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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Thank you Xavier,

but in that case I don't understand  why the attached input file for 
Faujasite fails. ABINIT finds 144 atoms while my cell (cubic cell) 
contains 576. The  procedure I follow is the same as what I would do 
with a Silicon cubic cell containing 8 atoms.

Thanks n advance for the help.

Xenophon



Xavier Gonze wrote:
> On 18 Mar 2010, at 21:15, Xenophon Krokidis wrote:
>
> > Dear All,
> >
> > does anyone know how symmetry is defined for space groups that have 
> > alternative descriptions e.g. origin 2 or even special directions ?
> >
> > For example space group 203 ?
> >
> > Thanks a lot,
> >
> > Xenophon
> >
> > <Xenophon_Krokidis.vcf>
>
>
> Dear Xenophon,
>
> Moved to the forum :
> http://forum.abinit.org/viewtopic.php?f=8&t=148
>
> Best wishes,
> Xavier
# FAU
 acell 25.028 25.028 25.028 Angstr
 rprim    1.0000000000   0.0000000000   0.0000000000              
          0.0000000000   1.0000000000   0.0000000000              
          0.0000000000   0.0000000000   1.0000000000              
 chkprim 0
 ecut 150.0 eV
 ecutsm 13.6057 eV
 ionmov 0
 nkpt 1
 kpt  0.0 0.0 0.0
 kptopt 0
 nstep 50
 ixc 1
 nband  2064
 nsppol 1
 natom 576
 spgroup 203
 spgorig 2
 natrd 6
 ntypat 3
 occopt 1
 prtden 1
 toldfe 0.000001 Hartree
 typat 1 2 3 3 3 3
 xred 0.947091 0.12457 0.03509
 0.94648 0.03671 0.12309
 0.890099 0.0002 0.1054
 0.997499 0.995901 0.1445
 0.9679 0.073 0.068
 0.929399 0.0772 0.1761
 znucl 14 13 8

data_FAU
_audit_creation_date           2010-03-19
_audit_creation_method         'MAPS 3.2'
_symmetry_space_group_name_H-M 'F d -3 :2'
_symmetry_Int_Tables_number    203
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/4,-y+1/4,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
z,x,y
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
-z+1/4,x,-y+1/4
y,z,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
-y+1/4,-z+1/4,x
-x,-y,-z
x-1/4,y-1/4,-z
-x,y-1/4,z-1/4
x-1/4,-y,z-1/4
-z,-x,-y
z-1/4,x-1/4,-y
-z,x-1/4,y-1/4
z-1/4,-x,y-1/4
-y,-z,-x
-y,z-1/4,x-1/4
y-1/4,-z,x-1/4
y-1/4,z-1/4,-x
x,y+1/2,z+1/2
-x+1/4,-y+3/4,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
z,x+1/2,y+1/2
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
-z+1/4,x+1/2,-y+3/4
y,z+1/2,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
-y+1/4,-z+3/4,x+1/2
-x,-y+1/2,-z+1/2
x-1/4,y+1/4,-z+1/2
-x,y+1/4,z+1/4
x-1/4,-y+1/2,z+1/4
-z,-x+1/2,-y+1/2
z-1/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
z-1/4,-x+1/2,y+1/4
-y,-z+1/2,-x+1/2
-y,z+1/4,x+1/4
y-1/4,-z+1/2,x+1/4
y-1/4,z+1/4,-x+1/2
x+1/2,y,z+1/2
-x+3/4,-y+1/4,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
z+1/2,x,y+1/2
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
-z+3/4,x,-y+3/4
y+1/2,z,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
-y+3/4,-z+1/4,x+1/2
-x+1/2,-y,-z+1/2
x+1/4,y-1/4,-z+1/2
-x+1/2,y-1/4,z+1/4
x+1/4,-y,z+1/4
-z+1/2,-x,-y+1/2
z+1/4,x-1/4,-y+1/2
-z+1/2,x-1/4,y+1/4
z+1/4,-x,y+1/4
-y+1/2,-z,-x+1/2
-y+1/2,z-1/4,x+1/4
y+1/4,-z,x+1/4
y+1/4,z-1/4,-x+1/2
x+1/2,y+1/2,z
-x+3/4,-y+3/4,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
z+1/2,x+1/2,y
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
-z+3/4,x+1/2,-y+1/4
y+1/2,z+1/2,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
-y+3/4,-z+3/4,x
-x+1/2,-y+1/2,-z
x+1/4,y+1/4,-z
-x+1/2,y+1/4,z-1/4
x+1/4,-y+1/2,z-1/4
-z+1/2,-x+1/2,-y
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y-1/4
z+1/4,-x+1/2,y-1/4
-y+1/2,-z+1/2,-x
-y+1/2,z+1/4,x-1/4
y+1/4,-z+1/2,x-1/4
y+1/4,z+1/4,-x
_cell_length_a    25.028
_cell_length_b    25.028
_cell_length_c    25.028
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Si   Si    0.94709    0.12457    0.03509
  Al   Al    0.94648    0.03671    0.12309
   O    O    0.89010    0.00020    0.10540
   O    O    0.99750    0.99590    0.14450
   O    O    0.96790    0.07300    0.06800
   O    O    0.92940    0.07720    0.17610
begin:vcard
fn:Xenophon Krokidis
n:Krokidis;Xenophon
org:Scienomics
adr:;;17 square Edouard VII;Paris;;75009;France
email;internet:Xenophon.Krokidis@Scienomics.com
title:Managing Director
tel;work:+33 (0)1 53 43 51 05
tel;fax:+ 33 (0)1 53 43 92 92
tel;cell:+33 (0)6 76 68 06 47
version:2.1
end:vcard