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- From: Doru Torumba <doru.torumba@cea.fr>
- To: forum@abinit.org
- Subject: [abinit-forum] alpha-U structure
- Date: Tue, 9 Dec 2008 14:20:27 +0100 (CET)
Dear Abinit users,
I am trying to create the alpha-U structure, but for some reason I do not get
the correct space group (Cmcm, #63). In this structure there are 2 atoms per
unit cell. Atomic positions are (y,-y,-1/4) and (-y,y,1/4) in units of Bravais
lattice vectors defined by (a/2,-b/2,0), (a/2,b/2,0), (0,0,c). Instead I get
the space group P2_1/m (#11). Most probably I am overlooking something
obvious, but I can't figure out what. Suggestions are welcome :)
#Definition of the unit cell
acell 5.39 11.1034 9.3247
rprim 0.5 0.5 0.0 # primitive vectors
-0.5 0.5 0.0
0.0 0.0 1.0
#Definition of the atom types
ntypat 1 # No of atom types
znucl 92
#Definition of the atoms
natom 2 # No of atoms in the cell
typat 1 1 # Type of each atom
xred
0.10 -0.10 -0.25
-0.10 0.10 0.25
#Definition of the planewave basis set
ecut 35
pawecutdg 40
#Exchange-correlation functional
ixc 11 #GGA (PBE)
#Definition of the k-point grid
kptopt 1
ngkpt 2 2 2
tsmear 0.001
#Spin polarization
nsppol 1
#Definition of occupation numbers
occopt 3
nband 40
#Definition of the SCF procedure
nstep 100
usepaw 1
toldfe 1.0d-6
iscf 7
- [abinit-forum] alpha-U structure, Doru Torumba, 12/09/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] alpha-U structure, Josef W. Zwanziger, 12/09/2008
- RE: [abinit-forum] alpha-U structure, TORUMBA Doru 218423, 12/09/2008
- Re: [abinit-forum] alpha-U structure, Josef W. Zwanziger, 12/09/2008
- RE: [abinit-forum] alpha-U structure, TORUMBA Doru 218423, 12/09/2008
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