Re: [Wien] orbital pot (DFT+U)

2015-11-30 Thread Fecher, Gerhard
87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jihoon Park [maximumenergyprod...@gmail.com] Gesendet: Sonntag, 29. November 2015 22:28 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] o

Re: [Wien] orbital pot (DFT+U)

2015-11-29 Thread tran
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 h

Re: [Wien] orbital pot (DFT+U)

2015-11-29 Thread Jihoon Park
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, 201

Re: [Wien] orbital pot (DFT+U)

2015-11-26 Thread tran
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, ip

Re: [Wien] orbital pot (DFT+U)

2015-11-26 Thread Jihoon Park
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

Re: [Wien] orbital pot (DFT+U)

2015-11-26 Thread Jihoon Park
Yes, I used it. On Wed, Nov 25, 2015 at 1:15 PM, 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

Re: [Wien] orbital pot (DFT+U)

2015-11-25 Thread tran
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-o

[Wien] orbital pot (DFT+U)

2015-11-25 Thread Jihoon Park
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, b