Pls this is not sufficient for me what I really need is how they got the following values for Si O atoms in their x-position y-position z-position O 3.0 14.8 1.2 O 7.2 6.8 1.0 O 2.0 6.0 4.7 O 6.5 14.0 4.8 O 4.0 11.2 7.9 O 9.0 3.2 8.0 O 3.9 4.8 9.1 O 8.6 12.8 9.1 O 3.2 1.2 5.5 O 7.8 9.3 5.5 O 2.0 10.0 2.0 O 6.5 2.0 2.0 Si 0.3 8.0 3.4 Si 5.0 0.0 3.4 Si 2.1 12.2 -0.0 Si 6.7 4.2 -0.0 Si 2.2 3.8 6.8 Si 7.0 11.8 6.8 Pls I would appreciate a more elaborate explanation.
Thanks Abdul ganiy Musari Dept Of Physics University of Ibadan Nigeria. On Sat, Jan 1, 2011 at 11:34 AM, Duy Le <ttduyle at gmail.com> wrote: > I believe that you can find detailed description here > http://www.quantum-espresso.org/input-syntax/INPUT_PW.html > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <abmus007 at gmail.com> wrote: > > Dear QE User, > > I need help concerning the atomic positions to compute the band structure > of > > materials am working on. Pls take Sio2 in the examples file as an > example. > > pls i need u to explain in details how the atomic positions of the > elements > > of sio2 are gotten so that I can apply the same method to get mine. Pls > I > > really need a detailed explanation > > Thanks and happy new year to all > > > > Abolore Abdulganiy > > Dept of physics > > University of ibadan, Nigeria > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110101/8df40829/attachment.htm
