Dear Pooja, The list of atomic charges and magnetizations takes into account the values from the spheres around the ions which do not fill the entire space. However, the values of total and absolute magnetization are integrals over the whole simulation cell. In your sparse cell (6.09 Å lattice constant for fcc metal), this difference may be substantial and may lead to such low charges and magnetizations inside the atomic spheres.
Martin Matas PhD graduate University of West Bohemia Czech Republic Středa, Červen 26, 2024 13:43 CEST, Pooja Vyas <poojav...@mkbhavuni.edu.in> napsal: > My input script is as follows: > > &CONTROL > calculation = 'scf' > prefix = 'v3al' > outdir = './' > pseudo_dir = './' > tprnfor = .true. > tstress = .true. > verbosity = 'high' > / > > &SYSTEM > ibrav = 2 > celldm(1) = 11.512210722 > ! space_group = 225 > nat = 4 > ntyp = 4 > ecutwfc = 60 > ecutrho = 400 > occupations = 'smearing' > smearing = 'cold' > degauss = 0.005 > nspin = 2 > starting_magnetization(1)=0.0 > starting_magnetization(2)=0.0 > starting_magnetization(3)=0.3 > starting_magnetization(4)=-0.3 > / > > &ELECTRONS > / > > ATOMIC_SPECIES > Al 26.9815 Al.pbe-n-van.UPF > V1 50.9415 V.pbe-n-van.UPF > V2 50.9415 V.pbe-n-van.UPF > V3 50.9415 V.pbe-n-van.UPF > > ATOMIC_POSITIONS (crystal) > Al 0.0000000000 -0.0000000000 -0.0000000000 > V1 0.5000000000 0.5000000000 0.5000000000 > V2 0.2500000000 0.2500000000 0.2500000000 > V3 0.7500000000 0.7500000000 0.7500000000 > > > K_POINTS automatic > 20 20 20 0 0 0 > ------------------------------------- > The magnetic moment per site is: > atom 1 (R=0.179) charge= 1.5425 magn= -0.0000 > atom 2 (R=0.179) charge= 3.4200 magn= 0.0003 > atom 3 (R=0.179) charge= 3.3857 magn= 1.3175 > atom 4 (R=0.179) charge= 3.3853 magn= -1.3178 > > and total magnetization = -0.00 Bohr mag/cell > absolute magnetization = 3.43 Bohr mag/cell > > The sum of the individual magnetic moment does not give the value equal to > that of absolute magnetization. Also the reported values of moments are > 1.75 and -1.75. Why is there a difference between sum of moments and > absolute value? and why are the moments low? _______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
