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[abinit-forum] alpha-U structure


Chronological Thread 
  • 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



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