[Wien] patent

Dear wien, I am wondering if there is any regulations about writing a patent using WIEN2k. Please let me know as soon as possible. Thank you. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail

[Wien] Magnetic material relaxation, RMT, MAE calculations

Dear users, I am really wondering if we have to relax structure everytime when calculating magnetic materials. When relaxed, the magnetic properties, especially K value, become too far from experimental data; K value calculated from not relaxed structure is also far from the experimental one. I

[Wien] Magnetic material relaxation, RMT, MAE calculations

, is it a good number of k-points (~300,000) for 2 to 4 atoms phase to calculated K? And should I do the relaxation for magnetic materials? Somebody say that we do not need it for magnetic materials; simply take an experimental lattice constant. All my best, Jihoon Park

[Wien] Force theorem for MAE

are in Ryd units?* *And I used k-points of 10,000 for this test run. I want to make sure how many k-points usuallly needed for tetragonal two atoms structures.* ** *Thank you in advance.* ** ** *All my best,* *Jihoon Park * -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] '12main' - QTL-B.GT.15., Ghostbands, check scf files

give me some advice how to solve this problem. Thank you in advance. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/a7c6ae8c/attachment.htm

[Wien] force theorem

k-points of 10,000 for this test run. I want to make sure how many k-points usuallly needed for tetragonal two atoms structures. Thank you in advance. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at

[Wien] Ferrimagnetic calculations

for ferrimagnetic calculations. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120909/ddd5bb01/attachment.htm

[Wien] Virtual-crystal

, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- Graduate

[Wien] Virtual-crystal

, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park 2012-08-21

[Wien] Virtual-crystal

and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part

[Wien] Virtual-crystal

Dear Dr. Gerhard H. Fecher and other users, I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my message was not sent. That's why I tried to send multiple time. Thank you for your answers. All my best, Jihoon Park

[Wien] Virtual-crystal

help. All my best, Jihoon Park On Fri, Aug 24, 2012 at 1:50 PM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Dr. Gerhard H. Fecher and other users, I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my

[Wien] Band gap as a function of effective U - LDA+U(SIC)

switch on orb and dm there? Do you mean that I did dm? Lastly, my ferrite structure contain 11 inequivalent sublattices, but only 5 inequivalents for Fe. Thank you so much for your reply. All my best, Jihoon Park On Wed, Jan 30, 2013 at 6:08 AM, pieper pieper at ifp.tuwien.ac.at wrote: Dear Jihoon

[Wien] Relaxation of already known structure

lattice constants are reliable or in what case, it is good enough or somethings. Could anybody please give me some guidance? All my best Jihoon Park ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Relaxation of already known structure

) structure, what results should I believe? Should I just believe the results that are close to experimental magnetic properties? Then why the expert Dr. Novak did not do the relaxation? Is it because the relaxation for the known structures is really not needed? All my best, Jihoon Park On Mon, Jul 21

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

[Wien] orbital pot (DFT+U)

, 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

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

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

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

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...@theoche