Dear Users, I have some general questions about the code: 1- For preparing the input file, if you introduce a symmetry in your input's structure, only original particles ? ? should be defined in the input file. Is it right? If you paste all coordination with a "ibrav" that introduces ? ? some symmetric operators, the code print out some errors with the message of " atomic position overlap" ? ?or something similar. All coordination, here, is defined the position of original particles and the particles ? ?that the code may produce with the symmetry operators.
2- Suppose that I have a structure with many symmetry operators (structures such as pure metals with 96 ? ? symmetry operators). If I want to construct a supercell, I have two possibilities. One, a supercell with low? ? ? symmetry, and the other with high symmetry. It is clear that the number of particles in high symmetry supercell ? ? should be less than the other. How about their final energy? Should they be different? My question is about ? ? algorithm of the code. Does the code fill firstly the supercell with symmetry operators, and consider those ? ? positions?for energy calculations or not?? ? ? I will post my another general questions later.? ? ?Very thanks, and With the Best Regards ? Reza Behjatmanesh-Ardakani ? ?Associate Professor of Physical Chemistry ? ?Address: ? ?Department of Chemistry, ? ?School of Science, ? ?Payame Noor University (PNU), ? ?Ardakan, ? ?Yazd, ? ?Iran. ? ?E-mails: ? ? ?1- reza_b_m_a at yahoo.com (preferred), ? ? ?2- behjatmanesh at pnu.ac.ir, ? ? ?3- reza.b.m.a at gmail.com. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131211/e777cd21/attachment.html
