<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="">Dear Stefano,<div class="">The fcc unit cell isn’t it 4 atoms per cell? Actually I have tried to set the braves lattice to sc with same input. And it shows me a more better result.</div><div class="">But for Pd, it can be easily find that it’s fcc structure.</div><div class="">Maybe I misunderstand something. Please correct me.</div><div class="">Thank you again!</div><div class=""><br class=""></div><div class="">xiao </div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 20 Apr 2015, at 23:20, stefano de gironcoli <<a href="mailto:degironc@sissa.it" class="">degironc@sissa.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
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<div text="#000000" bgcolor="#FFFFFF" class="">
<div class="moz-cite-prefix">Dear Xiao,<br class="">
there is a factor of 4 in the volume per unit-cell between sc
and fcc. just geometry.<br class="">
I don't really know what you have calculated but the energy one
should feed to ev.x is the energy per unit cell as you have used
in the pw.x calculation. So if in the ev.x input you say that your
cell is fcc then you should use the energy computed with the fcc
unit cell (1 Pd atom per cell). If your energy was computed in the
sc unit cell (that has 4 Pd atoms in the unit cell) then you
should specify sc in the ev.x input. just be consistent. <br class="">
<br class="">
stefano<br class="">
<br class="">
On 20/04/2015 22:31, Xiao wrote:<br class="">
</div>
<blockquote cite="mid:BLU436-SMTP2571C4769DBEC059B56A395F8E00@phx.gbl" type="cite" class="">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8" 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 class="">
<blockquote type="cite" class="">
<div class="">On 20 Apr 2015, at 22:09, stefano de gironcoli
<<a moz-do-not-send="true" 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 class="" color="#444444" face="微软雅黑"><span style="line-height:
22.7199993133545px;" class=""><br class="">
</span></font></div>
<div class=""><font class="" color="#444444" face="微软雅黑"><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 class="" color="#d24726">Ry</font><font class="" 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);" 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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><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 style="line-height: normal;" class="" face="Menlo" size="1"><span style="line-height:
17.0400009155273px; font-size: 11px;" class="">
<div style="line-height: 17.0400009155273px;" class=""><font style="line-height: normal;" class="" color="#5330E1"># equation of
state: birch 3rd order. chisq =
0.3034D-10</font></div>
<div style="line-height: 17.0400009155273px;" class=""><font style="line-height: normal;" class="" 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;" class=""><font style="line-height: normal;" class="" color="#5330E1"># a0 = 3.94309
Ang, </font><font style="line-height:
normal;" class="" color="#E32400">k0 =
672.7 GPa</font><font style="line-height:
normal;" class="" color="#5330E1">, 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 style="line-height: normal;" class="" color="#5330E1">#########################################################################</font></div>
<div style="line-height: 17.0400009155273px;" class=""><font style="line-height: normal;" class="" color="#5330E1"># Lat.Par
E_calc E_fit E_diff
Pressure Enthalpy</font></div>
<div style="line-height: 17.0400009155273px;" class=""><font style="line-height: normal;" class="" color="#5330E1"># Ang
Ry Ry Ry GPa
Ry</font></div>
<div style="line-height: 17.0400009155273px;" class=""><font style="line-height: normal;" class="" color="#5330E1">#########################################################################</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 style="line-height: normal;" class="" color="#5E34FF">~
</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>
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