[Wien] orbital pot (DFT+U)

[Fecher, Gerhard]

7 meV or do you mean 7 mRy ?

Everything stays speculation without knowing to the d electrons of what kind of atoms you apply the U 
you should tell what you try to do or is it that secret

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Jihoon Park [maximumenergyproduct at gmail.com]
Gesendet: Sonntag, 29. November 2015 22:28
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] orbital pot (DFT+U)

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, <tran at theochem.tuwien.ac.at<mailto:tran at 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
<maximumenergyproduct at gmail.com<mailto:maximumenergyproduct at gmail.com>> wrote:
      Yes, I used it.

      On Wed, Nov 25, 2015 at 1:15 PM, <tran at theochem.tuwien.ac.at<mailto:tran at 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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