[Wien] Volume has changed during running optimization of c/a with constant volume & b/a

Fri Jun 12 15:35:46 CEST 2020

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.

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Friday, June 12, 2020 2:05 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

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.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jun 12, 2020, 06:45 Tomas Kana <kana at seznam.cz<mailto:kana at seznam.cz>> wrote:
Dear Shamik,
Ok, I undestand your point.
But anyway, I think, that the problem comes
from your equation.
If you want to relax c/a with constant volume and
constant b/a then I would prefer these eqations:
original c/a = cAoriginal
b/a = bAconstant
new c/a = cAnew

original volume a*b*c
new volume (the same as original)
aNew * bNew * cNew  =
aNew * (aNew * bAConstant) * (aNew * cAnew) =
aNew^3 * bAConsant*cAnew = original volume
You choose your desired cAnew and know0 bAconstant
and the original volume.
In this way, you obtain the aNew and it is easy to
obtain bNew and cNew then. But I still do not understand the
parameter x in your eqation.
Maybe this could be the source of your error?
Hope this helps
Tomas

Dear Tomas,

                 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 !!! :)

with regards,

On Fri, 12 Jun 2020 at 16:31, Tomas Kana <kana at seznam.cz<mailto:kana at seznam.cz>> wrote:

Dear Shamik,

If you want to keep a constant volume and

you use  the equation

abcx^3 = 332.934 = abc then only one solution is possible:

x = 1.  ax = a, bx = b  cx = c.

Your equation does not make sense to me....

With best regards

Tomas Kana

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

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Od: shamik chakrabarti <shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>>

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Datum: 12. 6. 2020 10:05:37

Předmět: Re: [Wien] Volume has changed during running optimization of c/a

 with constant volume & b/a

No, I have created a new directory for c/a optimization. I have done the followings,

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

a*,

b* &  c* as new inputs for c/a optimization with constant volume in a new directory.

with regards,

On Fri, 12 Jun 2020 at 13:23, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:

How did you do:

"putting the lattice parameters as input for c/a optimization"   ???

If you continue in the previous directory, do you realize that there is

a   case_initial.struct   which, if present, is taken a "base struct file".

Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:

> Dear wien2k users,

>

>            I am running wien2k 19.1. I have started c/a optimization

> with constant volume and b/a for an ABO4 compound. From volume

> optimization with a:b:c=constant I have obtained an unit cell volume of

> 332.934 Ang^3. While after calculation of lattice parameters and putting

> the lattice parameters as input for c/a optimization with *constant

> volume* & b/a, the printed unit cell volume is coming as 312.8004  Ang^3.

>

> Where I am doing wrong?

>

> Thanks in advance.

>

> with regards,

> --

> Dr. Shamik Chakrabarti

> Research Fellow

> Department of Physics

> Indian Institute of Technology Patna

> Bihta-801103

> Patna

> Bihar, India

>

> _______________________________________________

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