[Pw_forum] Input file for MgB2C2.

[Huiqun Zhou]

You should have already got the crystal structure from the information
you provided, haven't you?

1/2a = 5.461
1/2b = 4.7305
c = 7.459

And because your structure is base centered orthorhombic (bco),
so your ibrav = 9.

Hope this help you.

zhou huiqun
@earth sciences, nanjing university, china


----- Original Message ----- 
From: "Hongsheng Zhao" <zhaohscas at yahoo.com.cn>
To: <pw_forum at pwscf.org>
Sent: Sunday, July 17, 2011 3:54 PM
Subject: Re: [Pw_forum] Input file for MgB2C2.


On 07/17/2011 02:38 PM, Eyvaz Isaev wrote:
>
>  > I want to construct the corresponding crystal structure information for
>  > pwscf based on the above content. Any hints?
>
> You have all the information to build the crystal structure. Please read
> carefully the page info.

I've some puzzles on which are the lattice vectors should be used for
this case.  In detail, you can find the following information from the
webpage: http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html

-----------------
   Primitive Vectors:
A1 =  ½ a X - ½ b Y
A2 =  ½ a X + ½ b Y
A3 =  c Z
---------------------

On the other hand, you can find the following information from within
the mgb2c2.pos file downloaded from here:
http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos:

--------------
Primitive vectors
a(1) =   5.46100000 -4.73050000  0.00000000
a(2) =   5.46100000  4.73050000  0.00000000
a(3) =   0.00000000  0.00000000  7.45900000
--------------

So in this case, what's the lattice vectors should I used to construct
the unit cell, i.e., the [a(1),a(2), a(3)] or the [a,b,c] should be used?

Furthermore, you can find fourty basis vectors listed for MgB2C2 on the
webpage: http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html.  What's
the usage of these basis vectors?

Regards
>
> Bests,
> Eyvaz.
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping
> University, Sweden
> Theoretical Physics Department, Moscow State Institute of Steel &
> Alloys, Russia,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> ------------------------------------------------------------------------
> *From:* Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> *To:* PWSCF Forum <pw_forum at pwscf.org>
> *Sent:* Sunday, July 17, 2011 7:24 AM
> *Subject:* [Pw_forum] Input file for MgB2C2.
>
> Hi all,
>
> I obtain the xyz format crystal structure information for MgB2C2 - with
> the spacegroup of Cmca (#64) - from the following webpage:
>
> http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos
>
>
>
> I want to construct the corresponding crystal structure information for
> pwscf based on the above content. Any hints?
>
> Regards
> --
> Hongsheng Zhao <zhaohscas at yahoo.com.cn <mailto:zhaohscas at yahoo.com.cn>>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
>
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-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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