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

[Laurence Marks]

True (sometimes), not sure in this case as we have not been provided with
information.

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).

On Fri, Jun 12, 2020 at 8:36 AM Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:

> 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
>
> On Fri, Jun 12, 2020, 06:45 Tomas Kana <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> 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
>>
>>
>>
>>
>>
>> ---------- Původní e-mail ----------
>>
>>
>>
>> Od: shamik chakrabarti <shamik15041981 at gmail.com>
>>
>>
>>
>> Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>
>>
>>
>> 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>
>> 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
>>
>>
>>
>> >
>>
>>
>>
>> > _______________________________________________
>>
>>
>>
>> > Wien mailing list
>>
>>
>>
>> > Wien at zeus.theochem.tuwien.ac.at
>>
>>
>>
>> >
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$
>>
>>
>>
>> > SEARCH the MAILING-LIST at:
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>>
>>
>>
>> >
>>
>>
>>
>>
>>
>>
>>
>> --
>>
>>
>>
>> Peter Blaha
>>
>>
>>
>> Inst.Materials Chemistry
>>
>>
>>
>> TU Vienna
>>
>>
>>
>> Getreidemarkt 9
>>
>>
>>
>> A-1060 Vienna
>>
>>
>>
>> Austria
>>
>>
>>
>> +43-1-5880115671
>>
>>
>>
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>>
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>>
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>>
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>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> --
>>
>> Dr. Shamik Chakrabarti
>>
>> Research Fellow
>>
>> Department of Physics
>>
>> Indian Institute of Technology Patna
>>
>> Bihta-801103
>>
>> Patna
>>
>> Bihar, India
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>>
>>
>>
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>>
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>>
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>>
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>>
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>>
>>
>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>>
>> Wien mailing list
>>
>> Wien at zeus.theochem.tuwien.ac.at
>>
>>
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>>
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>>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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