[Re:03] strange relativistic (sra, srals) DOS

Posted on : January 11, 2022 (Tue) 21:43:08

by Hitoshi GOMI

Hello Rafal Topolnicki,

> all calculation parameters should be consistent across all calculations (go, dos, spc)
> while you suggest having different values of ewidth for go (0.6) and dos (0.8).

Basically, the same parameters should be used for go and dos calculations.
However, ewidth can be changed.
The ewidth for the go calculation needs to be chosen carefully to make the calculation converge.
On the other hand, the dos calculation just reads the result of the go calculation, so you are free to specify the range you want to plot.
In the default settings, you can specify the ewidth of 4/3 of the go calculation for the dos calculation to see the bottom of the band in the go calculation.
Please confirm "complex energy mesh" in the output from each calculation.



> why do we see no peak when summing up contributions from individual atoms? Both atom-wise and total-dos should describe the same electronic structure.

It is not surprising that PDOS and TDOS do not match.
Because PDOS does not include the interstitial region, while TDOS does.



> I would also like to study my system under high pressure.

In general, as the volume decreases, the bandwidth increases.
Therefore, if you want to calculate high pressure, you need to increase the ewidth.
When calculating high pressures, I recommend changing the lattice parameters little by little and see how it goes.



P.S.
If you don't deal with lanthanides or actinides, I feel it is better to use xml=2. I'm not sure because I don't deal with atoms with large atomic numbers...

Hitoshi GOMI