[Wannier] info begin unit_cell_cart
giovanni.pizzi at epfl.ch
Wed Sep 10 19:01:13 CEST 2014
you just have to write the three components of the three lattice vectors
(you can specify them either in bohr or angstrom, see the Wannier
documentation for more info).
You will have already specified these values in the input to the
ab-initio code, so you just need to write the same values in the Wannier
If you are using Quantum ESPRESSO, in particular:
- if you use ibrav=0, you have the cell vector components explicitly
written in the input file
- if you use ibrav different from zero, the lattice components are
calculated by Quantum ESPRESSO (as explained here:
), and are written in any case in the output file (typically toward the
beginning), so you can copy the values from the Quantum ESPRESSO output.
On 09/10/2014 06:34 PM, Tommaso Francese wrote:
> Dear all W. users,
> i’m pretty newbie in the simulation world, and i like to understand better how the wannier90 simulation software works.
> The quite stupid question is:
> how can i properly define the <begin unit_cell_cart> flag? how can i extrapolate the unit cell vector values?
> Thanks in advance,
> Tommaso Francese,
> Univeristà Cà Foscari di Venezia
> Wannier mailing list
> Wannier at quantum-espresso.org
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