[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Dear Prof. Blaha and Prof. Laurence, Thank you very much for the suggestions. Anup Pradhan Sakhya (Ph.D.) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://

Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

I will second and third Peter's comments about 4f. You also have to worry about what direction is relevant for the SOC, and whether it should be a statistical average. We managed to get decent agreement with experiment in DOI: 10.1103/PhysRevMaterials.2.025001 . An unconventional approach, determi

Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Of course using runsp or runsp_c you will get different solutions. The 4f systems are very difficult to describe and GGA but also GGA+U or hybrid-DFT are only crude approximations (another one would be to put a certain number of 4f electrons into the core ). So we cannot get "THE correct

[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Dear Prof. Blaha, Thank you very much for the reply. Yes I could see that the occupancy in spin up case is 3 and for spin down is 3. After that as suggested by you I did x lapwdm -up -so and x lapwdm -dn -so Then I checked the case.scfdmup file and I could find the information about the occu

Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

I guess you did everything right. After convergence I checked the case.dmatup files and case.dmatdn files and from this file I can see that the occupancy of f electrons is 0. Where do you "see" that the occupancy is zero ??? I see 0.9755 electrons in m-3, very little in m=-2, 0.9637

[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Dear Prof Blaha, Thank you very much for the reply. At first I have initialized using init_lapw -sp then did runsp_c_lapw -p after scf convergence did initso_lapw and then choose symmetso yes for spin polarized calculations which changed the structure and so I accepted the new structure, then I co

Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

I guess the problem is in the"nonmagnetic" calculations. When using GGA+U you MUST use a spin-polarized setup, i.e. use init_lapw -sp However, you can start with non-spinpolarized atoms (instgen -nm before init_lapw) and also restrict the scf cycle to have zero magnetizations using:

[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

Dear All, At first I have performed nonmagnetic GGA+U+SOC calculations for a Sm based system using Wien2k. The energy cut off was set at -6 Ry and the Sm 4f states were included in the calculations. But when I look at the case.dmatup/dn files I can see that there are no Sm 4f electrons either in