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<p>Probably. In case.struct, the lattice constants and angles are for the hexagonal cell, while atoms positions are with respect to rhombohedral.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981@gmail.com><br>
<b>Sent:</b> Tuesday, March 10, 2020 10:46 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Volume optimization of Sulphur</font>
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<div dir="ltr">It may be a clue for solving the above problem;
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<div> In the struct file (as seen in the GUI) a line remains added : "positions must be specified in rhombohedral coordinates!"</div>
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<div>Looking forward to your response eagerly.</div>
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<div>with regards,</div>
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<div dir="ltr" class="gmail_attr">On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear Prof. Tran,
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<div> a^2 c Sin 60 is the volume of the rhombohedral cell having lattice parameter a=b & c. I have used the same formula for hexagonal SnS2 and got very good results. I think somehow the printed volume is almost 1/2.8 th of the actual value
needed. I guess it is something related to R_3 crystal system...........</div>
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<div>with regards, </div>
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<div dir="ltr" class="gmail_attr">On Tue, 10 Mar 2020 at 14:36, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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<p>WIEN2k does the calculations in the primitive unit cell, whose volume is given by :VOL in case.scf</p>
<p>Is a^2 c Sin 60 not the volume of the conventional cell?</p>
<p>You can visualize the primitive and conventional cells of case.struct with xcrysden (press F3 or F4).<br>
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<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Tuesday, March 10, 2020 9:58 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Volume optimization of Sulphur</font>
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<div dir="ltr">Dear Wien2k users,
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<div> I am also certain that I am not doing any mistake in the formula of Volume=a^2 c Sin 60. However, the V0 printed in the window showing the fitted BM curve is coming much less than that expected from a^2 c Sin 60 . What could
be the cause? Is it related to the space group R_3 (space group no. 148)?</div>
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<div>Looking forward to your reply eagerly.</div>
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<div>with regards,<br>
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<div dir="ltr" class="gmail_attr">On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear Lyudmila Sir,
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<div> To remove the confusion I am sending the struct file which have been used in our simulation. I have good results as far as the volume optimization curve is concerned. However, while calculating the lattice parameters using the
formula V = a^2 c sin60 I got the low value of lattice parameters. My query is </div>
<div>(1) Whether I have done something wrong in the formula itself?</div>
<div>(2) While GGA is better than nlvdw in this case?</div>
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<div>with regards,</div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
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<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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