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[abinit-forum] problem with unit cell of Cristobalite


Chronological Thread 
  • From: Andrey Chibisov <andreichibisov@yandex.ru>
  • To: forum@abinit.org
  • Subject: [abinit-forum] problem with unit cell of Cristobalite
  • Date: Wed, 22 Oct 2008 09:04:14 +0400

Can you help me with unit cell of Cristobalite?
Data for Cristobalite from site http://rruff.geo.arizona.edu/AMS/amcsd.php
(American Mineralogist Crystal Structure Database) is:

Title Cristobalite
Lattice type F
Space group name Fd-3m
Space group number 227
Setting number 1

Lattice parameters
a b c alpha beta gamma
7.16600 7.16600 7.16600 90.0000 90.0000 90.0000
Unit-cell volume = 367.985229
Structure parameters
x y z g B
1 Si Si 0.12500 0.12500 0.12500 1.000 3.335
2 O O 0.00000 0.00000 0.00000 1.000 7.146

In the input abinit file I write:
spgroup 227
For the primitive vectors of the lattice form a FCC lattice:
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
However the abinit gives out:
Unit cell is not primitive?
In what is my error?

--
Andrey Chibisov.
Candidate of Science,
Structural Ceramics Laboratory
Institute of Geology and Nature Management
Far Eastern Branch of Russian Academy of Sciences



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