Dear Felix.
Is "binding energy" the same as (negative) "atomization energy" in this
context? Should be quite possible with PAWs.
Regards,
Jess
On 02/26/2016 02:31 PM, Felix Brockherde wrote:
Dear all,
We would like to calculate the binding energy for non-equilibrium H2O
geometries with PAW pseudo potentials.
The initial thought was to calculate the single-atom energies.
However, for H the system becomes metallic. We used smearing but the
results seem too far from the experimental value for us to use them
(-0.91784682 Ry).
Now, we would like to calculate the binding energy by separating the
H2O molecule as far as necessary. We would thus avoid inaccuracies
caused by smearing because it is not a metallic system. However, when
pulling H2O apart, the DFT calculations do not converge.
Can anybody help with either how to get the separated H2O converged or
a different approach to get the binding energy with PAW pseudo potentials?
We used PWSCF v.5.1.1 and I attached an input file where QE does not
converge.
Best regards,
Felix Brockherde
TU Berlin
&CONTROL
calculation = 'scf',
wfcdir = 'tmp',
pseudo_dir = '/home/user/pseudo_potentials',
tprnfor = .true.,
prefix = 'prefix',
tstress = .false.,
outdir = './',
wf_collect = .true.,
/
&SYSTEM
nat = 3,
ntyp = 2,
ecutwfc = 90,
ecutrho = 360,
celldm(1) = 30,
ibrav = 1,
/
&ELECTRONS
/
ATOMIC_SPECIES
H 1.00794 H_pbe-kjpaw_psl.0.1.UPF
O 15.9994 O_pbe-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS alat
O 0.5 0.3 0.5
H 0.5 0.7 0.3
H 0.5 0.7 0.7
K_POINTS automatic
1 1 1 0 0 0
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
