Hi every body<br>I read all discussion about 'super cell' generation, But i can't understand.<br>In 2009 there is a discussion about supercell generation and any body refferd to PHON code, But i could'nt install PHON.<br>
Is there any why to determine the parameters?<br>for example could you explain this part of a SCF calculation for Pt-H2-Pt chain.<br> ibrav=8, <br> celldm(1)=18.0,------>This<br> celldm(2)=1.0,--------->This<br>
celldm(3)=2.21412992, -----> This<br> ...<br>ATOMIC_POSITIONS {angstrom}<br>Pt 0.000 0.000 0.000----->and this<br>Pt 0.000 0.000 2.410----->and this<br>Pt 0.000 0.000 4.820----->and this<br>
Pt 0.000 0.000 7.230----->and this<br>H 0.000 0.000 8.900----->and this<br>H 0.000 0.000 9.780----->and this<br>Pt 0.000 0.000 11.450----->and this<br>Pt 0.000 0.000 13.860----->and this<br>
Pt 0.000 0.000 16.270----->and this<br>Pt 0.000 0.000 18.680----->and this<br>suppose we want to change (Pt--->Cu) how can i get new parameters?<br>Thanks so much for your answers<br>Mohsen Modarsei<br>
M.Sc student of solid state physics\<br>Ferdowsi University of Mashhad <br>