[Pw_forum] Input file for MgB2C2.

GAO Zhe flux_ray12 at 163.com
Sun Jul 17 10:30:11 CEST 2011


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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>Pw_forum mailing list
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