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<body class='hmmessage'><div dir='ltr'><span style="color: rgb(68, 68, 68); font-family: 微软雅黑; line-height: 22.7199993133545px; background-color: rgb(255, 255, 255);">Dear All,</span><div><font color="#444444" face="微软雅黑"><span style="line-height: 22.7199993133545px;"><br></span></font></div><div><font color="#444444" face="微软雅黑"><span style="line-height: 22.7199993133545px;"><i><b>Sorry for my mistake of previous email! It should be Ry I used.</b></i><br></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);"><br style="line-height: 22.7199993133545px;"></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);">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);"><span style="color: rgb(68, 68, 68);">input data in Å and </span><font color="#d24726">Ry</font><font color="#444444">.</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);"><br style="line-height: 22.7199993133545px;"></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);"><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">3.7351 -1.455513098</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">3.8129 -1.5041846</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">3.8907 -1.527184909</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">3.9685 -1.530334715</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">4.0463 -1.51819883</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">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);"><br style="line-height: 22.7199993133545px;"></div><div style="line-height: 22.7199993133545px; color: rgb(68, 68, 68); font-family: 微软雅黑; background-color: rgb(255, 255, 255);"><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"> Lattice parameter or Volume are in (au, Ang) > Ang</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"> Assuming Angstrom</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"> Enter type of bravais lattice (fcc, bcc, sc, noncubic) > fcc</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"> Enter type of equation of state :</span></font></div><div style="line-height: 22.7199993133545px;"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"> 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);"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;">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);"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"><br style="line-height: 17.0400009155273px;"></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);"><font face="Menlo" size="1" style="line-height: normal;"><span style="line-height: 17.0400009155273px; font-size: 11px;"><div style="line-height: 17.0400009155273px;"><font color="#5330E1" style="line-height: normal;"># equation of state: birch 3rd order. chisq = 0.3034D-10</font></div><div style="line-height: 17.0400009155273px;"><font color="#5330E1" style="line-height: normal;"># 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;"><font color="#5330E1" style="line-height: normal;"># a0 = 3.94309 Ang, </font><font color="#E32400" style="line-height: normal;">k0 = 672.7 GPa</font><font color="#5330E1" style="line-height: normal;">, V0 = 103.430 (a.u.)^3, V0 = 15.327 A^3 </font></div><div style="line-height: 17.0400009155273px;"><br style="line-height: 17.0400009155273px;"></div><div style="line-height: 17.0400009155273px;"><font color="#5330E1" style="line-height: normal;">#########################################################################</font></div><div style="line-height: 17.0400009155273px;"><font color="#5330E1" style="line-height: normal;"># Lat.Par E_calc E_fit E_diff Pressure Enthalpy</font></div><div style="line-height: 17.0400009155273px;"><font color="#5330E1" style="line-height: normal;"># Ang Ry Ry Ry GPa Ry</font></div><div style="line-height: 17.0400009155273px;"><font color="#5330E1" style="line-height: normal;">#########################################################################</font></div><div style="line-height: 17.0400009155273px;"> 3.73510 -1.45551 -1.45551 0.00000 170.75 -0.43510</div><div style="line-height: 17.0400009155273px;"> 3.81290 -1.50418 -1.50418 -0.00000 89.34 -0.93621</div><div style="line-height: 17.0400009155273px;"> 3.89070 -1.52718 -1.52719 0.00001 30.14 -1.32358</div><div style="line-height: 17.0400009155273px;"> 3.96850 -1.53033 -1.53033 -0.00001 -12.29 -1.61843</div><div style="line-height: 17.0400009155273px;"> 4.04630 -1.51820 -1.51820 0.00001 -42.10 -1.83804</div><div style="line-height: 17.0400009155273px;"> 4.12410 -1.49453 -1.49453 -0.00000 -62.42 -1.99662</div><div style="line-height: 17.0400009155273px;"><font color="#5E34FF" style="line-height: normal;">~ </font></div><div style="line-height: 17.0400009155273px;">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;"><br style="line-height: 17.0400009155273px;"></div><div style="line-height: 17.0400009155273px;">So Please Help Me What’s Wrong With My Fitting?</div><div style="line-height: 17.0400009155273px;"><br style="line-height: 17.0400009155273px;"></div><div style="line-height: 17.0400009155273px;">Thank you!!!</div><div style="line-height: 17.0400009155273px;"><br style="line-height: 17.0400009155273px;"></div><div style="line-height: 17.0400009155273px;">best</div><div style="line-height: 17.0400009155273px;">xiao</div></span></font></div></div> </div></body>
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