<div dir="ltr">Dear Dr. Tran,<div><br></div><div><br></div><div>I have adapted natorb, iatom, etc. to all of my calculations as already given in my previous e-mail as an example.</div><div>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.</div><div><br></div><div><br></div><div>All my best,</div><div>Jihoon Park</div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Nov 26, 2015 at 10:53 AM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Did you adapt natorb, iatom, etc. to your particular case?<br>
Also, 0.07 Ry is a very small U which is one order of<br>
magnitude smaller than usual values.<br>
<br>
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Thu, 26 Nov 2015, Jihoon Park wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear users,<br>
<br>
This is my case.inorb file.<br>
<br>
1 2 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 2 iatom nlorb, lorb<br>
2 1 2 iatom nlorb, lorb<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
0.07 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
0.07 0.00 U J<br>
<br>
If there is any problem, please give me some advice.<br>
And if my case.inorb is correct, I think the step-by-step procedure for this<br>
calculation is wrong. <br>
Please give me any possible reasons for the same calculated total energies<br>
for different U values. <br>
<br>
<br>
All my best,<br>
Jihoon Park<br>
<br>
On Thu, Nov 26, 2015 at 9:37 AM, Jihoon Park<br>
<<a href="mailto:maximumenergyproduct@gmail.com" target="_blank">maximumenergyproduct@gmail.com</a>> wrote:<br>
Yes, I used it.<br>
<br>
On Wed, Nov 25, 2015 at 1:15 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>><br>
wrote:<br>
Did you use run calculation with the -orb flag:<br>
runsp_lapw -orb<br>
<br>
On Wed, 25 Nov 2015, Jihoon Park wrote:<br>
<br>
Dear users,<br>
<br>
I have tried to add GGA+U with different<br>
U values, but always get the same total<br>
energies.<br>
The steps that I did are as follows:<br>
1. Do spin-polarized calculation.<br>
2. setup spin-orbit coupling and orbital<br>
pot (DFT+U) together.<br>
3. Run<br>
<br>
This procedure is very simple and<br>
straightforward, but I don't know why<br>
there is no difference for different U<br>
values.<br>
Would you please let me know what<br>
mistakes I have been making?<br>
<br>
<br>
All my best,<br>
Jihoon Park<br>
<br>
<br>
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