Dear Topsakal, Thank you for your answer.
Best regards, Changning On Thu, Jul 15, 2010 at 2:10 PM, Mehmet Topsakal < [email protected]> wrote: > 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 > > -- Changning Niu Address: Mailbox 158, University of Science and Technology Beijing Postcode: 100083 Phone: 86-18901263077 Email: [email protected]
