ABINIT Discussion Forums

I use abinit to caculate the total energy of Y2O3. After the code running, I get a abnormal echoes of acell: 1.0 1.0 1.0 Bohr.
Following is the detail of input file:
acell 3*20.048
spgroup 206
angdeg 3*90
ntypat 2
znucl 39 8
natom 40
typat 1 1 2
natrd 3
brvltt -1
xred 0.25 0.25 0.25
0.4675 0.0 0.25
0.1087 0.3478 0.1194
ecut 8.0
kptopt 1
ngkpt 4 4 4
nshiftk 2
shiftk 0.25 0.25 0.25
-0.25 -0.25 -0.25
nstep 10
toldfe 1.0d-6
diemac 12.0
I don't know where is the cause of this error in my input file. Can somebody help me out please?
jingjing_lzu

For body-centered cells like space group 206, abinit uses rprim to hold more of the structure data than it does for other cells. If you look in your output at both acell and rprim, you'll find that acell*rprim will give the proper primitive cell.

By the way your ecut of 8.0 looks very small, have you checked convergence on it? What kind of pseudopotentials are you using?

Dear jzwanzig, thanks for your post!
Maybe the ecut is not suitable, I'll check it.
jingjing_lzu