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- From: scabuk@cu.edu.tr
- To: forum@abinit.org
- Subject: problem of space group
- Date: Mon, 30 Apr 2007 11:55:50 +0200
Dear abinit users,
Nowdays, I would like to calculated some structure parameters the
orthorhombic phase Amm2 (38) of KNbO3. The lattice constans (a,b,c) and
atomic position are the experimental data (ref. A.W. Hrwat, J. Phy. C:solid
state Phys. vol.6,pp.2559,1973). I try alot of probobility, e.g. I change
the order of lattice constans from (a,b,c) to (c,a,b) and also xred,
yred,zred and changed atomic position, etc. But I couldn't get the space
group Amm2. I can use LDA pseudotantials. Output file was given me the space
group Pmm2 (25). How can I get the space group Amm2 ? Please help!
Thanks in advance.
Best Regards.
e-mail:scabuk@cu.edu.tr
my input file:
#Definition of the k-point grids
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 4 4 4
getwfk -1
#Definition of the unit cell
acell 7.5041 10.7601 10.8092
#rprim 1.0 1.0 0.0
-1.0 1.0 0.0
0.0 0.0 1.0
angdeg 90 90 90
#Definition of the atom types
ntypat 3
znucl 19 41 8
#Definition of the atoms
natom 10
typat 2*1 2*2 6*3
xred
0.0 0.0 0.0138
0.0 0.5 0.5138
0.5 0.0 0.5
0.5 0.5 0.0
0.0 0.0 0.4636
0.0 0.5 0.0364
0.5 0.7524 0.7158
0.5 0.2476 0.7158
0.5 0.2524 0.2158
0.5 0.7476 0.2158
#Definition of the planewave basis set
ecut 35.0
#Definition of the SCF procedure
nstep 1000
toldfe 1.0d-6
output file:
Symmetries : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 5 ixc =
7
lmnmax = 4 lnmax = 4 mband = 26 mffmem =
1
P mgfft = 60 mkmem = 8 mpssoang= 4 mpw =
8647
mqgrid = 1201 natom = 10 nfft = 144000 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 2501 ntypat = 3 occopt =
1
================================================================================
- problem of space group, scabuk, 04/30/2007
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