Re: [SIESTA-L] Error for perturbative polarization for Li atom

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 Li3 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

Re: [SIESTA-L] Error for perturbative polarization for Li atom

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: | =

[SIESTA-L] Error for perturbative polarization for Li atom

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 S