Re: [Wien] Control of very small fraction of atoms in alloy

2015-08-13 Thread Lyudmila Dobysheva
13.08.2015 06:46, Seongjae Cho пишет: So, a simple idea that struck me was it would be really good if there might be a way to put extrinsic atoms one by one into that already made supper cell having 100 or so basis atoms. Yes, this is a right way. With large supercells you should check, with a

[Wien] question on irrep (irreducible representation) calculation

2015-08-13 Thread 남태식
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep (irreducible representation) calculation.My system is CeFe2Al10 with spacegroup #63 (Cmcm).I implemented scf cycle, with spin-orbit coupling (init_lapw and initso_lapw) & spin non-polarized, and plotted band w

[Wien] question on irrep (irreducible representation) calculation

2015-08-13 Thread 남태식
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep (irreducible representation) calculation.My system is CeFe2Al10 with spacegroup #63 (Cmcm).I implemented scf cycle, with spin-orbit coupling (init_lapw and initso_lapw) & spin non-polarized, and plotted band w

[Wien] Need your help

2015-08-13 Thread sikander Azam
Resp. All I am doing calculations on TiO2, I made the super cell and doped Ni. I used GGA+U but when the calculations finished this give me the metallic nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band. Please help me in this regards sikander

Re: [Wien] Need your help

2015-08-13 Thread Laurence Marks
Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be metallic (degenerate semiconductor). There is nothing wrong! --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http:/

Re: [Wien] Need your help

2015-08-13 Thread sikander Azam
Resp Sir Laurence Marks Thank sir for the reply. *Regards* *sikander* On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks wrote: > Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will > always be metallic (degenerate semiconductor). There is nothing wrong! > > --- > Professor Lauren

Re: [Wien] Control of very small fraction of atoms in alloy

2015-08-13 Thread Gavin Abo
You might be interested in the concentration x study of Al1-xTix using ATAT@WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that hosted the ATAT@WIEN2k package at the link on the unsupported page [3] was shutdown after the group moved. Although, you can still view some of the co

Re: [Wien] question on irrep (irreducible representation) calculation

2015-08-13 Thread Gavin Abo
Yes, the "WILL BE IMPLEMENTED" message in your email seems to clearly indicate that the more complicated group theory is still not implemented in WIEN2k 14.2 [ http://www.wien2k.at/reg_user/limitations/ ]. For a non-spin polarized calculation with spin-orbit, I think you can still find whether