LMTO database: documentation

The LMTO database holds LDA+DMFT results computed with the LmtART (full-potential LMTO) code combined with DMFT. Every compound is a directory in /home/mbase/database/. The site reads its files directly, so a compound appears in the table as soon as its directory is copied in.

Result pages

All plots are interactive: drag to zoom, double-click to reset, click legend entries to hide curves, type exact limits into the min/max boxes, and use Download CSV or the camera icon to save the data or a PNG. The address bar keeps the current selection, so a link reproduces the same view.

Column	What is shown	Files read
DOS	Total density of states, and the partial DOS of every atom sort and orbital (s, p, d, f). Equivalent atoms of the same sort are summed; empty channels are left out.	`output/dos.out` (energy, total, then one column per atom and l); the `.ini` file for the atom-to-sort map `iS(:)` and the sort names
Σ	DMFT self-energy, real and imaginary parts, per component; Σ_∞ and E_dc from the header.	`sig.inp`
CGF	Correlated (local) Green's function.	`output/gf.out`
Δ	Hybridization function.	`output/Delta.out`
OPT	Optical conductivity.	`optics/optics.dat`
A(k,ω)	Momentum-resolved spectral function along the k-path, as an interactive colour map (adjustable intensity cap, log scale, colour scale); click a k-point to see A(ω) there.	`output/akw/Akw.dat` with k-path labels from `PARAMS.akw`; otherwise the image `<Compound>-akw.png`

Input files

ini: Control parameters for the LDA run (see the LmtART manual). Named <compound>.ini in lower case (suffixes after _ dropped, e.g. Ce_alpha/ce.ini); otherwise the first *.ini in the directory is used.
str: Structural parameters for the LDA run (see the LmtART manual).
scs: Self-consistent electronic charge, compatible with the LmtART LDA calculation.
params: LDA+DMFT control parameters that can be changed during the run (params.dat).
sparams: LDA+DMFT control parameters that cannot be changed during the run (sparams.dat).
sig: DMFT self-consistent self-energy (sig.inp).
Sig: Mesh (or a good starting guess) for the pseudoparticle self-energy (Sigma.000); needed only for the OCA/NCA impurity solvers.
files: Listing of all input and output files of the calculation.
make: Opens the input-file generator pre-filled from this compound.

Adding a compound

Copy the calculation into /home/mbase/database/<Compound>/ with the input files at the top level and the results in output/.
For the A(k,ω) map, keep output/akw/Akw.dat and PARAMS.akw.
Reload the LMTO table. Nothing needs to be restarted.