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<body class='hmmessage'><div dir='ltr'><div><br></div>Oh, sorry, Stefano. my mistake.<div>It is Ry I used here.</div><div>Thank you for your kind reply!</div><div><br></div><div>best</div><div>xiao</div><div><span style="font-size: 12pt;"><br></span></div><div><span style="font-size: 12pt;"> </span></div><div><br><div><hr id="stopSpelling">From: degironc@sissa.it<br>Date: Mon, 20 Apr 2015 19:09:34 +0200<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] ev.x fitting problem<br><br><div>Energy in eV are wrong</div><div><br>stefano <div>(sent from my phone)</div></div><div><br>On 20 Apr 2015, at 18:31, Xiao <<a href="mailto:yxiao.ysu@hotmail.com">yxiao.ysu@hotmail.com</a>> wrote:<br><br></div><blockquote><div>Dear sir/madam,<div><br></div><div>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>input data in Å and ev.</div><div><br></div><div><div style="font-size:11px;font-family:Menlo;">3.7351 -1.455513098</div><div style="font-size:11px;font-family:Menlo;">3.8129 -1.5041846</div><div style="font-size:11px;font-family:Menlo;">3.8907 -1.527184909</div><div style="font-size:11px;font-family:Menlo;">3.9685 -1.530334715</div><div style="font-size:11px;font-family:Menlo;">4.0463 -1.51819883</div><div style="font-size:11px;font-family:Menlo;">4.1241 -1.4945274</div></div><div><br></div><div><div style="font-size:11px;font-family:Menlo;"> Lattice parameter or Volume are in (au, Ang) > Ang</div><div style="font-size:11px;font-family:Menlo;"> Assuming Angstrom</div><div style="font-size:11px;font-family:Menlo;"> Enter type of bravais lattice (fcc, bcc, sc, noncubic) > fcc</div><div style="font-size:11px;font-family:Menlo;"> Enter type of equation of state :</div><div style="font-size:11px;font-family:Menlo;"> 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 2</div></div><div style="font-size:11px;font-family:Menlo;">then I get the output file like below:</div><div style="font-size:11px;font-family:Menlo;"><br></div><div style="font-size:11px;font-family:Menlo;"><div style="color:rgb(83, 48, 225);"># equation of state: birch 3rd order. chisq = 0.3034D-10</div><div style="color:rgb(83, 48, 225);"># a0 = 7.4514 a.u., k0 = 6726 kbar, dk0 = 5.51 d2k0 = -0.001 emin = -1.53118</div><div style=""><span style="color:rgb(83, 48, 225);"># a0 = 3.94309 Ang, </span><font color="#e32400">k0 = 672.7 GPa</font><font color="#5330e1">, V0 = 103.430 (a.u.)^3, V0 = 15.327 A^3 </font></div><div style="min-height:13px;"><br></div><div style="color:rgb(83, 48, 225);">#########################################################################</div><div style="color:rgb(83, 48, 225);"># Lat.Par E_calc E_fit E_diff Pressure Enthalpy</div><div style="color:rgb(83, 48, 225);"># Ang Ry Ry Ry GPa Ry</div><div style="color:rgb(83, 48, 225);">#########################################################################</div><div style=""> 3.73510 -1.45551 -1.45551 0.00000 170.75 -0.43510</div><div style=""> 3.81290 -1.50418 -1.50418 -0.00000 89.34 -0.93621</div><div style=""> 3.89070 -1.52718 -1.52719 0.00001 30.14 -1.32358</div><div style=""> 3.96850 -1.53033 -1.53033 -0.00001 -12.29 -1.61843</div><div style=""> 4.04630 -1.51820 -1.51820 0.00001 -42.10 -1.83804</div><div style=""> 4.12410 -1.49453 -1.49453 -0.00000 -62.42 -1.99662</div><div style="color:rgb(94, 52, 255);">~ </div><div style="">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=""><br></div><div style="">So Please Help Me What’s Wrong With My Fitting?</div><div style=""><br></div><div style="">Thank you!!!</div><div style=""><br></div><div style="">best</div><div style="">xiao</div><div style=""> </div></div></div></blockquote><blockquote><div><span>_______________________________________________</span><br><span>Pw_forum mailing list</span><br><span><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></span><br><span><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></span></div></blockquote><br>_______________________________________________
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