<div dir="ltr">Dear Prof. Laurence Marks Sir,<div><br></div><div> I have changed the atomic coordinates & reduced the symmetry to 1_P with the help of the Bilbao crystallographic server. The calculation is still running & 3 structures are already generated without showing any error. However, the value of Gamma is still not changing. Why so?</div><div><br></div><div>Thanks & Regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 24 Aug 2020 at 18:03, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">You have to also change the positions, and symmetry of course!<br><br><div>_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 24, 2020, 07:29 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof. Gavin,<br><div><br></div><div> If I change a to b, b to c & c to a to make alpha to beta, beta to gamma & gamma to alpha the produced structure shows unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do?</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 24 Aug 2020 at 16:07, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" rel="noreferrer" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>The 4D is option 7 [
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvLE6WOCw$" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html</a>
,
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btgMniYYw$" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html</a>
]:<br>
</p>
<p>[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)</p>
<p>I think that only worked correctly when the gamma angle was the
one that was greater than 90 (e.g., in your case it would likely
need to be alpha=90 degrees, beta = 90 degrees, Gamma=104.15
degrees), refer to:<br>
</p>
<p><a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvcYwvi9Q$" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html</a><br>
</p>
<p><br>
</p>
<div>On 8/23/2020 11:42 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear wien2k users,
<div><br>
</div>
<div> During 4D optimization of a
monoclinic system (file attached) I have obtained an error as
described below;</div>
<div><br>
</div>
<div>'FERMI' - EFERMI OUT OF ENERGY RANGE<br>
'FERMI' - STOP IN EFI<br>
'FERMI' - ENERGY OF LOWER BOUND : -4.50517
<br>
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
<br>
'FERMI' - ENERGY OF UPPER BOUND :3003.00451
<br>
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.00000
<br>
'FERMI' - ADD 112.00000
<br>
'FERMI' - SOS
0.0000.0000.0000.0000.0000.0000.0000.0000.0003.156
<br>
'FERMI' - NOS
************************************************** </div>
<div> <br>
<div> What is the meaning of this error & how to get out
of it?</div>
<div><br>
</div>
<div>I have two more queries:</div>
<div>(1) During 4D optimization, I am also expecting the
change in the value of Gamma, but it remains the same along
with all structures produced by x optimize & also in the
case_default.struct the Gamma is not changing. why so?</div>
<div><br>
</div>
<div>(2) In my structure, I have alpha=90 degree, beta =
104.15 degrees, Gamma=90 degree. Whether the code will
change the beta of my structure or I have to change the
lattice parameter a to b, b to c & c to a to produce
alpha to beta, beta to gamma & gamma to alpha?</div>
<div><br>
</div>
<div>Looking forward to your reply in this regard. Thanks in
advance.</div>
<div><br>
</div>
<div>with regards, </div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<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>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><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></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><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></div></div></div></div></div></div></div>