Did you do a structure optimization (runsp -min ) ???
This is probably mandatory !
> Total energy is 516 meV greater than the previous case.
You mean more negative (or the absolute value is "greater") ?
We usually say the total energy of a more stable configuration is more
negative
The 5
The first BVS number is for the lattice you used, the second is an
approximate estimate for an expanded lattice with the typical PBE
expansion. You can/should put into a file ".latcalib" (note the "." at the
front) the linear expansion/contraction for the DFT optimized volume.
The numbers you have
To obtain reasonable results you have to be fully consistent with
everything, e.g. RMT, RKMAX, U's etc.
On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak wrote:
>
> Dear users,
>
> I am calculating the cohesive energy of a series of transition metal (TM)
> oxides and I have the following questions:
Dear users,
I am calculating the cohesive energy of a series of transition metal (TM)
oxides and I have the following questions: because the energy of the TMO is
calculated within the LDA+U framework should I use the same LDA+U for the
free atoms? Does it make sense to subtract LDA+U/GGA+U ener
Dear Prof. Peter and Laurence,
I am really thankful for your valuable suggestions.
*Prof. Laurence::*
These are the bond-valence sums, I am getting
Atom 1 equiv 1 Sr Bond-Valence Sum 2.402.58
Atom 2 equiv 1 Co Bond-Valence Sum 3.033.20
Atom 3 equiv 1 O O1
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