[Pw_forum] tpiba for kpoint

. somayeh fotoohi -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121117/bdbca2d5/attachment.html

[Pw_forum] tpiba for kpoint

On Nov 17, 2012, at 9:58 , somayeh fotohi wrote: > I dont know a in 2pi/a is bohr or angstrom? it doesn't matter. In units of 2pi/a, k-points are adimensional. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-55

[Pw_forum] point double group error - rhombohedral cell

It is a problem of your input CELL_PARAMETERS. The routine that recognizes the point group needs a few more digits in sqrt(3)/3 and sqrt(3)/6. The following CELL_PARAMETERS seem to work. 0.288675134 0.50 2.3175183 0.288675134 -0.50 2.3175183 -0.577350268 0.00 2.3175183 H

[Pw_forum] RE : Problem with pp.x and lsign option

Thanks Paolo, I saw this instruction in the error message but did not manage to make it work. Now it is clear I will try your suggestion at once. cyrille Cyrille Barreteau phone : +33 (0)1 69 08

[Pw_forum] Phonon dispersion grid

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[Pw_forum] point double group error - rhombohedral cell

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