<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div apple-content-edited="true"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I copied the wrong file into the original email. In the 2x2 unit cell case the atoms started out in the following positions.</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">ATOMIC_POSITIONS crystal </div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">C <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.0</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; color: rgb(28, 0, 207); "><span style="color: #000000">C </span>0.1666666666666667<span style="color: #000000"> </span>0.3333333333333333<span style="color: #000000"> </span>0.0</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">C <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.0</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; color: rgb(28, 0, 207); "><span style="color: #000000">C </span>0.1666666666666667<span style="color: #000000"> </span>0.8333333333333333<span style="color: #000000"> </span>0.0</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">C <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.0</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; color: rgb(28, 0, 207); "><span style="color: #000000">C </span>0.6666666666666667<span style="color: #000000"> </span>0.3333333333333333<span style="color: #000000"> </span>0.0</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">C <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.0</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; color: rgb(28, 0, 207); "><span style="color: #000000">C </span>0.6666666666666667<span style="color: #000000"> </span>0.8333333333333333<span style="color: #000000"> </span>0.0</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">F <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.05</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">F <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.05</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">F <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.0</span> <span style="color: #1c00cf">0.05</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; ">F <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.5</span> <span style="color: #1c00cf">0.05</span></div><div><font class="Apple-style-span" color="#1C00CF" face="Monaco" size="2"><span class="Apple-style-span" style="font-size: 10px;"><br></span></font></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br><div><div>On Mar 17, 2010, at 1:25 PM, Duy Le wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Not really sure if I understand your question. However, there seems to<br>be an incorrectness.<br>Simple logic:<br>1F, 2 C in a "1x1" supercell<br>4F, 8 C in a "2x2" supercell<br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br><br>"Men don't need hand to do things"<br><br><br><br></div></blockquote></div><br></body></html>