[Wien] Units in Stoner criteria

or one of the Ni atoms such that the integration of the corresponding DOS curve until the Fermi level gives around 10 electron. Thanks for you help. Regards, Alex ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/m

[Wien] structure modification

"? I found only polymorphism and polymorphs. Thanks. Regards, Alex ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.t

[Wien] Exchange energy

Dear all, Anybody could kindly explain me what below sentence means and how it could be true? "Any gain in the d-p orbitals bond energy is accompanied by a loss in absolute value of exchange energy." Thanks, Alex ___ Wien mailing

[Wien] Exchange energy

value of exchange energy." Now, I was wondering how this sentence is true? or what is the relation between the gaining in d-p orbital bond energy and losing the exchange energy? Thanks and regards, Alex ___ Wien mailing list Wien@zeus.theochem.tuwien.

Re: [Wien] Energy ordering of the Ni-3d

ot;3d" orbital of the central atom is split up due to the crystal filed effect of the other 12 Ni atoms around? Thanks, Alex On Fri, May 26, 2017 at 7:59 AM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > The point group of fcc Ni in the magnetized case (along the easy axis

[Wien] Energy ordering of the Ni-3d

Dear Wien2kuser, Would you please let me know what the energy ordering of the Ni-3d sub orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure? If am I am not wrong the point group symmetry of the Ni in the FCC structure is D3d. Thanks. Regards, Alex

Re: [Wien] magnetization

Ni. Then without optimization of the system I calculated the magnetization of the atoms in a spin-polarized manner. Best regards, Alex On Tue, Apr 25, 2017 at 3:56 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > If the atoms are supposed to be the same by symmetry, if you hav

[Wien] magnetization

in calculations so that, they are fine and I still can call them identical atoms, OR, there is a problem in my calculations and you also expect to get identical magnetization for them? Thanks for your response. Regards, Alex ___ Wien mailing list Wien

[Wien] EFG orientation in crystal structure

applying for a certain atom position. I assume that these matrices contain the desired information, but I unfortunately have no clue how to use them. If there is anybody who knows how to solve this problem I would really appreciate your help. Thanks in advance, best regards, Alex

[Wien] LAPW Crashes-Please help

Dear All, I am using Wienk-2012 version and my structure is triclinic which does not even complete one cycle as it crashes in the lapw1 with error no energy limit found for L = 0. It doesn't even specify for which of the atoms this occurs. I have searched the mailing list and tried every

Re: [Wien] LAPW Crashes-Please help

have the wrong spacegroup. N.B., as a general rule I suggest looking at the struct file with a viewer. In far too many cases bad structures is is the source of problems. Xcrygren is OK although I prefer Atoms and there are a few others on the web. On Fri, May 31, 2013 at 11:34 AM, Alex Animalu ib

Re: [Wien] LAPW Crashes-Please help

: [Wien] LAPW Crashes-Please help And it is obviously wrong, as I said, unless atom Pt3 has 50% occupancy. On Fri, May 31, 2013 at 2:34 PM, Alex Animalu ib...@yahoo.com wrote: Dear Lawrence, I used an XRD data from experiment. The space group they gave is P-1 (sg. No. 2). Please, your help

[Wien] Using Opendx for Fermi Surface Plotting

and is willing to share it with me, it will be highly appreciated. Thank you very much in anticipation for your help. Alex.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Alex Animalu

http://www.moulin-de-bezon.com/wf/q56uhkq6nj9gzx2ibf.jh?zx4xw7f2e1j7jwsh8v4bxm50krAlex Animalu2/28/2013 5:47:35 AM -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130227/2cb73669/attachment.htm

[Wien] Carrier Density of ZrO2

Dear Wien2k Users, Pls, I am new to wien2k. I have successfully done a converged self-consistent calculation for ZrO2. Now, I need the carrier density (concentration) of the system. I know that lapw5 calculates charge density and other information are in *.scf. Please, help me by guiding me to

[Wien] Carrier Density from Band Structure

Dear Wien2k Users, Pls, I am new to wien2k. Kindly advise me on how to obtain or where to find the carrier density in the output from Wien2k calculations. Thanks in advance for your help. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Help on Local coordinate

Dear Wein2k users, Please, I would want to draw a local coordinate of FeTe with 2 Fe and 2 Te per unit cell. Assuming their respective positions are as follow: Fe1: 0.8? -0.4?? 0.4 0.0? 0.7? 0.7 -0.5? -0.5? 0.5 Fe2: -0.4? 0.8? 0.4 0.7 0.0? 0.7 0.5? 0.5? -0.5 Te: 1 0 0 0 1 0 0 0 1 Te2: -1 0 0 0

[Wien] Help on Fermi Surface Plotting

?? 0.02669?? 0.58630?? 1.23288 -48.67821 ?? 0.0?? 0.05339?? 0.58630?? 1.54108 -48.67853 ?? 0.03082?? 0.05339?? 0.58630?? 1.57190 -48.67841 ?? 0.06164?? 0.05339?? 0.58630?? 1.60272 -48.67849 ?? 0.09247?? 0.05339?? 0.58630?? 1.63354 -48.67843 ? Thank you very much in anticipation for your help Alex

[Wien] Help of Fermi Surface

0.02669 0.58630 1.20206 -48.67819 0.46234 0.02669 0.58630 1.23288 -48.67821 0.0 0.05339 0.58630 1.54108 -48.67853 0.03082 0.05339 0.58630 1.57190 -48.67841 0.06164 0.05339 0.58630 1.60272 -48.67849 0.09247 0.05339 0.58630 1.63354 -48.67843 Thank you very much in anticipation for your help Alex

[Wien] Format of the case.klist and case.energy files

Dear Wien users, I am running Wien2K for SCF calculations on URu2Si2. After completing SCF calculations, I would like to run LAPW1 and LAPW2 and then export the case.energy and case.output1/output2 files into another program in which I could do analysis on the energy eigenvalues. However, as I am