W2K database: documentation
The W2K database holds DFT + embedded DMFT results computed with Wien2K and the eDMFT code. Every compound is a
directory in /home/mbase/dmft_w2k/dmft_w2k_database/, and its results are read from the
output/ subdirectory. The site reads these files directly, so a compound appears in the
table as soon as its directory is copied in, and each column links to a plot as
soon as the files it needs are present.
Wien2K names its files after the case, which can differ from the directory name (for example
K122.* in KFe2As2/). The case name is taken from the *.indmfl file in
output/.
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. Data on the imaginary (Matsubara) axis is detected automatically and labelled as such.
| Column | What is shown | Files read (in output/) |
|---|---|---|
| LDA DOS | DFT density of states: total and every projection listed in case.int
(per atom and orbital, e.g. Ni1 dz2). |
case.dos1ev, case.dos2ev, … (columns, left to right, follow the rows of
case.int); case.int; case.struct for atom names |
| LDA OPT | DFT optical conductivity Re σxx,yy,zz and absorption. | case.absorp (column names from the # Energy [eV] … header) |
| BANDS | DFT band structure along the k-path. When the file carries orbital character, a fat bands option appears. | case.bands.agr (xmgrace; ticks and labels from its header) or
case.spaghetti_ene + case.klist_band; if only case.spaghetti_ps exists it
is shown as an image. .gz files are read too. |
| DMFT DOS | DMFT density of states: total and the correlated projections
(a= … L= … in the header), per correlated atom. |
case.cdos, case.struct, case.indmfl |
| Σ | DMFT self-energy, real and imaginary parts, one curve per independent component. Components
are named from case.indmfl (atom + orbital, e.g. Fe t2g); Σ∞ and
Edc from the header are listed. |
sig.inp (# s_oo= […], # Edc= […], then ω, Re Σ1,
Im Σ1, Re Σ2, …); case.indmfl, case.struct for labels |
| G | Local Green's function of each correlated block (cix), real and imaginary parts. | case.gc1, case.gc2, … (one per cix; iteration copies such as
case.gc1.43.1 are ignored) |
| Δ | Hybridization function of each correlated block. | case.dlt1, case.dlt2, … |
| OPT | DMFT optical conductivity, one curve per computed direction. Directions are named from
the alphaV matrices in dmftopt.in (σxx, (xx+yy)/2, …); without that file the
curves are called “column 1, 2, …”. | optics/optics.dat, optics/dmftopt.in |
| PROB | Valence histogram of each impurity: the probability of finding N electrons on the correlated ion, and the probability of every atomic superstate. ⟨N⟩ is listed. | imp.0/Probability.dat, imp.1/…; N of each superstate from
imp.N/actqmc.cix |
| A(k,ω) | DMFT spectral function along the k-path (pre-rendered image). | akw.png |
Input files and references
struct- Wien2K structure file (
case.struct): lattice, atoms and their multiplicities. Needed for DMFT DOS, Σ, Δ and PROB labels. indmfl- eDMFT file defining the correlated atoms and orbitals, the local rotations and the
independent self-energy components (
case.indmfl). indmfi- eDMFT file mapping correlated blocks to impurity problems (
case.indmfi). params- eDMFT run parameters (
params.dat): impurity solver, Coulomb U and J, double counting, etc. Needed to repeat the calculation. - files
- Listing of all input and output files of the calculation.
- reference / struct ref
<compound>.ref.htmland<compound>_ext_ref.htmlin the compound directory (not inoutput/).
Adding a compound
- Copy the calculation directory into
/home/mbase/dmft_w2k/dmft_w2k_database/<Compound>/, with the results inoutput/. - Make sure at least
case.struct,case.indmfl,sig.inpandcase.cdosare present; add the other files from the table above for the other columns. - Optionally add
<Compound>.ref.htmlwith the list of references. - Reload the W2K table. Nothing needs to be restarted.
Users can also send finished calculations through Downloads → Submit a calculation; an administrator reviews them and copies them into the database.