<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">True (sometimes), not sure in this case as we have not been provided with information.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">In general, the programs within Wien2k are correct -- if they are not reporting what a user thinks in 99.99% of cases then there has been a user error (0.0099% an incorrect output, 0.0001% a bug).</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jun 12, 2020 at 8:36 AM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</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" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>But, :VOL in case.scf is for the primitive unit cell, while a, b and c in case.struct are for the conventional unit cell.
<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-2556367925057519182divRplyFwdMsg" dir="ltr"><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 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>><br>
<b>Sent:</b> Friday, June 12, 2020 2:05 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a</font>
<div> </div>
</div>
<div>
<div dir="auto">The volume reported at the top of lapw0 is correct, i.e. grep :VOL *scf0 (or *scf). If this is not what you expected you have made an algebra mistake.<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" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Jun 12, 2020, 06:45 Tomas Kana <<a href="mailto:kana@seznam.cz" rel="noreferrer" target="_blank">kana@seznam.cz</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">
Dear Shamik,<br>
Ok, I undestand your point. <br>
But anyway, I think, that the problem comes <br>
from your equation. <br>
If you want to relax c/a with constant volume and <br>
constant b/a then I would prefer these eqations:<br>
original c/a = cAoriginal<br>
b/a = bAconstant<br>
new c/a = cAnew <br>
<br>
original volume a*b*c <br>
new volume (the same as original) <br>
aNew * bNew * cNew = <br>
aNew * (aNew * bAConstant) * (aNew * cAnew) = <br>
aNew^3 * bAConsant*cAnew = original volume<br>
You choose your desired cAnew and know0 bAconstant <br>
and the original volume. <br>
In this way, you obtain the aNew and it is easy to <br>
obtain bNew and cNew then. But I still do not understand the <br>
parameter x in your eqation. <br>
Maybe this could be the source of your error? <br>
Hope this helps<br>
Tomas <br>
<br>
Dear Tomas,<br>
<br>
I am sorry to say that you have misunderstood my equation. I have used abcx^3 = a'b'c' where a', b' and c' are the new lattice parameters & not the old a,b,c !!! :)<br>
<br>
<br>
with regards,<br>
<br>
<br>
On Fri, 12 Jun 2020 at 16:31, Tomas Kana <<a href="mailto:kana@seznam.cz" rel="noreferrer noreferrer" target="_blank">kana@seznam.cz</a>> wrote:<br>
<br>
Dear Shamik, <br>
<br>
<br>
<br>
If you want to keep a constant volume and <br>
<br>
you use the equation <br>
<br>
abcx^3 = 332.934 = abc then only one solution is possible: <br>
<br>
x = 1. ax = a, bx = b cx = c. <br>
<br>
Your equation does not make sense to me....<br>
<br>
With best regards <br>
<br>
Tomas Kana <br>
<br>
<br>
<br>
<br>
<br>
where a, b, c are the initial lattice parameters. From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then put<br>
<br>
<br>
<br>
<br>
<br>
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<br>
<br>
<br>
Datum: 12. 6. 2020 10:05:37<br>
<br>
<br>
<br>
Předmět: Re: [Wien] Volume has changed during running optimization of c/a<br>
<br>
with constant volume & b/a<br>
<br>
<br>
<br>
No, I have created a new directory for c/a optimization. I have done the followings,<br>
<br>
<br>
<br>
abcx^3 = 332.934 where a, b, c are the initial lattice parameters. From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then put<br>
<br>
<br>
<br>
a*, <br>
<br>
<br>
<br>
b* & c* as new inputs for c/a optimization with constant volume in a new directory.<br>
<br>
<br>
<br>
<br>
<br>
with regards, <br>
<br>
<br>
<br>
<br>
<br>
On Fri, 12 Jun 2020 at 13:23, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
<br>
<br>
<br>
How did you do:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
"putting the lattice parameters as input for c/a optimization" ???<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
If you continue in the previous directory, do you realize that there is <br>
<br>
<br>
<br>
a case_initial.struct which, if present, is taken a "base struct file".<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:<br>
<br>
<br>
<br>
> Dear wien2k users,<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> I am running wien2k 19.1. I have started c/a optimization <br>
<br>
<br>
<br>
> with constant volume and b/a for an ABO4 compound. From volume <br>
<br>
<br>
<br>
> optimization with a:b:c=constant I have obtained an unit cell volume of <br>
<br>
<br>
<br>
> 332.934 Ang^3. While after calculation of lattice parameters and putting <br>
<br>
<br>
<br>
> the lattice parameters as input for c/a optimization with *constant <br>
<br>
<br>
<br>
> volume* & b/a, the printed unit cell volume is coming as 312.8004 Ang^3.<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> Where I am doing wrong?<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> Thanks in advance.<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> with regards,<br>
<br>
<br>
<br>
> -- <br>
<br>
<br>
<br>
> Dr. Shamik Chakrabarti<br>
<br>
<br>
<br>
> Research Fellow<br>
<br>
<br>
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> Patna<br>
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> Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>