you could perform a small test job. In the test job, you could do two single point energy calculations: one with <font style="font-size: 14px;">absolute coordinates, the other with fractional coordinates. </font>For small system, the test would be finish in a minute. then you could compare the wall time reported by the output files.<br>
<br>vega<br><br><div class="gmail_quote">On Mon, Aug 17, 2009 at 5:36 PM, Neel Singh <span dir="ltr"><<a href="mailto:neelphysics@yahoo.in">neelphysics@yahoo.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
HI 2 all,<br><br>I have a doubt. Please help me, i will be very thankful to all of you. When we define our system in terms of atomic positions, we have four option like bohr, angstrom etc. I want to know weather the computational time will be less when we describe any crystal structure in option crystal (atomic positions {crystal}) as compared to angstrom/bohr(atomic positions {angstrom}) as the parameters nat (number of atoms) in &system will less in crystal option as compared to angstrom/bohr option.<br>
<br>Thanks <br><br>Neel Singh<br>University of Delhi,<br>India<br></td></tr></tbody></table><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
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