Re: [Wien] optimization of an orthorhombic cell

2017-10-13 Thread Dr. K. C. Bhamu 
Thank you very much Prof. Stefaan!
Yes, I have done a series of calculations and in each step, I got a nice
plot.  I didn't do min_lapw -j  "run -fc"  at the start
and that's why it took much time for each series of calculations.

So, I should have done first "min_lapw -j  "run -fc"
and then should have gone for next steps.


Bhamu


*Van:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens *Dr.
> K. C. Bhamu
> *Verzonden:* vrijdag 13 oktober 2017 14:04
> *Aan:* A Mailing list for WIEN2k users 
> *Onderwerp:* Re: [Wien] optimization of an orthorhombic cell
>
>
>
> Thank you very much for a hint.
>
> I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and
> B/A (orthorh lattice)"  are well optimised then why I do need to optimise
> all of them again.
>
> Now I see, B/A scaling will give us optimised b, then C/A scaling will
> give us optimised C and finally optimised v(=a*b*c) will give us optimised
> "a".
>
> Using optimised a,b,c structure relaxation will be done.
>
>
>
>
>
> I should be fine to optimised an orthorhombic cell.   Is it?
>
>
>
>
>
>
>
>
> Regards
>
> Bhamu
>
>
>
> On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard 
> wrote:
>
> you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
> so what is the problem ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 13. Oktober 2017 00:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] optimization of an orthorhombic cell
>
> Dear List,
>
>
> Could you please help me to get optimize lattice parameters from the
> procedure that I followed as mentioned below:
>
>
>
> The procedure is a four-step task what I am following:
>
> The original lattice parameters were: a, b, c=16.763005, 24.803600,
> 16.320431  >> vol 6785.64777697697 bohr^3.
>
>
> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>
> getting below optimized data:
>  ==
> Lowest point on X-axis is =  -1.615800
> Minimum value of B/A is = 1.455755
> Minimum value of ENE is =   -339059.104498 Ry
>  ==
> Value of A is = 16.85428 bohr  ;8.91890 Ang
> Value of B is = 24.53569 bohr  ;   12.98373 Ang
> Value of C is = 16.40929 bohr  ;8.68342 Ang
>  ==
> Initial value of  B/A is =  1.479663
> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^
>
>
> 2.  Volume optimization using option 1 in "x optimize" and then
> calculating new volume from eplot option.
>
>
> Query: Step two is giving optimized volume but I do not know how to
> calculate lattices parameters from a single volume
> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
> (orthorh lattice)"?
>
>
> The original cell volume and lattice parameters are mentioned at the
> beginning.
>
> and the new volume from step two is: 6815.3427 bohr^3
>
>
>
> The above same query is for the remaining process:
>
> 3. optimization of C/A
>
> 4. optimization of V.
>
>
> *5 At the final step I will do structural relaxation (min_.).
>
>
> Could you please advice me how to proceed?
>
>
>
> Kind regards,
> Bhamu
>
>
>
>
>
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Re: [Wien] optimization of an orthorhombic cell

2017-10-13 Thread Stefaan Cottenier 
No, not really. You have three (unit cell) degrees of freedom: E(a,b,c). Or 
similarly E(V, b/a, c/a)   (with V=a*b*c). The different options in 
optimize_lapw give you a series of unit cells with either different values of V 
(and b/a and c/a constant), different values of b/a (and V and c/a constant) 
and different values of c/a (and V and b/a constant). These are three slices 
through the energy landscape. By finding the energy minimum along one slice, 
fix it, then go on with the next slice, etc. … you can gradually approach the 
absolute energy minimum. It might take several iterations through this scheme 
if your starting cell is far away from the minimum. Best is to start first with 
the degree of freedom that affects energy most (usually the volume).

Stefaan


Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens Dr. K. C. 
Bhamu
Verzonden: vrijdag 13 oktober 2017 14:04
Aan: A Mailing list for WIEN2k users 
Onderwerp: Re: [Wien] optimization of an orthorhombic cell

Thank you very much for a hint.
I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and B/A 
(orthorh lattice)"  are well optimised then why I do need to optimise all of 
them again.

