The ABINIT Users Mailing List ( CLOSED )

["Anindya Roy" <royanin@gmail.com>]

Hi all,

I'm having a little trouble to interpret the basic definition of
'rprim' as stated in documentation of version 5.5.4 (and similar
ones): rprim is defined to be  "...in columnwise entry, the three
dimensionless primitive translations in real space."

Later the example given for hexagonal lattice:

"rprim  0.86602540378  0.5  0.0
      -0.86602540378  0.5  0.0
       0.0            0.0  1.0

that can be avoided thanks to angdeg:

angdeg 90 90 120
"

It looks to me that new basis vectors are in row wise entry, rather
than column wise.

So if we assume that the new vector R_1 is [rprim(11)\hat{x} +
rprim(12) \hat{y} + rprim(13) \hat{z}] , then it's internally
consistent how xred and xcart are converted among themselves. Am I
missing something obvious? Your thought will be greatly appreciated.

Thanks,
Anindya Roy
Graduate student
Rutgers University, USA