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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Could you please show your output file too ?
From your input I guess that Abinit understands your cell as having three atoms:
 0.1250  0.1250  0.1250  #Mg  -> Mg
 0.8750  0.8750  0.8750  #Mg -> Al
 0.5000  0.5000  0.5000  #Al    -> O
Plus all atoms created from your spgroup input. Yet likely not the expected ones.
Obvisouly I can mistake...
Best 

PMA

On Jan 20, 2008 5:26 PM, < bagher_193@yahoo.co.uk> wrote:

Dear ABINIT user
When I calculate the optimal lattice parameter of MgAl2O4. The final results are:
acell1=1.261705782E00Bohr
acell2=1.2619705475E00Bohr
However, I can not figure out this number compare to input acell=15.231199Bohr for MgAl2O4.
I wonder, if possible, could someone let me know what is the problem, I appreciated for your reply
Best Wishes
Bagher

The input file is as followers:

ndtset 2
optcell 1
ionmov  3
ntime  10
dilatmx 2.0
ecutsm  0.5
kptopt 1
nshiftk 4
shiftk  0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5
ngkpt1  2 2 2
getwfk -1
spgroup 227
brvltt -1
acell 3*15.231199
ntypat 3
znucl 12 13 8
natom 14
natrd 3
typat 1*1 1*2 1*3
xred
 0.1250  0.1250  0.1250  #Mg
 0.8750  0.8750  0.8750  #Mg
 0.5000  0.5000  0.5000  #Al
 0.5000  0.7500  0.7500  #Al
 0.7500  0.7500  0.5000  #Al
 0.7500  0.5000  0.7500  #Al
 0.2632  0.2632  0.2632  #O
 0.7367  0.7367  0.7367  #O
 0.7367  0.5132  0.5132  #O
 0.2632  0.9867  0.9867  #O
 0.9867  0.9867  0.2632  #O
 0.5132  0.5132  0.7367  #O
 0.5132  0.7367  0.5132  #O
 0.9867  0.2632  0.9867  #O
ecut  30.0
nstep 40
toldfe 1.0d-6
diemac 12.0

-- 
Pierre-Matthieu Anglade