Dear Rajesh,
I quote from (the source of) the Siesta manual:
\item The default perturbative scheme for polarization orbitals
can fail in very specific cases. When the polarization orbital
has to have a node due to the presence of a lower-lying orbital
with the same $l$, the program can (if enabled by the
\fdf{PAO!Polarization!NonPerturbative.Fallback} option) automatically switch to
using a non-perturbative scheme. In other cases, include the
\textit{Chemical\_label} in the following block to request a
non-perturbative scheme:
\begin{fdfexample}
%block PAO.PolarizationScheme
Mg non-perturbative
%endblock PAO.PolarizationScheme
\end{fdfexample}
Please see the relevant section for a fuller explanation.
----- El 7 de Septiembre de 2022, a las 15:50, Rajesh Dutta
<rajesh.du...@frm2.tum.de> escribió:
| Dear Fanmiao,
| Many thanks for the information, I exactly needed thatinfo.
| BTW, I was playing with different PP format (.psf and .psml) to have a test on
| result. Mg.psml downloaded from pseudo dojo through some following error:
|
**********************************************************************************
| POLgen: Perturbative polarization orbital with L= 1
| POLgen: Polarization orbital for state 3s
| POLARIZATION: Iteration to find the polarization
| orbital has failed !!!!!!!!!
| sys::die: Program terminated
| Stopping Program from Node: 0
| Please try with a Rc no bigger than 2.1037069778585620 Bohr
| sys::die: Program terminated
| Stopping Program from Node: 0
|
**********************************************************************************
| I guess I can not modify the downloaded psml file with smaller Rc as suggested
| by the program.
| Is there any way to modify or any input that I can give inside the Siesta to
| fix this error?
| Thanks and best regards,
| Rajesh
| --
| 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/)
