<div dir="ltr">Dear Tomas,<div> Thank you so much for elaborate reply. I think the steps you have followed are very much similar as I have done. Also, I have quite sure that I have not taken option 2 instead of option 3 & also I have not mix between a & b. This statement is very true & justified from the fact that this discrepancy of difference in volume in the two two successive process (a) volume optimization with a:b:c=constant and (b) c/a optimization with constant volume & b/a are observed in a series of calculations concerning different transition metal ions replacing Ni. <br><div><br></div><div> Please help! </div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 12 Jun 2020 at 21:45, Tomas Kana <<a href="mailto:kana@seznam.cz">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>
<br>
I think it would be <br>
aNew * bNew * cNew = volumeNew <br>
a * b * c = volumeOriginal <br>
bNew/aNew = bA = b/a <br>
cNew/aNew = cA = c/a <br>
<br>
volumeNew = aNew * (Aew * bA) * (aNew * cA) = <br>
= aNew^3 * bA*cA <br>
volume = a * (a * bA) * (a * cA) = a^3 * bA * cA <br>
volumeNew / volume = (aNew/a)^3 <br>
If this is your x-parameter, then I was <br>
originally thinking that you have forgotten <br>
to take into account the cAnew and bAConst dividing <br>
the original volume when optimizing c/a at constant b/a <br>
and volume in the next step. <br>
But now, looking at your structure file I suspect this: <br>
Your lattice parameters a and b from your structure <br>
file are very similar. <br>
The ratio bNew / aNew in your optimized structure file is <br>
11.699299 bohr / 11.264662 bohr = 1.038584<br>
This is rather close to the ratio of your volumes before <br>
and after c/a optimization at constant volume: <br>
2146.485 bohr^3 / 2058.7690 bohr^3 = 1.042606<br>
Perhaps, if you tried to optimize <br>
c/a at constant volume and constant b/a using x optimize<br>
you might do a misprint and choose option 2 in x optimize instead of option 3. Is this possible? But then, you should <br>
have a and b the same in your structure file (and you have not) However, the a and b could become again different after applying another b/a optimization at constant volume and c/a. <br>
Or, if you did it manually you could somehow interchange <br>
a and b lattice parameters when recalculating them. Is this <br>
possible? <br>
HTH <br>
Tomas <br>
<br>
---------- Původní e-mail ----------<br>
<br>
Od: shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<br>
Komu: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br>
Datum: 12. 6. 2020 17:33:19<br>
<br>
Předmět: Re: [Wien] Volume has changed during running optimization of c/a<br>
with constant volume & b/a<br>
<br>
Another thing is that from volume optimization the unit cell volume is coming as 1073.2425 <br>
<br>
bohr^3 which get doubles when we consider the volume of a conventional cell to become 2146.485<br>
<br>
bohr^3 while the printed volume of a conventional unit cell after c/a optimization is coming as 2058.7690 bohr^3 ; Why is this discrepancy? Is it that the conventional cell volume about 1.9183 times the unit cell volume & not as I have assumed. I am sending the fully optimized struct (according to my calculation) file for your consideration.<br>
<br>
with regards, <br>
<br>
<br>
On Fri, 12 Jun 2020 at 20:46, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>> wrote:<br>
<br>
Dear Tomas, <br>
Can you please elaborate how to know a', b' and c' (the final lattice parameters) from a unit cell volume optimization with a:b:c = constant (where a, b, c are initial lattice parameters) ?<br>
<br>
<br>
<br>
with regards,<br>
<br>
<br>
On Fri, 12 Jun 2020 at 17:15, Tomas Kana <<a href="mailto:kana@seznam.cz" target="_blank">kana@seznam.cz</a>> wrote:<br>
<br>
Dear Shamik,<br>
<br>
Ok, I undestand your point. <br>
<br>
But anyway, I think, that the problem comes <br>
<br>
from your equation. <br>
<br>
If you want to relax c/a with constant volume and <br>
<br>
constant b/a then I would prefer these eqations:<br>
<br>
original c/a = cAoriginal<br>
<br>
b/a = bAconstant<br>
<br>
new c/a = cAnew <br>
<br>
<br>
<br>
original volume a*b*c <br>
<br>
new volume (the same as original) <br>
<br>
aNew * bNew * cNew = <br>
<br>
aNew * (aNew * bAConstant) * (aNew * cAnew) = <br>
<br>
aNew^3 * bAConsant*cAnew = original volume<br>
<br>
You choose your desired cAnew and know0 bAconstant <br>
<br>
and the original volume. <br>
<br>
In this way, you obtain the aNew and it is easy to <br>
<br>
obtain bNew and cNew then. But I still do not understand the <br>
<br>
parameter x in your eqation. <br>
<br>
Maybe this could be the source of your error? <br>
<br>
Hope this helps<br>
<br>
Tomas <br>
<br>
<br>
<br>
Dear Tomas,<br>
<br>
<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>
<br>
<br>
<br>
with regards,<br>
<br>
<br>
<br>
<br>
<br>
On Fri, 12 Jun 2020 at 16:31, Tomas Kana <<a href="mailto:kana@seznam.cz" target="_blank">kana@seznam.cz</a>> wrote:<br>
<br>
<br>
<br>
Dear Shamik, <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
If you want to keep a constant volume and <br>
<br>
<br>
<br>
you use the equation <br>
<br>
<br>
<br>
