Dear siesta users and developers I tried to calculate magnetic properties of Fe3SnC and related other structures using GGA and GGA+U methodology. A slight change in magnetic moment is observed in between GGA and GGA+U. When I changed U values from 2 to 8 eV. No relative change is found in total energy values and magnetic moment of system obtained using GGA+U. The fdf file of the system under study is attached herewith. This is prepared using siesta manual and test file there in siesta-4.1.b2. The outpul file is also attached.
pls help me and suggest the method of selection of U as well as correction in my fdf file (if any). Thanking you in advance. Dr Mohan L Verma Prof & Head Department of Applied Physics FET,SSGI Shri Shankaracharya Technical Campus-Junwani, Bhilai (Chhattisgrah) INDIA 490020
Fe3SnC.fdf
Description: application/vnd.fdf
Fe3SnC.out
Description: Binary data
