1.70 2.20 0.0 4S 1 0 0.00 6.30 1.50 2.20 0.0 4P 2 1 0.00 0.00 1.90 2.20 0.0 4P 2 1 0.00 6.50 1.50 2.20 0.0 3D 3 2 8.00 0.00 1.50 1.80 0.0 3D 3 2 0.00 -0.40 0.70 1.80 0.0 3.256721305551844E-005 3.297685816675079E-005 3.339165597916365E-005 3.381167130575907E-005 3.423696977478642E-005 3.466761783999675E-005 3.510368279102638E-005 3.554523276391112E-005 3.599233675173251E-005 3.644506461539838E-005 3.690348709455846E-005 3.736767581865781E-005 3.783770331812893E-005 3.831364303572488E-005 3.879556933799492E-005 3.928355752690422E-005 3.977768385160012E-005 4.027802552032616E-005 4.078466071248599E-005 4.129766859085920E-005 4.181712931397052E-005 4.234312404861474E-005 4.287573498253931E-005 4.341504533728624E-005 4.396113938119575E-005 4.451410244257320E-005 4.507402092302194E-005 4.564098231094373E-005 4.621507519520886E-005 4.679638927899857E-005 4.738501539382113E-005 4.798104551370453E-005 4.858457276956764E-005 4.919569146377204E-005 4.981449708485710E-005 5.044108632246006E-005 5.107555708242408E-005 5.171800850209627E-005 5.236854096581796E-005 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