ABINIT Discussion Forums

please someone should help me out, i want to get a parabola curve from my etot vs acell, but what i got was different. this my input file
# =======================================
# Input for tutorial
# MgB2: etotal vs acell curve around equilibrium
# =======================================

#Datasets: etotal vs acell
ndtset 7 acell: 3*5.22 6.05 acell+ 3*0.005

#Cell and atoms definition
#Definition of the unit cell
acell 2*5.8480332760E+00 6.5204008539E+00
angdeg 90 90 120
spgroup 191

# Atomic positions
xred 0.00 0.00 0.00 #Mg1
1/3 2/3 1/2 #B2
2/3 1/3 1/2 #B2

# MgB2 lattice structure
ntypat 2
znucl 12 5
natom 3
typat 1 2 2

nband 20

#Basis definitions
ecut 50.
ecutsm 0.5

#SCF cycle parameters
tolvrs 1.0d-10
nstep 10

#K-points and sym
nsym 0
occopt 1
ngkpt 15 15 15
nshiftk 1
shiftk 0.0 0.0 0.5


#I/O parameters
optforces 2 optstress 1
prtwf 1 prtden 0 prteig 0
getwfk -1
Thanks in anticipation of your assistance

But what did you get? From the quick look, I can see that you mention acell in two lines, one within a loop and one outside the loop. Maybe it's because of this second one that abinit calculated the energy for only one acell.

Igor