[Pw_forum] How to plot the 2D-charge density for a triclinic or monoclinic box

[Tone Kokalj]

On Sun, 2008-09-14 at 20:30 +0800, Hongsheng Zhao wrote:
> Due to the pp.x program require that all of the three span vectors
> must be orthogonal to each other, ...

Not if you specify output_format = 5. In this case the whole unit cell
will be used and corresponding 3D XSF file constructed (even for
triclinic lattice). You may try to use PWgui, it provides some
guidelines: select "XCRYSDEN's XSF format (whole unit cell)".

Regards, Tone
-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)