[Wien] orbital moment-mBJ

Dear Wein users I am using mBJ potential to perform spin-polarised calculations on a perovskite structure. The scf file shows spin magnetic moment. Can I have the info about its orbital moment also using "runsp" command as I have used or I need to give some more command . Please reply Regards

Re: [Wien] spin configuration for charge state

0.23087 O2 =0.17575 total moment in the CELL =3.87383 Looking at the moments, can I say Co is in high spin state, as the moment is still low than its actual theoretical high spin moment (~5 muB). Thanks and Regards On Tue, May 10, 2016 at 5:24 PM, Komal Bapna <komal.ba...@gmail.com> wro

Re: [Wien] spin configuration for charge state

the present configuration. Please suggest how to calculate spin state for the given configuration, so that I can modify further. Thanks and Regards On Mon, May 9, 2016 at 3:59 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > Sir, > > Its true that we can not generate "ion

Re: [Wien] spin configuration for charge state

Co and Co4+ are different and accordingly the magnetic moments. Please suggest. Thanks On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > Dear Wien users > > I am working on Sr2CoO4. Here I wanted to study the system with different > spin state configura

[Wien] spin configuration for charge state

Dear Wien users I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c)

[Wien] mBJ

Dear Wien users, I am working on a half metallic system consisting of transition metal elements where there are DOS for one type of spins and gap at Ef for other spin. Is it a good idea to use mBJ+U for such systems over other potentials? Please suggest. -- *Komal*

[Wien] query related to spin state

Dear Wien users I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c)

[Wien] Non-magnetic calculations

Dear Wien users I want to get the non-magnetic ground state of a system. I am not able to find if there is any difference between run_lapw and runsp_c_lapw commands. Which command I should use. Regards ___ Wien mailing list

[Wien] how to generate supercell of 14 atoms

Dear Wein users I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at A site (A1.5C0.5BO4). To get required composition I need to generate 14 atoms in supercell. While trying to generate supercell in Wein2K, only possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can be