On 07/05/2010 12:05 PM, Padmaja Patnaik wrote: > I have proceeded with the supercell which is giving correct DOS. Here > is the value of total magnetizatin from the scf.out file without > relaxation. > > ! total energy = -1494.09037638 Ry > Harris-Foulkes estimate = -1494.09037639 Ry > estimated scf accuracy < 6.7E-09 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = 257.19918198 Ry > hartree contribution = 202.08158140 Ry > xc contribution = -548.49776710 Ry > ewald contribution = -1404.85946098 Ry > smearing contrib. (-TS) = -0.01391169 Ry > > total magnetization = 1.02 Bohr mag/cell > absolute magnetization = 1.12 Bohr mag/cell > > convergence has been achieved in 17 iterations > ------------------------------------------------------------------------ > Here is the portion of the file *.pdos.out without relaxation > > Atom # 1: total charge = 14.3653, s = 2.4622, p = 6.8403, d = > 5.0628, > spin up = 7.7466, s = 1.2349, p = 3.4229, d > = 3.0889, > spin down = 6.6187, s = 1.2274, p = 3.4174, d > = 1.9739, > polarization = 1.1279, s = 0.0075, p = 0.0054, d > = 1.1150, > Atom # 2: total charge = 2.9244, s = 0.8587, p = 2.0656, d > = 0.0000, > spin up = 1.4798, s = 0.4351, p = 1.0446, d > = 0.0000, > spin down = 1.4446, s = 0.4236, p = 1.0210, d > = 0.0000, > polarization = 0.0352, s = 0.0115, p = 0.0236, d > = 0.0000, > Atom # 3: total charge = 2.9244, s = 0.8587, p = 2.0656, d > = 0.0000, > spin up = 1.4798, s = 0.4351, p = 1.0446, d > = 0.0000, > spin down = 1.4446, s = 0.4236, p = 1.0210, d > = 0.0000, > polarization = 0.0352, s = 0.0115, p = 0.0236, d > = 0.0000, > ----------------------------------------------------------------------------------------------------------------- > As you can see atom number 1(this is the impurity) is showing a local > magnetic moment. Now, below i add portions of the same two files from > with relaxation calculations. > ! total energy = -1494.15610974 Ry > Harris-Foulkes estimate = -1494.15610974 Ry > estimated scf accuracy < 1.9E-10 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = 270.52901167 Ry > hartree contribution = 195.52169853 Ry > xc contribution = -548.43270406 Ry > ewald contribution = -1411.76028316 Ry > smearing contrib. (-TS) = -0.01383273 Ry > > total magnetization = 1.13 Bohr mag/cell > absolute magnetization = 1.26 Bohr mag/cell > > convergence has been achieved in 9 iterations > >
It looks like your impurity (Ge, I guess) acquires a lot of charge upon relaxing the structure, so that the d electrons get filled and you lose the local moment. This may be a real description or some spurious effect due to orbitals overlap (though it's unlikely if these are very localized 3d electrons). About the total magnetization, well I don't know. It may come from neighboring atoms if they have donated some charge to the impurity. HTH GS > ------------------------------------------------------------------------------------------------------------ > Atom # 1: total charge = 19.3947, s = 2.5253, p = 7.6414, d = > 9.2280, > spin up = 9.7222, s = 1.2688, p = 3.8289, d > = 4.6245, > spin down = 9.6725, s = 1.2566, p = 3.8125, d > = 4.6035, > polarization = 0.0496, s = 0.0122, p = 0.0164, d > = 0.0210, > Atom # 2: total charge = 3.0599, s = 0.9045, p = 2.1555, d > = 0.0000, > spin up = 1.5315, s = 0.4527, p = 1.0787, d > = 0.0000, > spin down = 1.5285, s = 0.4517, p = 1.0767, d > = 0.0000, > polarization = 0.0030, s = 0.0010, p = 0.0020, d > = 0.0000, > Atom # 3: total charge = 3.0599, s = 0.9045, p = 2.1555, d > = 0.0000, > spin up = 1.5315, s = 0.4527, p = 1.0787, d > = 0.0000, > spin down = 1.5285, s = 0.4517, p = 1.0767, d > = 0.0000, > polarization = 0.0030, s = 0.0010, p = 0.0020, d > = 0.0000, > ---------------------------------------------------------------------------------------------------------------------- > Here as you can see the total magnetization increases but the atom > number 1 (impurity) is showing zero local magnetic moment. > I hope i made the problem more clear this time. > > Regards > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100705/f9d2e088/attachment-0001.htm
