Hi, As the error message suggests, you can try the non-perturbative options (see manual).
I hope this helps. Regards, Alberto ----- El 13 de Junio de 2022, a las 12:22, Reza Behjatmanesh-Ardakani reza.b....@gmail.com escribió: | 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/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
