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optimal lattice parameter (acell1)


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  • From: bagher_193@yahoo.co.uk
  • To: forum@abinit.org
  • Subject: optimal lattice parameter (acell1)
  • Date: Sun, 20 Jan 2008 17:26:50 +0100

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



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