Re: [SIESTA-L] (problems with polarization orbital when using Mg.psml)
Dear Alberto, Many thanks for the guidance. I was looking for that section (%block PAO.PolarizationScheme) in the manual v. 4.1-b4 but couldn't find any. However, I entered as you wrote and it worked, but it goes only for one CG steps and ends. Then I tried with "PAO.oldstylepolorbs to be false and it also worked but with all given CG steps (for example in my case it was 20). Here is the difference in the result output file: 1st CASE: Using %block PAO.PolarizationScheme Mg non-perturbative %endblock PAO.PolarizationScheme > it only make non-perturbative polarization for Mg but not for O as obviously. 2nd CASE: , using PAO.OldStylePolOrbs F -> it makes perturbative polarization orbitals for both Mg and O. In both case Cut-off radius for the neutral-atom potential was 8.935841 For the 2nd case I found this line "cgvc: WARNING: CG file not found" before starting the next CG move. For the 1st case it was "iocg: Reading CG continuation file" and there was another line "cgvc: No target stress found, assuming hydrostatic MD.TargetPressure." before writing the band energy which was absent for 2nd case. Why the 1st case ends after one CG move? BTW, there was difference in LUMO band structure and also Fermi energy about 0.02 eV. So, use of "PAO.OldStylePolOrbs F" would be ok? Best regards, Rajesh P.S: I had another question to all of you. For example MgO where we have Mg(2+) and (o2-) state. Should I generate pseudopotential with these oxidation state (Mg- 1s2 2s2 2p6 and O - 1s2 2s2 2p6) or should I generate as neutral atom (Mg- 1s2 2s2 2p6 3s2 and O - 1s2 2s2 2p4)? It has to be neutral atom for PP generation always? -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] (problems with polarization orbital when using Mg.psml)
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
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/)
