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- From: kxyhu@yahoo.com.cn
- To: forum@abinit.org
- Subject: build crystal structue
- Date: Tue, 8 Jul 2003 15:52:40 +0200
Hi everyone,
I am a new user of abinit. My material is SrBi2Ta2O9. In the input file the
"spgroup" is 36 but in the output files the space group is 38. Moreover the
Angles of the primitive cell are 90, 90, 24.89462,but in the output file the
Angles are 9.00000000E+01 9.00000000E+01 8.99822201E+01 degrees. Could you
please help me. my input files is below:
#Definition of the k-point grids
kptopt 1
kptrlatt 6 0 0
0 6 0
0 0 6
#Definition of the unit cell
acell
10.43926 10.44250 47.3089
brvltt -1
angdeg 90 90 90
spgaxor 6
#Definition of the atom types
ntype 4
znucl 38 83 73 8
spgroup 36
#Definition of the atoms
natom 28
natrd 8
type 1 2 3 4 4 4 4 4
xred
0.0 0.2567 0.0
0.4634 0.7764 0.19996
0.5104 0.7480 0.41482
0.5248 0.2892 0.0
0.5219 0.699 0.34187
0.7381 0.9923 0.25076
0.7554 0.9867 0.06964
0.7909 0.9807 0.58359
#Definition of the planewave basis set
ecut 15
#Definition of the SCF procedure
nstep 30
toldfe 1.0d-8
diemac 5.0
My output file includes the following information:
Symmetries : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 7 lnmax = 7 mband = 96 mffmem =
1
mgfft = 180 mkmem = 36 mpssoang= 3 mpw =
7194
mqgrid = 1201 natom = 28 nfft = 131220 nkpt =
36
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntype = 4 occopt =
1
================================================================================
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 8.99822201E+01 degrees
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 5.2196300 5.2212500 0.0000000 G(1)= 0.0957922 0.0957625
0.0000000
R(2)= -5.2196300 5.2212500 0.0000000 G(2)= -0.0957922 0.0957625
0.0000000
R(3)= 0.0000000 0.0000000 47.3089000 G(3)= 0.0000000 0.0000000
0.0211377
Unit cell volume ucvol= 2.5786183E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 8.99822201E+01 degrees
- build crystal structue, kxyhu, 07/08/2003
- B32 structure, Bautista Hernandez Alejandro, 07/09/2003
- Re: [abinit-forum] build crystal structue, Masatake Takahashi, 07/14/2003
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