<div>I have a question about the unit.</div>
<div>Just for example, after a calculation, we get the :ENE=-100 Ry, and :FER=0.1 Ry,</div>
<div>if we convert them to ev, I noticed the fermi energy is always 0 ev in wien2k,</div>
<div>so is correct to get the the total energy in ev just by multiplying it by 13.6? and the energy in different calculations are comparable?</div>
<div>Thanks.</div>
<div><br><br> </div>
<div><span class="gmail_quote">2006/9/4, Rashid Ahmed <<a href="mailto:rasofi@hotmail.com">rasofi@hotmail.com</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
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<p>1. your results indicate for total energy that value of energy calculated is four times than given energy per formula. so if you divide it by 4, you can get energy close to the given value of this compound.</p>
<p>2. secondly to get accurate value of energy, you have to use volume optimization programm as given in userguide 3.11.6.</p>
<p><br><br> </p></div>
<div></div>
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<div></div>From: <i>youcef bouhadda <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:bouhadda@yahoo.com" target="_blank">bouhadda@yahoo.com</a>></i><br>Reply-To: <i>A Mailing list for WIEN2k users <
<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>></i><br>To: <i><a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">
wien@zeus.theochem.tuwien.ac.at</a></i><br>Subject: <i>[Wien] total energy converting</i><br>Date: <i>Mon, 4 Sep 2006 04:01:15 -0700 (PDT)</i></font></blockquote></div>
<div><span class="e" id="q_10d78b5306fb720a_1"><br>
<div></div><br>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR"><font face="Times New Roman" size="3">Dear Wien-users</font></span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR"><font face="Times New Roman" size="3">I have used the Wien2k to determine the total enrgy of LiBH4 (Pnma 62), the result are:</font>
</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt">SUBSTANCE: libh4<span> </span></span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt"></span> </div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt"><span> </span>LATTICE<span> </span>= P<span> </span></span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt">:POT<span> </span>: POTENTIAL OPTION<span> </span>13</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt">:LAT<span> </span>: LATTICE CONSTANTS= 13.56635<span> </span>8.38472 12.85581<span> </span>1.571<span>
</span>1.571<span> </span>1.571</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt">:VOL<span> </span>: UNIT CELL VOLUME =<span> </span>1462.34875</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt"><span> </span>MODE OF CALCULATION </span></div>IS<span> </span>= RELA
<div></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt"><span> </span>NON-SPINPOLARIZED CALCULATION</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR" style="FONT-SIZE: 10pt">:ENE<span> </span>: ********** TOTAL ENERGY IN Ry =<span> </span>-277.816883</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span style="FONT-SIZE: 10pt">The calculation was ok. In litterateur, I have found 333.816 ev per formula unit so I tried to convert my energy in ev per formula unit
</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span style="FONT-SIZE: 10pt">277.816883 Ry*13.6056= 3779,8653833448 ev in unit cell</span></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span style="FONT-SIZE: 10pt">And I have 24 atom in unit cell<span> </span>(4 LiBH4) so (if I am </span></div>right?!)
<div></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span style="FONT-SIZE: 10pt">Energy = 944,9663458362 ev.</span><font size="3"><font face="Times New Roman"> <span lang="FR">Is the calculated result right ?(I believe that i have missing something )
</span></font></font></div>
<div dir="ltr" style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; TEXT-ALIGN: left"><span lang="FR"><font face="Times New Roman" size="3">Thank you very much</font></span></div></span></div>
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<p></p></div>
<div><span class="e" id="q_10d78b5306fb720a_3">
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