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On 07/05/2010 12:05 PM, Padmaja Patnaik wrote:
<blockquote cite="mid:322092.98137.qm@web26101.mail.ukl.yahoo.com"
type="cite">
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valign="top">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.<br>
<br>
! total energy = -1494.09037638 Ry<br>
Harris-Foulkes estimate = -1494.09037639 Ry<br>
estimated scf accuracy < 6.7E-09 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = 257.19918198 Ry<br>
hartree contribution = 202.08158140 Ry<br>
xc contribution = -548.49776710 Ry<br>
ewald contribution = -1404.85946098 Ry<br>
smearing contrib. (-TS) = -0.01391169 Ry<br>
<br>
total magnetization = 1.02 Bohr mag/cell<br>
absolute magnetization = 1.12 Bohr mag/cell<br>
<br>
convergence has been achieved in 17 iterations<br>
------------------------------------------------------------------------<br>
Here is the portion of the file *.pdos.out without relaxation<br>
<br>
Atom # 1: total charge = 14.3653, s = 2.4622, p = 6.8403, d =
5.0628,<br>
spin up = 7.7466, s = 1.2349, p = 3.4229, d
= 3.0889,<br>
spin down = 6.6187, s = 1.2274, p = 3.4174, d
= 1.9739,<br>
polarization = 1.1279, s = 0.0075, p = 0.0054, d
= 1.1150,<br>
Atom # 2: total charge = 2.9244, s = 0.8587, p = 2.0656, d
= 0.0000,<br>
spin up = 1.4798, s = 0.4351, p = 1.0446, d
= 0.0000,<br>
spin down = 1.4446, s = 0.4236, p = 1.0210, d
= 0.0000,<br>
polarization = 0.0352, s = 0.0115, p = 0.0236, d
= 0.0000,<br>
Atom # 3: total charge = 2.9244, s = 0.8587, p = 2.0656, d
= 0.0000,<br>
spin up = 1.4798, s = 0.4351, p = 1.0446, d
= 0.0000,<br>
spin down = 1.4446, s = 0.4236, p = 1.0210, d
= 0.0000,<br>
polarization = 0.0352, s = 0.0115, p = 0.0236, d
= 0.0000,<br>
-----------------------------------------------------------------------------------------------------------------<br>
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.<br>
! total energy = -1494.15610974 Ry<br>
Harris-Foulkes estimate = -1494.15610974 Ry<br>
estimated scf accuracy < 1.9E-10 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = 270.52901167 Ry<br>
hartree contribution = 195.52169853 Ry<br>
xc contribution = -548.43270406 Ry<br>
ewald contribution = -1411.76028316 Ry<br>
smearing contrib. (-TS) = -0.01383273 Ry<br>
<br>
total magnetization = 1.13 Bohr mag/cell<br>
absolute magnetization = 1.26 Bohr mag/cell<br>
<br>
convergence has been achieved in 9 iterations<br>
<br>
<br>
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<br>
<br>
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). <br>
<br>
About the total magnetization, well I don't know. It may come from
neighboring atoms if they have donated some charge to the impurity.<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<blockquote cite="mid:322092.98137.qm@web26101.mail.ukl.yahoo.com"
type="cite">
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valign="top">------------------------------------------------------------------------------------------------------------<br>
Atom # 1: total charge = 19.3947, s = 2.5253, p = 7.6414, d =
9.2280,<br>
spin up = 9.7222, s = 1.2688, p = 3.8289, d
= 4.6245,<br>
spin down = 9.6725, s = 1.2566, p = 3.8125, d
= 4.6035,<br>
polarization = 0.0496, s = 0.0122, p = 0.0164, d
= 0.0210,<br>
Atom # 2: total charge = 3.0599, s = 0.9045, p = 2.1555, d
= 0.0000,<br>
spin up = 1.5315, s = 0.4527, p = 1.0787, d
= 0.0000,<br>
spin down = 1.5285, s = 0.4517, p = 1.0767, d
= 0.0000,<br>
polarization = 0.0030, s = 0.0010, p = 0.0020, d
= 0.0000,<br>
Atom # 3: total charge = 3.0599, s = 0.9045, p = 2.1555, d
= 0.0000,<br>
spin up = 1.5315, s = 0.4527, p = 1.0787, d
= 0.0000,<br>
spin down = 1.5285, s = 0.4517, p = 1.0767, d
= 0.0000,<br>
polarization = 0.0030, s = 0.0010, p = 0.0020, d
= 0.0000,<br>
----------------------------------------------------------------------------------------------------------------------<br>
Here as you can see the total magnetization increases but the atom
number 1 (impurity) is showing zero local magnetic moment.<br>
I hope i made the problem more clear this time.<br>
<br>
Regards<br>
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<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
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