Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 4May2018 Pseudopotential type: PAW Element: Mn Functional: SLA PW PBX PBC Suggested minimum cutoff for wavefunctions: 46. Ry Suggested minimum cutoff for charge density: 244. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 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 3S 1 0 2.00 1.100 1.700 -6.307365 4S 2 0 2.00 0.800 1.600 -0.375056 3P 2 1 2.00 1.400 1.900 -4.071036 3P 2 1 4.00 1.400 1.900 -3.977703 3D 3 2 4.00 1.400 1.600 -0.500467 3D 3 2 1.00 1.400 1.600 -0.491816 Generation configuration: 3S 1 0 2.00 1.100 1.700 -6.307366 4S 2 0 2.00 0.800 1.600 -0.375055 3P 2 1 2.00 1.400 1.900 -4.071036 3P 2 1 4.00 1.400 1.900 -3.977703 4P 3 1 0.00 1.400 1.900 0.400000 4P 3 1 0.00 1.400 1.900 0.400000 3D 3 2 4.00 1.400 1.600 -0.500467 3D 3 2 1.00 1.400 1.600 -0.491814 3D 3 2 -2.00 1.400 1.600 -0.300000 3D 3 2 0.00 1.400 1.600 -0.300000 Pseudization used: troullier-martins &input title='Mn c', zed=25.0, rel=2, config='[Ar] 3d5.0 4s2 4p0', iswitch=3, dft='PBE' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF', author='ADC', lloc=-1, rcloc=1.9, which_augfun='PSQ', rmatch_augfun=1.3, nlcc=.true., new_core_ps=.true., rcore=0.7, tm=.true. / 6 3S 1 0 2.00 0.00 1.10 1.70 0.0 4S 2 0 2.00 0.00 0.80 1.60 0.0 3P 2 1 6.00 0.00 1.40 1.90 0.0 4P 3 1 0.00 0.40 1.40 1.90 0.0 3D 3 2 5.00 0.00 1.40 1.60 0.0 3D 3 2 -2.00 -0.30 1.40 1.60 0.0 3.647527862218065e-5 3.693408114676089e-5 3.739865469666329e-5 3.786907186245015e-5 3.834540614776079e-5 3.882773198079636e-5 3.931612472594954e-5 3.981066069558045e-5 4.031141716194043e-5 4.081847236924618e-5 4.133190554590549e-5 4.185179691689674e-5 4.237822771630441e-5 4.291128020001187e-5 4.345103765855431e-5 4.399758443013273e-5 4.455100591379213e-5 4.511138858276528e-5 4.567881999798429e-5 4.625338882176231e-5 4.683518483164698e-5 4.742429893444852e-5 4.802082318044404e-5 4.862485077776059e-5 4.923647610693924e-5 4.985579473568199e-5 5.048290343378458e-5 5.111790018825698e-5 5.176088421863392e-5 5.241195599247840e-5 5.307121724107966e-5 5.373877097534907e-5 5.441472150191576e-5 5.509917443942469e-5 5.579223673503996e-5 5.649401668115527e-5 5.720462393231497e-5 5.792416952234783e-5 5.865276588171612e-5 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