Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-28 Thread Abderrahmane Reggad
thank you Martin Gerhard Peter and Laurence for the answers I think the conclusion is as follows: The high or the low spin configuration of an ion is selected within the initialization and the best choice is appared in the result as in the case of Fe2+ ion. For the bond valence sums

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-28 Thread Peter Blaha
It is not always so simple to find the charge state of an atom. It really depends on the material you are looking at. But for Fe 2+ or 3+ in high-spin configuration of some Fe-oxide it is rather simple: Fe3+ in high-spin conf. has 3d5-up and no 3d-dn electrons. This makes a spin-moment of 5

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-28 Thread Fecher, Gerhard
Hallo Abderrahmane, you find the occupation of the states (INSIDE THE SPERES !) in the case.scf2up/dn files. See the lines with e.g.: :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE :PCS002: PARTIAL CHARGES SPHERE = 2 . :QTL002: the content should be selfexplaining. Take care, you

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-28 Thread pieper
No, Wien2k probably won't 'determine alone which spin state is energetically more stable'. States with different spin configurations (PM, FM, AF, ...) frequently have small differences in total energy but large differences in their electronic configuration. Due to this the scf cycle tends to

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-27 Thread Abderrahmane Reggad
Hello again I have found in the literature that the spin state configuration is like the magnetic configuration. So we have to make 2 calculations: one for the high spin configuration and another one for the low spin configuration and we look after for the configuration more energetically stable.

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-26 Thread Abderrahmane Reggad
Thank you victor for your answer The Fe+2 ion in the NiAs structure has an octahedral ccordination and has a high spin configuration. In wien2k code, where have we to look to check if , for example, the iron ion has a high spin configuration. Best regards

Re: [Wien] How to know if the M+2 has a high spin from calculation?

2017-08-26 Thread Víctor Luaña Cabal
On Sat, Aug 26, 2017 at 12:20:19PM +0100, Abderrahmane Reggad wrote: > Dear wien2k users > > We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2)) > because the crystal field effect.. > > How to check that from calculation ? Abderrahmane, There are several questions

[Wien] How to know if the M+2 has a high spin from calculation?

2017-08-26 Thread Abderrahmane Reggad
Dear wien2k users We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2)) because the crystal field effect.. How to check that from calculation ? Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at