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- From: xd0533@163.com
- To: forum@abinit.org
- Subject: M-type YTaO4 symmetry
- Date: Tue, 25 Mar 2008 02:40:13 +0100
Dear users;
I find the abinit cannot recongnize the space group of M-type YTaO4.The
space group of M-type YTaO4 is I2(spgroup 5) and the atoms coordinate
originate from Acta Cryst.(1967).23,939(written by G.M.Wolten).But My input
file is following as:
#Optimization of the lattice parameters
optcell 2
ionmov 3
ntime 60
dilatmx 1.05
tolmxf 1.0d-4
ecutsm 0.5
#Definition of the k-point grids
occopt 1
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 3 3 3
#Definition of the unit cell
acell 9.9003 20.5848 9.5545
angdeg 69.3474 69.3474 115.132
#Definition of the atom types
ntypat 3
znucl 39 73 8
#Definition of the atoms
natom 12
typat 2*1 2*2 8*3
xred
-0.476000 0.476000 0.000000 #Y
0.262000 0.738000 -0.500000
0.000000 0.000000 0.000000 #Ta
-0.214000 0.214000 0.500000
0.107500 0.407500 0.058900 #O
-0.081800 0.718200 -0.064000
0.745100 0.761100 -0.560800
0.482800 1.142800 -0.559000
-0.407500 -0.107500 -0.058900
-0.718200 0.081800 0.064000
-0.761100 -0.745100 0.560800
-1.142800 -0.482800 0.559000
#Definition of the planewave basis set
ecut 40 # Maximal kinetic energy cut-off, in Hartree
ixc 2
#Definition of the SCF procedure
nstep 50
toldfe 1.0d-9
diemac 2.0
The abinit cannot recognize space group.Can someone tell me what is
wrong?Thanks in advance.
- M-type YTaO4 symmetry, xd0533, 03/25/2008
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