4432e687be
A wrapper interface between Siesta and wannier90 (version 3.1.0) has
been implemented, so that wannier90 can be called from Siesta
on-the-fly. This presents several advantages:
* No need to prepare two different input files.
* No need to run wannier90 in pre-processing mode.
* We can use the basis set of Siesta (numerical atomic orbitals) as
the initial guess for the projections.
* Wannierization of different manifolds can be done in the same run
of Siesta.
* The unitary matrices connecting the Bloch and the Wannier
representations are available within Siesta. This opens up
new functionality.
* The coefficients of the Wannier functions in the basis of the
atomic orbitals of the supercell in Siesta are written in a file
with WANNX extension. The Wannier functions can
be plotted using 'denchar', following the same method as
for the wave functions.
The old code supporting the use of Wannier90 as a pre- and
post-processing tool has been retained.
(Javier Junquera, Alberto Garcia, Yann Pouillon, Nick Papior)
[The commit history has been squashed, but retained elsewhere.]
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| .. | ||
| Carbon_Nanoscroll | ||
| Carbon_Nanotube_C50 | ||
| Fe | ||
| Gates | ||
| H2O | ||
| H2O_Zmatrix | ||
| IrO2_DFTU_SO | ||
| LUA_Si111 | ||
| MgO | ||
| N_chain_COOP | ||
| Partial_atom | ||
| Pd_Ice | ||
| Pseudopotential_Generation | ||
| SOC_OffSite | ||
| STM | ||
| SiH | ||
| Si_Optical | ||
| Si_nanowire | ||
| TDDFT_Ge | ||
| TranSiesta-TBTrans | ||
| Wannierization | ||
| README | ||
README
This directory provides examples of different, realistic, systems to showcase what can be done and achieved with SIESTA. To run each of the examples, head into the corresponding folder and execute SIESTA as usual: /PATH/TO/SIESTA/siesta < input.fdf > output.out Some examples might need additional steps, for example STM requires the usage of denchar and stm utilities. See the corresponding READMEs, if available. Finally, under Pseudopotential_Generation you will find pseudopotential generation input files. You don't need to generate your pseudos to run these examples, but it is very advisable to know how to generate and test pseudopotentials. See the Pseudo directory at the top level.