Hi Alberto, Thanks for the reply. I used the following PAO.Basis for introducing a polarized function (a single zeta for 2p orbital): ------------------------------------------------------------- %block PAO.Basis Li 3 n=1 0 1 0. 1.0 n=2 0 2 0. 0. 1.0 1.0 n=2 1 1 0. 1.0 %endblock PAO.Basis ----------------------------------------------------------------
but needs explicit rc for 2p orbital because it is not bounded (other cutoffs can be set by energy shift value). Now, how can I set rc for this 2p non-bounded orbital? Should I converge it? On Wed, Jun 15, 2022 at 12:33 AM Alberto Garcia <alber...@icmab.es> wrote: > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
