Hi, The problem originates in a mismatch between the valence configuration of Sm as given in Siesta's tables, and most periodic tables (6s2 6p0 5d0 4f6) and Pseudo-Dojo's choice for configuration, which is [Xe] 6s2 5d1 4f5. In addition, the pseudo-dojo pseudopotential (in the NC SR+3 table) has the 4f shell frozen in the core.
These cases can be handled with the "synthetic atoms" mechanism, whose main use is for "alchemy" but serves also to change Siesta's idea of the valence configuration (see manual of the 'master' version): %block ChemicalSpeciesLabel 1 62 Sm %endblock ChemicalSpeciesLabel %block synthetic-atoms 1 6 6 5 5 2 0 1 0 %endblock synthetic-atoms Your PAO.basis block correctly reflects the orbitals needed. You could just use the above without a PAO.basis block, but in your (TZP) case you might have to fine-tune the automatic split-valence options. I hope this helps. Alberto ----- El 27 de Mayo de 2022, a las 00:01, Andres Tellez Mora at00...@mix.wvu.edu escribió: | 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 | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
