12.06.2020 20:38, shamik chakrabarti wrote:
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
Dear Sir,
Thank you so much. I got the points.
with regards,
On Sat, 13 Jun 2020 at 13:34, Gavin Abo wrote:
> By volume on the w2web page, are you referring to the estimated actual
> optimized volume (or lattice constants) given by the Equation of State
> fit(s) such as by
By volume on the w2web page, are you referring to the estimated actual
optimized volume (or lattice constants) given by the Equation of State
fit(s) such as by Birch-Murnaghan seen in the post at [1]? As you have
probably read in the post [2] or noticed, the case.struct files from "x
optimize"
___
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
chakrabarti [shamik15041...@gmail.com]
Gesendet: Samstag, 13. Juni 2020 07:14
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume has changed during running optimization of c/a with
:03, Tomas Kana wrote:
>
> Zpět
> Dnes 22:15Tomas KanaKomu:wien@zeus.theochem.tuwien.ac.at
> Re: [Wien] Volume has changed during running optimization of c/a with
> constant volume & b/a
> Dear Shamik, If I understand you correctly then I suggest to visualise
> better your
Zpět
Dnes 22:15
Tomas Kana
Komu:
wien@zeus.theochem.tuwien.ac.at
Re: [Wien] Volume has changed during running optimization of c/a with
constant volume & b/a
Dear Shamik, If I understand you correctly then I suggest to visualise
better your energy-volume curve. Try this (it w
>
> > 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
c/a.
> Or, if you did it manually you could somehow interchange
> a and b lattice parameters when recalculating them. Is this
> possible?
> HTH
> Tomas
>
> -- Původní e-mail ------
>
> Od: shamik chakrabarti
>
> Komu: A Mailing list for WIEN2k users
>
&
---
Od: shamik chakrabarti mailto:shamik15041...@gmail.com>>
Komu: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
Datum: 12. 6. 2020 10:05:37
Předmět: Re: [Wien] Volume has changed during running
op
chakrabarti
Komu: A Mailing list for WIEN2k users
Datum: 12. 6. 2020 17:33:19
Předmět: Re: [Wien] Volume has changed during running optimization of c/a
with constant volume & b/a
Another thing is that from volume optimization the unit cell volume is coming
as 1073.2425
bohr^3 which get dou
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
>>
>>
>>
>>
>>
&
;
> 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
>
>
>
>
>
> --
y, 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 y
mik chakrabarti
mailto:shamik15041...@gmail.com>>
Komu: A Mailing list for WIEN2k users
mailto:wien@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,
a* = ax, b*=bx & c*=cx & then
> put
>
>
>
>
>
> -- Původní e-mail ----------
>
>
>
> Od: shamik chakrabarti
>
>
>
> Komu: A Mailing list for WIEN2k users
>
>
>
> Datum: 12. 6. 2020 10:05:37
>
>
>
> Předmět: Re: [Wien
x & then put
-- Původní e-mail --
Od: shamik chakrabarti
Komu: A Mailing list for WIEN2k users
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
rti
>
> Komu: A Mailing list for WIEN2k users
>
> 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
>
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
equat
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,
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
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