Dear SIESTA users. I am trying to run a calculation with a SmNiO3 structure. I am using the pseudo potentials from the Pseudo Dojo database. The Sm pseudo potential treats the f-electrons as frozen. Initially, when I try to run with the basis generated by SIESTA, the calculation fails because it tries to define an orbital for the 4f electrons giving me the error: " SPLIT: ERROR Orbital with angular momentum L= 3 not bound in the atom"
Thus I tried to define the basis manually but for some reason the charge in the occupied basis is not correct. The valence configuration in the pseudo potential is total-valence-charge="11" n="5" l="s" occupation="2" n="5" l="p" occupation="6" n="5" l="d" occupation="1" n="6" l="s" occupation="2" However, I end up getting the following: atm_pop: Valence configuration (for local Pseudopot. screening): 5s( 2.00) 6s( 2.00) 5p( 6.00) 6p( 0.00) 5d( 0.00) Vna: chval, zval: 10.00000 11.00000 You might have an extra low-lying basis orbital Total charge in occupied basis states different from valence charge Total charge in occupied basis states different from valence charge My .fdf file is NumberOfSpecies 3 NumberOfAtoms 20 LatticeConstant 1.00 Ang AtomicCoordinatesFormat ScaledByLatticeVectors MeshCutoff 3000 eV PAO.BasisSize TZP PAO.EnergyShift 0.01 eV XC.Functional GGA XC.Authors PBE SCF.Mixer.History 15 SCF.Mixer.Method Broyden Spin polarized SCF.H.Tolerance 0.0001 eV SCF.EDM.Tolerance 1e-05 eV Diag.Algorithm ELPA-1stage %block ChemicalSpeciesLabel 1 62 Sm 2 28 Ni 3 8 O %endblock ChemicalSpeciesLabel %block LatticeVectors 5.313218 0.000000 0.000000 0.000000 5.518880 0.000000 0.000000 0.000000 7.588219 %endblock LatticeVectors %block AtomicCoordinatesAndAtomicSpecies 0.985333 0.061680 0.250000 1 0.014667 0.938320 0.750000 1 0.485333 0.438320 0.750000 1 0.514667 0.561680 0.250000 1 0.500000 0.000000 0.000000 2 0.000000 0.500000 0.000000 2 0.500000 0.000000 0.500000 2 0.000000 0.500000 0.500000 2 0.085276 0.480991 0.250000 3 0.914724 0.519009 0.750000 3 0.585276 0.019009 0.750000 3 0.414724 0.980991 0.250000 3 0.704218 0.295766 0.044813 3 0.295782 0.704234 0.955187 3 0.204218 0.204234 0.955187 3 0.795782 0.795766 0.044813 3 0.295782 0.704234 0.544813 3 0.704218 0.295766 0.455187 3 0.795782 0.795766 0.455187 3 0.204218 0.204234 0.544813 3 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 8 0 0 0.0000 0 8 0 0.0000 0 0 6 0.0000 %endblock kgrid_Monkhorst_Pack %block PAO.Basis Sm 4 n=5 0 1 0.000 1.000 n=5 1 1 0.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 n=6 0 3 P 1 0.000 0.000 1.000 1.000 %endblock PAO.Basis I hope you can help me. Best Regards, Andres
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