Clarification on Interstitial Magnetic Moment Calculation in FLEUR I am currently working on calculating the total and atom-resolved magnetic moments for my material using FLEUR I have successfully extracted the individual atomic moments from the out xml file, but I am facing difficulty in obtaining the interstitial magnetic moment (μ_int)
Never converging fully-non collinear LDA+SO+U in 5. 1 #2 | RE: Never converging fully-non collinear LDA+SO+U in 5 1 Mon Jun 21, 2021 8:34 pm #3 | RE: Never converging fully-non collinear LDA+SO+U in 5 1 Wed Jun 23, 2021 6:02 am 初始磁性时刻 » « Layer resolved Magnetic Anisotropy Energy
Missing time-reversal symmetry in soc calculation SOC in combination with magnetism breaks time-inversion symmetry Hence, you need a k-point set that is constructed without using this symmetry This should be straight forward using the input generator (inpgen) as documented in our website starting from your inp xml Hope this helps, Daniel reply go to top #3 | RE: Missing time-reversal symmetry in soc calculationMon Sep 20, 2021 3:28 pm
Other problems - fleur. xobor. de Clarification on Interstitial Magnetic Moment Calculation in FLEUR Created by: Soyamika , Mon Mar 31, 2025 9:55 pm 5 Fri Apr 11, 2025 10:44 amGregor • Views: 171 about the ELASTIC CONSTANTS calculation Created by: SREERAMPK , Sun Mar 16, 2025 8:11 am 1 Mon Mar 17, 2025 11:38 amGregor • Views: 126
Magnetism, Non-collinear calculations, SOC - 2 non-collinear calculations can not convergence Created by: xiuxian , Fri Feb 23, 2024 2:20 am 1 Tue Feb 27, 2024 5:38 pm gbihl • Views: 248
Convergence problem in rare-earth system Dear, I cannot obtain a convergence result in a magnetic rare-earth system, PrAlGe with SOC and LDAU using FLEUR version of v26 So, What parameters can I mod