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

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

[Wien] Derivatives of density

Dear Wien2k users, I want to know which subroutine calculates gradient and Laplacian of the density or from where an exchange-correlation functional gets 'grho' and 'g2rho'. A quick reply will be very helpful. Sincerely, Abhilash Patra Research Scholar School of Physical Sciences NISER,BBSR

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

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?

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] Derivatives of density

pwxad5.f for interstitial and xcpot1.f for the spheres On Monday 2017-08-28 15:49, Abhilash Patra wrote: Date: Mon, 28 Aug 2017 15:49:40 From: Abhilash Patra Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k

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

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