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Dear Yun Song,<br>
<br>
I'm sorry but that does not seem to right.<br>
If H is the cell description in Cartesian coordinates, meaning H = <span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3">CELL_PARAMETERS * alat, we
have : <br>
</font></span>
<blockquote>V1(1) = H(1,1) <br>
V1(2) = H(2,1) <br>
V1(3) = H(3,1) <br>
<br>
V2(1) = H(1,2) <br>
V2(2) = H(2,2) <br>
V2(3) = H(3,2) <br>
<br>
V3(1) = H(1,3) <br>
V3(2) = H(2,3) <br>
V3(3) = H(3,3) <br>
<br>
a = sqrt(dot_product(V1,V1))<br>
b = sqrt(dot_product(V2,V2))<br>
c = sqrt(dot_product(V3,V3))<br>
<br>
alpha = acos( dot_product(V2,V3) / ( b * c ) ) / RAD<br>
beta = acos( dot_product(V1,V3) / ( c * a ) ) / RAD<br>
gamma = acos( dot_product(V1,V2) / ( a * b ) ) / RAD<br>
<br>
</blockquote>
Best,<br>
<br>
Éric.<br>
<br>
On 11/03/2011 11:02 PM, KangYun Song wrote:
<blockquote cite="mid:COL113-W24AD5C0C396BCC8B60795DC8DA0@phx.gbl"
type="cite">
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Dear Nicola:<br>
The lattice parameter from output is:<br>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3">CELL_PARAMETERS (alat=<span
style="mso-spacerun: yes"> </span>5.07500000)<br>
<span style="mso-spacerun: yes"> </span>1.000458212<span
style="mso-spacerun: yes"> </span>0.000000000<span
style="mso-spacerun: yes"> </span>0.000000000<br>
<span style="mso-spacerun: yes"> </span>-0.500229106<span
style="mso-spacerun: yes"> </span>0.866422227<span
style="mso-spacerun: yes"> </span>0.000000000<br>
<span style="mso-spacerun: yes"> </span>0.000000000<span
style="mso-spacerun: yes"> </span>0.000000000<span
style="mso-spacerun: yes"> </span>1.636876279</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3">It means </font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3"> acosx/5.075
acosy/5.075 acosz/5.075</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3"> bcosx/5.075
bcosy/5.075 bcosz/5.075</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3"> cosx/5.075
ccosy/5.075 ccosz/5.075</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"></span> </p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3">Last example is:</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3">
a=1.000458212*5.075,</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span
style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体"
lang="EN-US"><font face="宋体" size="3"> c=</font></span>1.636876279*5.075<br>
<br>
Yun Song,Kang<br>
Department Physical Science and Technology of Inner Mongolia
University.<br>
</p>
<div>
<hr id="stopSpelling">
Date: Tue, 1 Nov 2011 10:19:55 -0200<br>
From: <a class="moz-txt-link-abbreviated" href="mailto:arvifis@gmail.com">arvifis@gmail.com</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Subject: Re: [Pw_forum] Structural properties<br>
<br>
Dear Nicolar, what kind of calculate are you doing..?? relax
or vc-relax ..??<br>
<br>
Please write your affiliation <br>
<br>
PhD std Arles V. Gil Rebaza<br>
IFLP - Argentina<br>
<br>
<div class="ecxgmail_quote">2011/11/1 nicolas bruno <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:nbruno014@gmail.com">nbruno014@gmail.com</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid;
PADDING-LEFT: 1ex" class="ecxgmail_quote">Dear all,<br>
<br>
I am a new user of QE and I want to calculate the
structural<br>
properties for AlN, could someone direct me for this in
particular how<br>
interpret the output to get the lattice parameter?<br>
Thanks in advance.<br>
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<br>
<br clear="all">
<br>
-- <br>
###---------> Arles V. <---------###<br>
<br>
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