[Pw_forum] ibrav for orthorhombic space group

[David Foster]

Very thanks
Regards

David Foster

Ph.D. Student of Chemistry

--------------------------------------------
On Fri, 1/10/14, xirainbow <nkxirainbow at gmail.com> wrote:

 Subject: Re: [Pw_forum] ibrav for orthorhombic space group
 To: "PWSCF Forum" <pw_forum at pwscf.org>
 Date: Friday, January 10, 2014, 6:42 AM
 
 Dear David Foster:
           Orthorhombic P = composed
 of P.
           Orthorhombic
 base-centered(bco) = C and A.
           Orthorhombic
 face-centered = F
           Orthorhombic
 body-centered  = I.
           You can find more
 information at here if you can read Chinese.
 http://blog.sina.com.cn/s/blog_5f15ead20100wmjl.html
 
 
 On Fri, Jan 10, 2014 at 2:41 PM, David Foster <davidfoster751 at yahoo.com>
 wrote:
 > Hi everybody
 >
 > Orthorhombic space group (Numbered from 16 to 74) has
 five different kinds of classes starting
 >
 > with "P" "C"  "A"  "F"  "I".
 >
 > P such as 56.Pccn        or 
 57.Pbcm
 >
 > C such as 36.Cmc21  or   37.Ccc2
 >
 > A such as 40.Ama2   or   
 41.Aba2
 >
 > F such as 42.Fmm2       
    or     43.Fdd2
 >
 > I such as 44.Imm2         
 or    45.Iba2
 >
 > My question is about ibrav assignment to above space
 groups.
 >
 >
 > in manual we have:
 >
 > ========================
 >  8          Orthorhombic
 P               
   celldm(2)=b/a
 >               
                
              
 celldm(3)=c/a
 >       v1 = (a,0,0),  v2 =
 (0,b,0), v3 = (0,0,c)
 >
 >   9         
 Orthorhombic base-centered(bco) celldm(2)=b/a
 >               
                
              
 celldm(3)=c/a
 >       v1 = (a/2, b/2,0), 
 v2 = (-a/2,b/2,0),  v3 = (0,0,c)
 >  -9          as 9,
 alternate description
 >       v1 = (a/2,-b/2,0), 
 v2 = (a/2,-b/2,0),  v3 = (0,0,c)
 >
 >  10          Orthorhombic
 face-centered      celldm(2)=b/a
 >               
                
              
 celldm(3)=c/a
 >       v1 = (a/2,0,c/2), 
 v2 = (a/2,b/2,0),  v3 = (0,b/2,c/2)
 >
 >  11          Orthorhombic
 body-centered      celldm(2)=b/a
 >               
                
              
 celldm(3)=c/a
 >       v1=(a/2,b/2,c/2), 
 v2=(-a/2,b/2,c/2),  v3=(-a/2,-b/2,c/2)
 > ===========================
 >
 > so, it is clear that ibrav for "P" is 8, for "I" is 11
 (I am not sure), for "F" is 10.
 >
 > What about "C" and "A"?
 >
 >
 >
 >
 > Regards
 >
 > David Foster
 >
 > Ph.D. Student of Chemistry
 > _______________________________________________
 > Pw_forum mailing list
 > Pw_forum at pwscf.org
 > http://pwscf.org/mailman/listinfo/pw_forum
 
 
 
 -- 
 ____________________________________
 Hui Wang
 School of physics, Henan University of Science and
 Technology, Henan, China
 _______________________________________________
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum