Hi every body; i have a question about the Partial density, why in the PDOS-Ssss-Aaaa, it is mentioned all the states s;p,d, f even with elements which does not contains these states.
example : Aluminium 13 (s and p states only) but in the ELMIREP.OUT there is s, p, d , f states, and when i plot the partial density, i obtain all the states.
thks
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elk should always output DOS with the s,p,d and f weights as long as you do not change the value of lmaxdos. (see manual)
There should also be some options to prevent elk from using higher angular momenta during the self consistent cycle (maybe through the change of the local orbitals in the species file? or lmax... option), but generally I would not temper with these parameters and rather check if the d and f weight is just neglectible.
best
Eike
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi every body; i have a question about the Partial density, why in the PDOS-Ssss-Aaaa, it is mentioned all the states s;p,d, f even with elements which does not contains these states.
example : Aluminium 13 (s and p states only) but in the ELMIREP.OUT there is s, p, d , f states, and when i plot the partial density, i obtain all the states.
thks
Hi,
elk should always output DOS with the s,p,d and f weights as long as you do not change the value of lmaxdos. (see manual)
There should also be some options to prevent elk from using higher angular momenta during the self consistent cycle (maybe through the change of the local orbitals in the species file? or lmax... option), but generally I would not temper with these parameters and rather check if the d and f weight is just neglectible.
best
Eike
Hi;
Thanks for the answer, it works very well (lmaxods)
best
M Eike Give me an good example of elk.in to calculate the partial density