Dear Changning, The length of lattice vectors in *.XV files are given in atomic units (Bohr).
The lattice vector lengths in .STRUCT_OUT are multiplied by 1.889726877 in corresponding *.XV files. Regards, On Thu, Jul 15, 2010 at 7:58 AM, 牛长宁 <[email protected]> wrote: > Hi All, > > SIESTA stores lattice vectors and atomic coordinates in both > *SystemLabel*.STRUCT_OUT > and *SystemLabel*.XV. In *SystemLabel*.STRUCT_OUT, the lattice vectors are > in Ang and atomic positions in fractional coordinates. In *SystemLabel*.XV > file the values are different. > > What is the unit of lattice vectors and atomic positions in *SystemLabel* > .XV? > > Thanks. > > -- > Changning Niu > Address: Mailbox 158, University of Science and Technology Beijing > Postcode: 100083 > Phone: 86-18901263077 > Email: [email protected] > -- /------------------------------------------------------------------\ Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/Türkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr
