Dear Prof Laurence,
I followed your advice and ran the simulations using PBEsol and then using SCAN
afterwards.
The calculation of the thermal transition energy using PBE and PBEsol give
close results (0.46 eV vs 0.38 eV respectively) but using SCAN I’m getting a
very small result (0.09 eV).
You have a lot more work to do!
1) mBJ is tuned to give good band gaps. However, it does not give
valid total energies. Since you need good total energies you cannot
use it.
2) PBE is OK (with the other errors you will have), although SCAN is
better. I would consider SCAN + PBEsol for the
Dear Prof Laurence,
You say that Wien2k does not attempt to do any of the charged cell corrections
that are in the literature, so besides the alignment of the electrostatic
potential (or aligning the core states, as you suggested) are there other
correction terms that must be taken into
What you are trying to do is generate an estimate of the energy dV*Q where
dV is the potential offset, and Q is your charge. The atoms by the charged
defect will not be close to the same as the bulk, you want one which is far
enough away that it is a viable reference state. You then compare this
Dear Prof Laurence,
First of all, thank you for stepping into the discussion and for clarifying the
difference between a pseudo-potential calculation and an all-electron code in
this situation.
Can I then use the core energies obtained using for example "grep :1S case.scf”?
By the way, I have
Dear Professor Laurence Marks,
Thanks for your suggestion.
Will it be better to compute the offset with electrostatic potentials
method for compounds containing small atoms like N, O etc. (special case H)
since only 1S core energies are available in these cases? I through
"preferred method" in
I think this conversation has gone in an incorrect direction. What you are
trying to do is align the relative energies/potential as there is an offset
due to subtraction of the mean inner potential (to avoid singularities)
that is different for charged and non-charged cells.
With a
Thank you very much for your help!
Best regards,
Marcelo
> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas wrote:
>
> --> Since I need to calculate the electrostatic potential, is following
> method the correct approach? Is it also correct for spin polarized
> calculations?
> For electrostatic
--> Since I need to calculate the electrostatic potential, is following
method the correct approach? Is it also correct for spin polarized
calculations?
*For electrostatic potentials you should be using case.vcoul. I don't think
that the magnetic order matters here since there is only one output
Dear Alay,
Thank you very much for your help!
I am able to use your method to select the appropriate plane and the number of
points in that plane to be calculated using lapw5.
I just not entirely sure that I correctly understood the rest of the procedure
by reading the user’s guide.
Since I
Hello Marcelo,
You may do this by selecting an appropriate atom centered plane (with
reasonable width) and then setting npy = 1 in case.in5 before running
lapw5. See section 8.13.3 of the userguide for more details.
Best Regards,
Alay
On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa
wrote:
>
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