Nidhi, You can do it in 2 ways: one of them is setting LatticeConstant to 1.0 Ang and then setting lattice vectors as
%block LatticeVectors a 0.0 0.0 0.0 a 0.0 0.0 0.0 c %endblock LatticeVectors where a and c are vector moduli, or setting LatticeConstant to the value of a and then setting lattice vectors as %block LatticeVectors 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 c/a %endblock LatticeVectors Try this page for lattice coordinates for your particular structure: http://cst-www.nrl.navy.mil/ It has many crystal structures, which come in extremely handy. Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Subhra Kulshrestha > Hi to all, > > Will any body please guide me how to define > %block LatticeVectors > ? ? ? > ? ? ? > ? ? ? > %endblock LatticeVectors > for primitive tetragonal structure (P4/mmm), as I have defined one atom at > 0,0,0 and other at 1/2,1/2,1/2. > > Thanks and regards, > Nidhi > > Giacomo Giorgi <[EMAIL PROTECTED]> wrote: Hi Nidhi, > you can find most of the info you need at the Bilbao > crystallographic server website > > http://www.cryst.ehu.es/ > > and also at the WWW-mincryst website > > http://database.iem.ac.ru/mincryst/ > > Best, > Giacomo > > On Tue, 8 Apr 2008, Nidhi Sharma wrote: > >> Hi to all, >> >> Will anybody please guide me how to define "LatticeConstant, %block >> LatticeVectors, %block AtomicCoordinatesAndAtomicSpecies, %block >> BandLines" for Body centred tetragonal structure. >> >> Thanks in advance. >> Nidhi >> >> >> --------------------------------- >> From Chandigarh to Chennai - find friends all over India. Click here. > > -- > * * * * * * * * * * * * * * * * * * * * * * * * * > * Giacomo Giorgi * > * Ph.D. * > * Dipartimento di Chimica e Istituto di * > * Scienze e Tecnologie Molecolari ISTM-CNR * > * Universita' degli Studi di Perugia * > * Via Elce di Sotto 8 06123 Perugia Italia * > * Tel: +39 075-5855618 Fax: +39 075-5855606 * > * E-mail: giac_at_thch.unipg.it * > * * * * * * * * * * * * * * * * * * * * * * * * * > > > > > > > "Oltre le illusioni di Timbuctu' > e le gambe lunghe di Babalu' c'era questa strada... > Questa strada zitta che vola via come una farfalla, > una nostalgia, nostalgia al gusto di curacao... > Forse un giorno meglio mi spieghero'..." > > (Paolo Conte, "Hemingway") > > > > Subhra Kulshrestha > Project Fellow (UGC), Condensed MatterTheory Group > School of Studies in Physics > Jiwaji University, GWALIOR - 474011 (M.P.), INDIA > > > > between 0000-00-00 and 9999-99-99 <!--10--><hr size=1></hr> From > Chandigarh to Chennai - find friends all over India. <a > href="http://in.rd.yahoo.com/tagline_groups_10/*http://in.promos.yahoo.com/groups/citygroups/";> > Click here.</a> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
