Hi,
Do you have also a proper case.indm(c) for lapwdm? Are you sure that the
orb and lapwdm packages were executed (check :log or case.dayfile)?
The best is maybe that you attach case.scf such that we can see what's
going on.
F. Tran
On Sun, 29 Nov 2015, Jihoon Park wrote:
Dear Dr. Tran,
I have adapted natorb, iatom, etc. to all of my calculations as already given
in my previous e-mail as an example.
Since I tried to look the difference of energies between small U and large U,
the U values varied from 0.07 to 0.29 eV.
All my best,
Jihoon Park
On Thu, Nov 26, 2015 at 10:53 AM, <t...@theochem.tuwien.ac.at> wrote:
Did you adapt natorb, iatom, etc. to your particular case?
Also, 0.07 Ry is a very small U which is one order of
magnitude smaller than usual values.
F. Tran
On Thu, 26 Nov 2015, Jihoon Park wrote:
Dear users,
This is my case.inorb file.
1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
1 nsic 0..AMF, 1..SIC, 2..HFM
0.07 0.00 U J (Ry) Note: we recommend to use U_eff =
U-J and J=0
0.07 0.00 U J
If there is any problem, please give me some advice.
And if my case.inorb is correct, I think the step-by-step procedure
for this
calculation is wrong.
Please give me any possible reasons for the same calculated total
energies
for different U values.
All my best,
Jihoon Park
On Thu, Nov 26, 2015 at 9:37 AM, Jihoon Park
<maximumenergyprod...@gmail.com> wrote:
Yes, I used it.
On Wed, Nov 25, 2015 at 1:15 PM, <t...@theochem.tuwien.ac.at>
wrote:
Did you use run calculation with the -orb flag:
runsp_lapw -orb
On Wed, 25 Nov 2015, Jihoon Park wrote:
Dear users,
I have tried to add GGA+U with different
U values, but always get the same total
energies.
The steps that I did are as follows:
1. Do spin-polarized calculation.
2. setup spin-orbit coupling and orbital
pot (DFT+U) together.
3. Run
This procedure is very simple and
straightforward, but I don't know why
there is no difference for different U
values.
Would you please let me know what
mistakes I have been making?
All my best,
Jihoon Park
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