<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Dear Stefano,</div>Yes! I used a fcc unit cell. It should have a factor 4. Thank you!!!<div class="">But can you explain why there is a 4 times relation between fcc and sc?</div><div class="">I don’t really understand why it happens.</div><div class=""><br class=""></div><div class="">best</div><div class="">xiao<br class=""><div><blockquote type="cite" class=""><div class="">On 20 Apr 2015, at 22:09, stefano de gironcoli <<a href="mailto:degironc@sissa.it" class="">degironc@sissa.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="moz-cite-prefix" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">Dear Xiao,<br class=""> are you using the fcc unit cell (1 atom/cell) or the SC one (4 atoms/cell) ?<br class=""> that would make a factor of 4 in your bulk modulus.<br class="">stefano<br class=""><br class="">On 20/04/2015 21:34, 杨潇 wrote:<br class=""></div><blockquote cite="mid:BAY167-W42F649013C36A7693F22A6F8E00@phx.gbl" type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);" class=""><div dir="ltr" class=""><span style="color: rgb(68, 68, 68); font-family: 微软雅黑; line-height: 22.7199993133545px; background-color: rgb(255, 255, 255);" class="">Dear All,</span><div class=""><font color="#444444" face="微软雅黑" class=""><span style="line-height: 22.7199993133545px;" class=""><br class=""></span></font></div><div class=""><font color="#444444" face="微软雅黑" class=""><span style="line-height: 22.7199993133545px;" class=""><i class=""><b class="">Sorry for my mistake of previous email! It should be Ry I used.</b></i><br class=""></span></font><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><br style="line-height: 22.7199993133545px;" class=""></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class="">As I am using the ev.x to fitting EOS on Pd. I got the wrong bulk modulus. Here is my procedure. Please help me check what’s wrong with my fitting? </div><div style="line-height: 22.7199993133545px; font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><span style="color: rgb(68, 68, 68);" class="">input data in Å and<span class="Apple-converted-space"> </span></span><font color="#d24726" class="">Ry</font><font color="#444444" class="">.</font></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><br style="line-height: 22.7199993133545px;" class=""></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">3.7351 -1.455513098</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">3.8129 -1.5041846</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">3.8907 -1.527184909</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">3.9685 -1.530334715</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">4.0463 -1.51819883</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">4.1241 -1.4945274</span></font></div></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><br style="line-height: 22.7199993133545px;" class=""></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""> Lattice parameter or Volume are in (au, Ang) > Ang</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""> <span class="Apple-converted-space"> </span>Assuming Angstrom</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""> <span class="Apple-converted-space"> </span>Enter type of bravais lattice (fcc, bcc, sc, noncubic) > fcc</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""> <span class="Apple-converted-space"> </span>Enter type of equation of state :</span></font></div><div style="line-height: 22.7199993133545px;" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""> <span class="Apple-converted-space"> </span>1=birch1, 2=birch2, 3=keane, 4=murnaghan > 2</span></font></div></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class="">then I get the output file like below:</span></font></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""><br style="line-height: 17.0400009155273px;" class=""></span></font></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);" class=""><font face="Menlo" size="1" style="line-height: normal;" class=""><span style="line-height: 17.0400009155273px; font-size: 11px;" class=""><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class=""># equation of state: birch 3rd order. chisq = 0.3034D-10</font></div><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class=""># a0 = 7.4514 a.u., k0 = 6726 kbar, dk0 = 5.51 d2k0 = -0.001 emin = -1.53118</font></div><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class=""># a0 = 3.94309 Ang, </font><font color="#E32400" style="line-height: normal;" class="">k0 = 672.7 GPa</font><font color="#5330E1" style="line-height: normal;" class="">, V0 = 103.430 (a.u.)^3, V0 = 15.327 A^3 </font></div><div style="line-height: 17.0400009155273px;" class=""><br style="line-height: 17.0400009155273px;" class=""></div><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class="">#########################################################################</font></div><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class=""># Lat.Par E_calc E_fit E_diff Pressure Enthalpy</font></div><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class=""># Ang Ry Ry Ry GPa Ry</font></div><div style="line-height: 17.0400009155273px;" class=""><font color="#5330E1" style="line-height: normal;" class="">#########################################################################</font></div><div style="line-height: 17.0400009155273px;" class=""> <span class="Apple-converted-space"> </span>3.73510 -1.45551 -1.45551 0.00000 170.75 -0.43510</div><div style="line-height: 17.0400009155273px;" class=""> <span class="Apple-converted-space"> </span>3.81290 -1.50418 -1.50418 -0.00000 89.34 -0.93621</div><div style="line-height: 17.0400009155273px;" class=""> <span class="Apple-converted-space"> </span>3.89070 -1.52718 -1.52719 0.00001 30.14 -1.32358</div><div style="line-height: 17.0400009155273px;" class=""> <span class="Apple-converted-space"> </span>3.96850 -1.53033 -1.53033 -0.00001 -12.29 -1.61843</div><div style="line-height: 17.0400009155273px;" class=""> <span class="Apple-converted-space"> </span>4.04630 -1.51820 -1.51820 0.00001 -42.10 -1.83804</div><div style="line-height: 17.0400009155273px;" class=""> <span class="Apple-converted-space"> </span>4.12410 -1.49453 -1.49453 -0.00000 -62.42 -1.99662</div><div style="line-height: 17.0400009155273px;" class=""><font color="#5E34FF" style="line-height: normal;" class="">~ </font></div><div style="line-height: 17.0400009155273px;" class="">The k0 here is 672.7GPa, it should be 180GPa more or less. And I fitted same data with another software, it gives me 167GPa.</div><div style="line-height: 17.0400009155273px;" class=""><br style="line-height: 17.0400009155273px;" class=""></div><div style="line-height: 17.0400009155273px;" class="">So Please Help Me What’s Wrong With My Fitting?</div><div style="line-height: 17.0400009155273px;" class=""><br style="line-height: 17.0400009155273px;" class=""></div><div style="line-height: 17.0400009155273px;" class="">Thank you!!!</div><div style="line-height: 17.0400009155273px;" class=""><br style="line-height: 17.0400009155273px;" class=""></div><div style="line-height: 17.0400009155273px;" class="">best</div><div style="line-height: 17.0400009155273px;" class="">xiao</div></span></font></div></div></div><br class=""><fieldset class="mimeAttachmentHeader"></fieldset><br class=""><pre wrap="" class="">_______________________________________________
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