Hi, I used following fdf file for Li unit cell: ====================================================
SystemName com SystemLabel com Diag.Algorithm MRRR-2stage ElectronicTemperature 1500 K MaxSCFIterations 1000 SCF.Mixer.History 10 SCF.Mixer.Weight 0.1 occupationfunction mp SCFMustConverge True Spin COLLINEAR XC.functional GGA XC.authors RPBE MeshCutoff 300 Ry PAO.EnergyShift 0.07 eV NumberOfSpecies 1 NumberOfAtoms 2 %block ChemicalSpecieslabel 1 3 Li.gga.1 %endblock ChemicalSpecieslabel %block PAO.BasisSizes Li.gga.1 DZP %endblock PAO.BasisSizes LatticeConstant 1.0 Ang %block LatticeVectors 3.509200000000000 0.000000000000000 0.000000000000000 0.000000000000000 3.509200000000000 0.000000000000000 0.000000000000000 0.000000000000000 3.509200000000000 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000000000 0.000000000 0.000000000 1 1.754600000 1.754600000 1.754600000 1 %endblock AtomicCoordinatesAndAtomicSpecies <https://forum.simuneatomistics.com/t/error-for-perturbative-polarization-for-li-atom/2195#block-kgrid_monkhorst_pack-12-0-0-00-0-12-0-00-0-0-12-00-endblock-kgrid_monkhorst_pack-2>%block kgrid_Monkhorst_Pack 12 0 0 0.0 0 12 0 0.0 0 0 12 0.0 %endblock kgrid_Monkhorst_Pack ======================================================== <https://forum.simuneatomistics.com/t/error-for-perturbative-polarization-for-li-atom/2195#but-get-following-error-3>but get following error: SPLIT: Basis orbitals for state 2s SPLIT: PAO cut-off radius determined from an SPLIT: energy shift= 0.005145 Ry izeta = 1 lambda = 1.000000 rc = 9.740602 energy = -0.197446 kinetic = 0.376516 potential(screened) = -0.573962 potential(ionic) = -2.000885 izeta = 2 rmatch = 8.489163 splitnorm = 0.150000 energy = -0.175714 kinetic = 0.476819 potential(screened) = -0.652534 potential(ionic) = -2.224118 POLgen: Perturbative polarization orbital with L= 1 <https://forum.simuneatomistics.com/t/error-for-perturbative-polarization-for-li-atom/2195#polgen-polarization-orbital-for-state-2s-polarization-iteration-to-find-the-polarization-orbital-has-failed-please-try-with-a-rc-no-bigger-than-128498127779346-bohr-or-try-the-non-perturbative-options-see-manual-generation-of-polarization-orbital-failed-stopping-program-from-node-0-4>POLgen: Polarization orbital for state 2s POLARIZATION: Iteration to find the polarization orbital has failed !!! Please try with a Rc no bigger than 1.28498127779346 Bohr … or try the non-perturbative options (see manual) Generation of polarization orbital failed Stopping Program from Node: 0 ================================================ I also tested “PAO.OldStylePolOrbs false”, but results are the same. Any help? Thanks
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
