[Pw_forum] Input file for MgB2C2.

[Hongsheng Zhao]

On 07/17/2011 04:30 PM, GAO Zhe wrote:
> 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

 From where do you obtain these informations?

Regards
>
>
> 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
>>>
>>>  _______________________________________________
>>>  Pw_forum  mailing  list
>>>  Pw_forum at pwscf.org  <mailto:Pw_forum at pwscf.org>
>>>  http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>>
>>>  _______________________________________________
>>>  Pw_forum  mailing  list
>>>  Pw_forum at pwscf.org
>>>  http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>--
>>Hongsheng  Zhao  <zhaohscas at yahoo.com.cn>
>>School  of  Physics  and  Electrical  Information  Science,
>>Ningxia  University,  Yinchuan  750021,  China
>>_______________________________________________
>>Pw_forum  mailing  list
>>Pw_forum at pwscf.org
>>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China