Now I see, B/A scaling will give us optimised b, then C/A scaling will give us 
optimised C and finally optimised v(=a*b*c) will give us optimised "a".
Using optimised a,b,c structure relaxation will be done.


I should be fine to optimised an orthorhombic cell.   Is it?




Regards
Bhamu

On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
so what is the problem ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at]
 im Auftrag von Dr. K. C. Bhamu 
[kcbham...@gmail.com]
Gesendet: Freitag, 13. Oktober 2017 00:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] optimization of an orthorhombic cell

Dear List,


Could you please help me to get optimize lattice parameters from the procedure 
that I followed as mentioned below:



The procedure is a four-step task what I am following:

The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431  
>> vol 6785.64777697697 bohr^3.


1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

getting below optimized data:
 ==
Lowest point on X-axis is =  -1.615800
Minimum value of B/A is = 1.455755
Minimum value of ENE is =   -339059.104498 Ry
 ==
Value of A is = 16.85428 bohr  ;8.91890 Ang
Value of B is = 24.53569 bohr  ;   12.98373 Ang
Value of C is = 16.40929 bohr  ;8.68342 Ang
 ==
Initial value of  B/A is =  1.479663
Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^


2.  Volume optimization using option 1 in "x optimize" and then calculating new 
volume from eplot option.


Query: Step two is giving optimized volume but I do not know how to calculate 
lattices parameters from a single volume
value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh 
lattice)"?


The original cell volume and lattice parameters are mentioned at the beginning.

and the new volume from step two is: 6815.3427 bohr^3



The above same query is for the remaining process:

3. optimization of C/A

4. optimization of V.


*5 At the final step I will do structural relaxation (min_.).


Could you please advice me how to proceed?



Kind regards,
Bhamu





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Re: [Wien] optimization of an orthorhombic cell

2017-10-13 Thread Dr. K. C. Bhamu 
Thank you very much for a hint.

I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and
B/A (orthorh lattice)"  are well optimised then why I do need to optimise
all of them again.


Now I see, B/A scaling will give us optimised b, then C/A scaling will give
us optimised C and finally optimised v(=a*b*c) will give us optimised "a".
Using optimised a,b,c structure relaxation will be done.


I should be fine to optimised an orthorhombic cell.   Is it?




Regards
Bhamu

On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard 
wrote:

> you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
> so what is the problem ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 13. Oktober 2017 00:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] optimization of an orthorhombic cell
>
> Dear List,
>
>
> Could you please help me to get optimize lattice parameters from the
> procedure that I followed as mentioned below:
>
>
>
> The procedure is a four-step task what I am following:
>
> The original lattice parameters were: a, b, c=16.763005, 24.803600,
> 16.320431  >> vol 6785.64777697697 bohr^3.
>
>
> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>
> getting below optimized data:
>  ==
> Lowest point on X-axis is =  -1.615800
> Minimum value of B/A is = 1.455755
> Minimum value of ENE is =   -339059.104498 Ry
>  ==
> Value of A is = 16.85428 bohr  ;8.91890 Ang
> Value of B is = 24.53569 bohr  ;   12.98373 Ang
> Value of C is = 16.40929 bohr  ;8.68342 Ang
>  ==
> Initial value of  B/A is =  1.479663
> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^
>
>
> 2.  Volume optimization using option 1 in "x optimize" and then
> calculating new volume from eplot option.
>
>
> Query: Step two is giving optimized volume but I do not know how to
> calculate lattices parameters from a single volume
> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
> (orthorh lattice)"?
>
>
> The original cell volume and lattice parameters are mentioned at the
> beginning.
>
> and the new volume from step two is: 6815.3427 bohr^3
>
>
>
> The above same query is for the remaining process:
>
> 3. optimization of C/A
>
> 4. optimization of V.
>
>
> *5 At the final step I will do structural relaxation (min_.).
>
>
> Could you please advice me how to proceed?
>
>
>
> Kind regards,
> Bhamu
>
>
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien tps://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
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>
>
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