Re: [vesta-discuss] How calculate the vector components Modulus along crystallographic axes??

[Koichi Momma]

Hi José,

The cartesian coordinate system in VESTA is chosen as x parallel to a-axis, y parallel to (001) plane (a-b plane), and z perpendicular to (001) plane.

The modulus along crystallographic axes, ma, mb, bc, are represented with respect to a lattice vector [u v w] as ma=u/a, mb=v/b, bc=w/c.

Best regards,

Koichi


José Gadelha wrote on 10/14/16 6:57 AM:
> Hello all,
>
> I have the cartesian coordinates of a set of vectors and I have to put those vectors in a monoclinic cell. I would like to do that editing the .vesta input file, i.e, using the VECTR flag. Therefore I have to convert the vectors from cartesian coordinates to "Modulus along the crystallographic axes" representation.
>
> For example, my monoclinic unit cell has the following crystal lattice vectors (in cartesian axis):
>
> 11.8397939310 0.0000000000 0.0000000000
> -3.2701213060 6.9905278260 0.0000000000
> 0.0000000000 0.0000000000 11.3391908680
>
> So, the cell parameter are a = 11.8397939310; b = 7.71759 ; c = 11.33919 and gamma = 115.0699.
>
> If I use a vector with the following cartesian coordinates :
> -0.03033 -0.00851 -0.03219
> the Vesta calculates the modulus along crystallographic axes as:
> -0.03431 -0.00940 -0.03219.
>
> How can I calculate these vector components which is shown in the Vesta program?
>
> Best regards,
>
> --
> José Gadelha
> PhD Student, Physics-Department
> UFC Fortaleza
> Brasil
> --
>
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--
Koichi Momma
National Museum of Nature and Science
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[Koichi Momma]

My previous mail was partly wrong.

Relations between modulus along crystallographic axes, ma, mb, bc, and a lattice vector [u v w] are u=ma/a, v=ma/b, w=ma/c.

Best regards,

Koichi


Koichi Momma wrote on 10/17/16 5:47 PM:

[Nadire Nayir]

Dear Koichi,

I try to understand the tag of VECTS in vesta file. I think it refers to a scale factor but I did not achieve its exact value. Would you please explain me how to calculate the value given under the title of "VECTS".

With best regards,

Nadire

17 Ekim 2016 Pazartesi 11:47:10 UTC+3 tarihinde K.M. yazdı:

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