[Pw_forum] Input file for MgB2C2.

[GAO Zhe]

Or, you can use the structrue information like below, after all, it may be easier for you when you do not have or do not want to have crystallography knowledge:
Coll Code   79587
Rec  Date   1996/10/14
Chem Name   Magnesium Boride Carbide (1/2/2)
Structured  Mg B2 C2
Sum         C2 B2 Mg1
Title       Mg B2 C2, a new graphite-related refractory compound
Author(s)   Woerle, M.;Nesper, R.
Reference   Journal of Alloys Compd.
            (1994), 216, 75-83
Unit Cell   10.922(2) 9.461(2) 7.459(1) 90. 90. 90.
Vol         770.76
Z           16
Space Group C m c a
SG Number   64
Cryst Sys   orthorhombic
Atom  #   OX   SITE      x           y           z           SOF      H
 Mg   1  +0    8 d   0.15343(6)  0           0              1.         0   
 Mg   2  +0    8 f   0           0.27981(6)  -.0113(1)      1.         0   
 B    1  +0    8 e   0.25        0.0946(2)   0.25           1.         0   
 B    2  +0    8 f   0           0.5886(2)   0.2760(3)      1.         0   
 B    3  +0    16 g  0.1278(2)   0.3415(1)   0.2438(2)      1.         0   
 C    1  +0    8 e   0.25        0.9271(2)   0.25           1.         0   
 C    2  +0    8 f   0           -.0792(2)   0.2314(2)      1.         0   
 C    3  +0    16 g  0.1245(2)   0.1750(1)   0.2231(1)      1.         0   

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-07-17 15:54:23，"Hongsheng Zhao" <zhaohscas at yahoo.com.cn> wrote:

>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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>>
>>
>>
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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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