Dear all, I have done a vc-relax on the (Fe,Cr)B supercell system. The starting magnetizations were: constrained_magnetization = "none" nspin = 2 starting_magnetization(1) = 0.00000e+00 starting_magnetization(2) = 2.00000e-01 starting_magnetization(3) = 0.00000e+00 for; Cr 51.99610 Cr.UPFFe 55.84500 Fe.UPFB 10.81100 B.UPF
The final converged results showed different values for the total magnetization and absolute magnetization: total magnetization = 78.26 Bohr mag/cell absolute magnetization = 90.63 Bohr mag/cell I wanted to know whether this difference is fine, as in one of the FAQs, it was written these two values will be the same for ferromagnetic material. Please help me in this regard. Best regardsAkhil NairResearch scholarHBNI, INDIA
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
