I did not add RLOs at all.
For sure not for light elements like O and F.
This option is in particular for semicore p states of heavy elements,
but maybe for Bi-p it is ok.
In any case, if case.inso, in1, in2, in0 are identical for mbj-lda and
mbj-pbe, the results must be identical.
Am
Using your struct file I tested the gaps. The results are exactly as
expected:
psi11:/psi11/pblaha/test> grepline :gap '*scf' 1
in 6 files:
lda.scf::GAP (global) : 0.243291 Ry = 3.310 eV (accurate value if
proper k-mesh)
pbe.scf::GAP (global) : 0.257682 Ry = 3.506 eV (accurate
As I said before:
The first question is: why is LDA+mBJ and PBE#mBJ not identical ??
What is :DIS of all your calculations ?
My guess is that they are not converged (just 40 default iterations,
just default convergence ?)
We do not know enough about your compound (except that it contains Bi),
Dear Dr. Blaha,
1. Case: I get 4.85 eV for LDA and then MBJ without SO (4.77 eV with SO)
2. Case: I get 4.74 eV for PBE and then MBJ without SO (4.79 eV with SO)
In the 1. case band gap decreases with SO, but in the 2. case band gap
increases.
I use Emax=5 eV for both calculations.
As far as
Do you get identical gaps for:
LDA and then MBJ (no SO)
PBE and then MBJ (no SO) ???
If you did everything right, there is no reason why adding SO at the end
should give a different result.
Probably some other mistake ... ?
Am 11.05.2024 um 17:32 schrieb Yakup Boran:
Dear Dr Blaha,
Dear Dr Blaha,
I think I did not write clear enough.
The calculation was done by following:
1. I did regular scf calculation with LDA
2. I added mBJ on it.
3. Then I added SOC.
I repeated the same calculation with PBE.
Thank you
11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha
şunu yazdı:
No.
These 2 calculations should be exactly the same.
What matters is only: XC_MBJ
Everything in parenthesis is only a comment to give you a few common
options.
Am 11.05.2024 um 16:00 schrieb Yakup Boran:
Dear Dr Blaha,
Thank you for your response.
———
case.in0 for LDA is
TOT
Dear Dr Blaha,
Thank you for your response.
———
case.in0 for LDA is
TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
R2V IFFT (R2V)
30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
NCON n
——-
Case.in0 for PBE
TOT XC_MBJ (
I'm not quite sure I understand what you did.
You are always using mBJ (for VX), but how do you mix in LDA or PBE ?
By default we use LDA for VC, (and anything for EX and EC, since this is
not important).
Usually, the choice of VC has only a small effect (as compared to VX).
Please show
Dear Wien2K users,
I am running a calculation for a Bi-containing compound with a tetragonal
structure type. I used LDA with mBJ, and then, due to the heavy Bi atom, I
did the SOC calculation. The calculated band gap energy with SOC is smaller
than without SOC. I checked the literature, and the
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