1. Bands structure software used in our group
- The code of O.K. Anderson's group - Stuttgart TB-LMTO-47
utilized ASA (atomic sphere approximation)
Userguide - Wien2k - Full-potential LAPW code
(optics, structure optimization, molecular dynamics, x-ray structure factors,
LDA+U, x-ray emission and absorption spectra, electron energy loss spectra)
Userguide,
Search in the mailinglist:
- ELK - Full-potential LAPW code. Manual in pdf.
- The code of S. Savrasov for Windows (MINDLab)
or for Linux (LmtART)
(Plane waves, LMTO, optics, Fermi surface, phonons etc.) - Pseudo-potential code: PW-SCF
(Userguide,
Pseudopotential library, PP library for different codes, Forum search, Links on tutorials:
Link 1,
Link 2
)
(Input file description for pw.x,
pp.x)
- Pseudo-potential code: VASP
- JaSS: code to calculate exchange constants with the DFT.
2. DMFT related programs
3. Numerical Methods
4. Plotting programs
- Xmgrace - perfect program for plotting and analyzing data with the GUI interface;
- Gnuplot - for plotting and analyzing data with a command line interface (Manual);
- OpenDX - vizualization and numerical
analysis of the data
-
PowderCell - was designed for the refinement of crystal
structure. However, it's quite useful to get atomic positions in different
notations of the space group (highy recommended to Wien2k users, where
structure generator is very poor.)
- Programs just for plotting crystal: Diamond (Win, works under wine in Linux),
CaRIne (Win),
- Xcrysden (Linux, Win, Mac.) - works with input files of Wien2k, PW-SCF, LMTO (additional plug-in is needed). One of the advantages: it may save the structure in wien2k format. The deficiency - one cannot remove any atoms.
- Vesta (Linux, Win, works with input files )
5. Fortran
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