[Pw_forum] (no subject)
reza_b_m_a at yahoo.com
Wed Dec 11 16:12:44 CET 2013
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
Associate Professor of Physical Chemistry
Department of Chemistry,
School of Science,
Payame Noor University (PNU),
1- reza_b_m_a at yahoo.com (preferred),
2- behjatmanesh at pnu.ac.ir,
3- reza.b.m.a at gmail.com.
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