<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span>Dear Users,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>I have some general questions about the code:</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>1- For preparing the input file, if you introduce a symmetry in your input's structure, only original particles</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style:
normal;"> should be defined in the input file. Is it right? If you paste all coordination with a "ibrav" that introduces</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> some symmetric operators, the code print out some errors with the message of " atomic position overlap"</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> or something similar. All coordination, here, is defined the position of original particles and the particles</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style:
normal;"> that the code may produce with the symmetry operators.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">2- Suppose that I have a structure with many symmetry operators (structures such as pure metals with 96</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> symmetry operators). If I want to construct a supercell, I have two possibilities. One, a supercell with low </div><div style="color: rgb(0, 0, 0); font-size:
16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> symmetry, and the other with high symmetry. It is clear that the number of particles in high symmetry supercell</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> should be less than the other. How about their final energy? Should they be different? My question is about</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> algorithm of the code. Does the code fill firstly the supercell with symmetry operators, and consider those</div><div style="color: rgb(0, 0, 0);
font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"> positions <span style="background-color: transparent;">for energy calculations or not? </span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span style="background-color: transparent;"> I will post my another general questions later. </span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span style="background-color: transparent;"><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue',
Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div> Very thanks, and With the Best Regards</div><div><br><br></div><div> Reza Behjatmanesh-Ardakani<br> Associate Professor of Physical Chemistry<br> Address:<br> Department of Chemistry,<br> School of Science,<br> Payame Noor University (PNU),<br> Ardakan,<br> Yazd,<br> Iran.<br> E-mails: <br> 1- reza_b_m_a@yahoo.com (preferred),<br> 2- behjatmanesh@pnu.ac.ir, <br> 3- reza.b.m.a@gmail.com.</div></div></body></html>