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<div class="moz-cite-prefix">Dear Xiao,<br>
are you using the fcc unit cell (1 atom/cell) or the SC one (4
atoms/cell) ?<br>
that would make a factor of 4 in your bulk modulus.<br>
stefano<br>
<br>
On 20/04/2015 21:34, 杨潇 wrote:<br>
</div>
<blockquote cite="mid:BAY167-W42F649013C36A7693F22A6F8E00@phx.gbl"
type="cite">
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<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
style="line-height: normal;" face="Menlo" size="1"><span
style="line-height: 17.0400009155273px; font-size:
11px;">3.7351 -1.455513098</span></font></div>
<div style="line-height: 22.7199993133545px;"><font
style="line-height: normal;" face="Menlo" size="1"><span
style="line-height: 17.0400009155273px; font-size:
11px;">3.8129 -1.5041846</span></font></div>
<div style="line-height: 22.7199993133545px;"><font
style="line-height: normal;" face="Menlo" size="1"><span
style="line-height: 17.0400009155273px; font-size:
11px;">3.8907 -1.527184909</span></font></div>
<div style="line-height: 22.7199993133545px;"><font
style="line-height: normal;" face="Menlo" size="1"><span
style="line-height: 17.0400009155273px; font-size:
11px;">3.9685 -1.530334715</span></font></div>
<div style="line-height: 22.7199993133545px;"><font
style="line-height: normal;" face="Menlo" size="1"><span
style="line-height: 17.0400009155273px; font-size:
11px;">4.0463 -1.51819883</span></font></div>
<div style="line-height: 22.7199993133545px;"><font
style="line-height: normal;" face="Menlo" size="1"><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
style="line-height: normal;" face="Menlo" size="1"><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
style="line-height: normal;" face="Menlo" size="1"><span
style="line-height: 17.0400009155273px; font-size:
11px;"> Assuming Angstrom</span></font></div>
<div style="line-height: 22.7199993133545px;"><font
style="line-height: normal;" face="Menlo" size="1"><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
style="line-height: normal;" face="Menlo" size="1"><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
style="line-height: normal;" face="Menlo" size="1"><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 style="line-height: normal;" face="Menlo"
size="1"><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 style="line-height: normal;" face="Menlo"
size="1"><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 style="line-height: normal;" face="Menlo"
size="1"><span style="line-height: 17.0400009155273px;
font-size: 11px;">
<div style="line-height: 17.0400009155273px;"><font
style="line-height: normal;" color="#5330E1">#
equation of state: birch 3rd order. chisq =
0.3034D-10</font></div>
<div style="line-height: 17.0400009155273px;"><font
style="line-height: normal;" color="#5330E1"># 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
style="line-height: normal;" color="#5330E1"># a0 =
3.94309 Ang, </font><font style="line-height:
normal;" color="#E32400">k0 = 672.7 GPa</font><font
style="line-height: normal;" color="#5330E1">, 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
style="line-height: normal;" color="#5330E1">#########################################################################</font></div>
<div style="line-height: 17.0400009155273px;"><font
style="line-height: normal;" color="#5330E1">#
Lat.Par E_calc E_fit E_diff
Pressure Enthalpy</font></div>
<div style="line-height: 17.0400009155273px;"><font
style="line-height: normal;" color="#5330E1"># Ang
Ry Ry Ry GPa
Ry</font></div>
<div style="line-height: 17.0400009155273px;"><font
style="line-height: normal;" color="#5330E1">#########################################################################</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
style="line-height: normal;" color="#5E34FF">~
</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>
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