Compilation Slater DB failed cases

[gabrielasd]

This is to keep record of the cases that failed during compilation of the Slater database so that we can fix them latter on.

FIXME:

• [ ] Compilation of the neutral species of Md, No and Lr failed because our MULTIPLICITIES table only gets up to atomic number 100 (Fm)
• [ ] For $Cs^{+1}$ the run script crashed with the error message: ValueError: Both Anion & Cation Slater File for element Cs does not exist. However, the is a raw file for this species in the file slater_atom.tar.xz (cation/cs.cat).
• [ ] The anions (charge $-1$) of V, Zr, Nb, Rh and Ag also failed. The error messages look like this one for Vanadium: ValueError: Multiplicity 7 is not available for V with charge -1 The problem is a mismatch between the input multiplicity value and the one computed inside the run script. The input mult value comes from the MULTIPLICITIES dict, the internal value in the script is evaluate here

[PaulWAyers]

I sent the data for the multiplicities on the other issue. Anions we do not have, however.

[Aditish51]

Hi @PaulWAyers @gabrielasd in the multiplicities.csv file the first row corresponds to charges but why the charges are exceeding beyong +8 are we taking an ideal case.I am sorry if I am not correct.

[gabrielasd]

Hi @Aditish51 this table contains the multiplicities for atomic species up to Fm (Z=100) and, for example, for atoms beyond Fluorine one may want to have the multiplicity of highly charged species (even though such species may not exist in any natural compound). The origin of the table is from NIST atomic spectral data (see for example here the ionization spectrum for Fe)

[Aditish51]

@gabrielasd from the above list of errors the solutions i can think of could be: 1) If the multiplicities data is limited upto atomic no. 100 and there is no data for elements after Z=100 then either we can add multiplicities which can be predictive similar to the atoms beyond flourine for higher oxidation states.

2) And for the second case of Cs cation with +1 if it is not able to detect the file then we can shift the data to a new file then try to compile it again.

For other cases the solution may not be same so i need ti research more into it but I think if we better migrate the whole data to the database then these errors can minimize to a greater extent

Looking for your feedback for the above. Thank you