Dear Stefaan Sir,<div><br></div><div> Thank you for your response. Yes I have also forgotten that I have done volume optimization of bcc Fe and fcc Ni some days earlier....and the optimized volume actually corresponding to 1/2 of bcc volume and 1/4 of fcc volume for the respective cases and hence energy also corresponding to those reduced volumes. Sir thank you very much for clearing my doubt.</div>
<div><br></div><div>with regards,</div><div><br></div><div>Shamik Chakrabarti<br><br><div class="gmail_quote">On Mon, May 3, 2010 at 7:28 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><br>
The total energy is always for as many atoms as there are positions lines in case.struct (and for the volume that is given under :VOL in case.scf, you will see this is 1/2 of the bcc cube). Hence, for your case the total energy is for 1 Li atom.<br>
<br>
Stefaan<br>
<br>
<br>
shamik chakrabarti wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Dear Wien2k users,<br>
<br>
I have a question regarding the total energy per unit cell. I have calculated the total energy of bcc Li and it comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but *in struct file there is only one atom* is shown after the input and the atom is at (0,0,0). Another atom is generated by the bcc symmetry.<br>
<br>
In case of 20 atoms/unit cell calculation we have seen the struct file contain 20 atoms (4 in equivalent atom). We conclude that the the total energy is for all the 20 atoms shown in the struct file.<br>
<br>
In bcc Li as there is only one atom can be seen in the struct file...my question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li atom?.........Any response will be appreciated. Thanks in advance.<br>
<br>
With regards,<br>
<br>
-- <br>
Shamik Chakrabarti<br>
Research Scholar<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div>
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<br>
-- <br>
Stefaan Cottenier<br>
Center for Molecular Modeling (CMM)<br>
Ghent University<br>
Technologiepark 903 (2nd floor)<br>
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email: Stefaan . Cottenier /at/ UGent . be<div><div></div><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>