Calculation of energy of diatomic molecules
Posted: Tue Jan 16, 2018 10:52 am
My version of ABINIT is 6.12.3. I have calculated the dependences of energy from distance
between two atoms for different diatomic molecules: H2, O2, N2, I2, IN…etc. It turns out that
found atomisation energy are too high almost for all molecules and PP.
Maybe I do something wrong? Do they exist - PPs that correctly describe energy-distance curves
near potential minimum and for sufficiently large distance from this minimum. If it is possible,
please inform me where I can receive energy-distance dependences for MD calculations?
# O2 molecule in a big box
ndtset 50
xcart: -0.5 -0.5 -0.5
0.5 0.5 0.5
xcart+ -0.06 -0.06 -0.06
0.06 0.06 0.06
getwfk -1
nband 6
chksymbreak 0
#------------------------
acell 20 20 20
ntypat 1
znucl 8
natom 2
typat 1 1
ecut 30.0
kptopt 0
nkpt 1
nstep 40
toldfe 1.0d-6
diemac 2.0
optforces 1
between two atoms for different diatomic molecules: H2, O2, N2, I2, IN…etc. It turns out that
found atomisation energy are too high almost for all molecules and PP.
Maybe I do something wrong? Do they exist - PPs that correctly describe energy-distance curves
near potential minimum and for sufficiently large distance from this minimum. If it is possible,
please inform me where I can receive energy-distance dependences for MD calculations?
# O2 molecule in a big box
ndtset 50
xcart: -0.5 -0.5 -0.5
0.5 0.5 0.5
xcart+ -0.06 -0.06 -0.06
0.06 0.06 0.06
getwfk -1
nband 6
chksymbreak 0
#------------------------
acell 20 20 20
ntypat 1
znucl 8
natom 2
typat 1 1
ecut 30.0
kptopt 0
nkpt 1
nstep 40
toldfe 1.0d-6
diemac 2.0
optforces 1