rum";
Subject: [Pw_forum] Binding Energy for H2O with PAW
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 use
Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
-- Original --
From: "Felix Brockherde";
Date: Fri, Feb 26, 2016 09:31 PM
To: "Pw_forum";
Subject: [Pw_forum] Binding Energy for H2O with P
Dear Felix,
First of all, the "hydrogen becomes metallic" probably means that you
should apply spin polarisation as you have only one atom. Please remember
that the absolute energies do not make sense, the total energy of the atom
should be calculated by removing the energy difference betwe
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
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 val
