[Pw_forum] R: Re: metallic BP?

[giacsport at libero.it]

Thanks Paolo!

                     I only wonder if in this case both people working at OCSE 
and at Tokyo University should specify ibrav=2 (cubic, since the structure is 
ZB) or ibrav=4 (rhombohedral, since angles are 60 deg)...   :)

Thanks once more!

Best,
G


>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 04/12/2011 11.05
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] metallic BP?
>
>
>On Dec 4, 2011, at 2:11 , giacsport at libero.it wrote:
>
>> In my first attempt I was using the Primitive Cell of BP consisting  
>> of two
>> atoms. It is a rhombohedral cell, a=b=c=6.06 Bohr   and  
>> alpha=beta=gamma=60 deg
>> (ibrav=  4, celldm(1) =6.06, celldm(3)=1)
>>
>>  B  0.0000  0.0000  0.0000
>>  P  1.1373  1.1373  1.1373
>> -2  0.0000  2.2745  2.2745
>> -2  2.2745  0.0000  2.2745
>> -2  2.2745  2.2745  0.0000
>>
>> (first 2 lines atomic coordinates, last three the lattice vectors)
>> reported in the Supplementary Materials of THE JOURNAL OF CHEMICAL  
>> PHYSICS
>> 123, 174101 (2005)
>
>the authors are for sure working at OCSA: Office for Complication of  
>Simple Affairs.
>The above structure is known to everybody not working at OCSA as  
>"zincblende":
>fcc lattice with two atoms.
>>
>
>
>P.
>---
>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>