[Wannier] info begin unit_cell_cart

Giovanni Pizzi giovanni.pizzi at epfl.ch
Wed Sep 10 19:01:13 CEST 2014

Dear Tommaso,
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 
input file.

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
> _______________________________________________
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> Wannier at quantum-espresso.org
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Giovanni Pizzi
Post-doctoral Research Scientist
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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