abcx^3 = 332.934 = abc then only one solution is possible: <br>
<br>
<br>
<br>
x = 1. ax = a, bx = b cx = c. <br>
<br>
<br>
<br>
Your equation does not make sense to me....<br>
<br>
<br>
<br>
With best regards <br>
<br>
<br>
<br>
Tomas Kana <br>
<br>
<br>
<br>
<br>
<br>
<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>
<br>
<br>
<br>
<br>
<br>
<br>
---------- Původní e-mail ----------<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Od: shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Komu: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Datum: 12. 6. 2020 10:05:37<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Předmět: Re: [Wien] Volume has changed during running optimization of c/a<br>
<br>
<br>
<br>
with constant volume & b/a<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
No, I have created a new directory for c/a optimization. I have done the followings,<br>
<br>
<br>
<br>
<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>
<br>
<br>
<br>
<br>
a*, <br>
<br>
<br>
<br>
<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>
<br>
<br>
<br>
<br>
<br>
<br>
with regards, <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
On Fri, 12 Jun 2020 at 13:23, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
How did you do:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<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>
<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>
<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>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Dear wien2k users,<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> I am running wien2k 19.1. I have started c/a optimization <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> with constant volume and b/a for an ABO4 compound. From volume <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> optimization with a:b:c=constant I have obtained an unit cell volume of <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> 332.934 Ang^3. While after calculation of lattice parameters and putting <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> the lattice parameters as input for c/a optimization with *constant <br>
<br>
<br>
<br>
<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>
> <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Where I am doing wrong?<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Thanks in advance.<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> with regards,<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> -- <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Dr. Shamik Chakrabarti<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Research Fellow<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Department of Physics<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Indian Institute of Technology Patna<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Bihta-801103<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Patna<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Bihar, India<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> _______________________________________________<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> Wien mailing list<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
-- <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Peter Blaha<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Inst.Materials Chemistry<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
TU Vienna<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Getreidemarkt 9<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
A-1060 Vienna<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Austria<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
+43-1-5880115671<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Wien mailing list<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
-- <br>
<br>
<br>
<br>
Dr. Shamik Chakrabarti<br>
<br>
<br>
<br>
Research Fellow <br>
<br>
<br>
<br>
Department of Physics<br>
<br>
<br>
<br>
Indian Institute of Technology Patna<br>
<br>
<br>
<br>
Bihta-801103<br>
<br>
<br>
<br>
Patna<br>
<br>
<br>
<br>
Bihar, India<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Wien mailing list<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
<br>
<br>
<br>
Wien mailing list<br>
<br>
<br>
<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
-- <br>
<br>
Dr. Shamik Chakrabarti<br>
<br>
Research Fellow <br>
<br>
Department of Physics<br>
<br>
Indian Institute of Technology Patna<br>
<br>
Bihta-801103<br>
<br>
Patna<br>
<br>
Bihar, India<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
<br>
<br>
<br>
Wien mailing list<br>
<br>
<br>
<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
_______________________________________________<br>
<br>
Wien mailing list<br>
<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
<br>
-- <br>
Dr. Shamik Chakrabarti<br>
Research Fellow <br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
-- <br>
Dr. Shamik Chakrabarti<br>
Research Fellow <br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
<br>
Wien mailing list<br>
<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>