Dear Prof. Blaha, <div> Thank you very very much for explaining the difference between results of DOS and bandstructure with and without SOC. Now i understand their difference and can visualize the picture nicely.</div><div>
On your explanation, you raised one very important and interesting point about the "fat band" plot for bandstructure when SOC is included. I do not know how to plot this and how it separates the spin up and spin down bands in band structure. </div>
<div>I would love to know and learn this important point from you sir.</div><div>May I bother you again to explain this point.<br>Thank you.</div><div>Best wishes</div><div>M. P. Ghimire</div><div>NIMS, Tsukuba</div><div>
<br><div class="gmail_quote">On Wed, Apr 11, 2012 at 9:35 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Of course you get two different DOS plot for up and dn. Add them together and you get<br>
the total DOS corresponding to your bandstructure.<br>
<br>
You also get two different DOS for s and d states of an atom, although you have only ONE band structure<br>
and not one bandstructure for s and another one for d-states ????<br>
<br>
So once again:<br>
<br>
Without SO: the eigenvalues for spin-up and dn aer "different" and we calculate them separate. Thus you can<br>
plot both, the bands AND the DOS for spin-up and dn separately.<br>
<br>
With SO: all eigenvalues are MIXTURES of spin-up and dn, thus we get them only "together" and a normal<br>
bandstructure has both spins included.<br>
Do the "fat band" plots for spin-up and dn for your bandstructure, you will see that some of your<br>
bands have spin-up and others have spin-dn character.<br>
For the DOS we do the same trick. Of course there is only ONE DOS, but we project out spin-up leading to<br>
a spin-up DOS and the same for spin-dn. Thus we get two different DOS curves.<br>
<br>
Maybe you understand it then.<br>
<br>
<br>
Am 11.04.2012 10:11, schrieb Madhav Ghimire:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Prof. Blaha,<br>
Thank you very much for your prompt reply.<br>
I am bit confused with the statement you provided for DOS (my first question).<br></div>
(a) Did you mean that the appearance of DOS plot for spin up and spin down should be coupled to single DOS plot like the band structure. *<br>
If it is so, I am not getting it. Rather I am getting two separate DOS for spin up and spin down. How can the problem be resolved?*<div class="im"><br>
OR,<br>
(b) Did you mean that we can have both different nature of spin up and spin down DOS.<br></div>
*If it it so, then how is it possible as the SOC couples two spin into one in band structure. So shouldn't it be same? Please explain.*<div class="im"><br>
<br>
Sorry for the inconvenience<br>
I will be very grateful to you for explaining this part again.<br>
<br>
M. P. Ghimire<br>
<br>
<br>
<br></div><div class="im">
On Wed, Apr 11, 2012 at 5:09 PM, Madhav Ghimire <<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a> <mailto:<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>><u></u>> wrote:<br>
<br>
Dear Prof. Blaha,<br>
Thank you very much for your prompt reply.<br>
I am bit confused with the statement you provided for DOS (my first question).<br></div>
(a) Did you mean that the appearance of DOS plot for spin up and spin down should be coupled to single DOS plot like the band structure. *<br>
If it is so, I am not getting it. Rather I am getting two separate DOS for spin up and spin down. How can the problem be resolved?*<div class="im"><br>
OR,<br>
(b) Did you mean that we can have both different nature of spin up and spin down DOS.<br></div>
*If it it so, then how is it possible as the SOC couples two spin into one in band structure. So shouldn't it be same?* Please explain.<div class="im"><br>
For your convenience, I am attaching herewith the DOS plot which are not similar for both spins. (Pls note, y-axis corresponds to DOS (states/ev) and x-axis corresponds to<br>
Energy (eV)<br>
Sorry for the inconvenience<br>
<br>
I will be very grateful to you for explaining this part again.<br>
<br>
M. P. Ghimire<br>
<br>
<br></div><div class="im">
On Wed, Apr 11, 2012 at 4:34 PM, Madhav Ghimire <<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a> <mailto:<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>><u></u>> wrote:<br>
<br>
Dear Prof. Blaha,<br>
Thank you very much for your prompt reply.<br>
I am bit confused with the statement you provided for DOS (my first question).<br>
Did you mean that the appearance of DOS plot for spin up and spin down should have same plot like the band structure.<br>
OR, we can have different nature of DOS for spin up and spin down.<br>
For your convenience, I am attaching herewith the spin orbit coupled DOS plot whose nature differs in spin up and spin down cases showing the ferromagnetic behaviour.<br>
I will be very grateful to you for explaining this part again.<br>
Sorry for the inconvenience<br>
M. P. Ghimire<br>
<br>
<br></div><div><div class="h5">
On Wed, Apr 11, 2012 at 3:20 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
SO couples spin-up and dn, thus you get only "one" band structure.<br>
<br>
Still, you could use the "fat-bands" and indicate the spin-up and dn character of each band.<br>
In most cases you will still see a clear domination of either spin-up or dn in a single ("mixed")<br>
eigenvalue.<br>
The same we do for the DOS: we simply project out the spin-up/dn character of each single eigenvalue<br>
and plot the corresponding "partial" DOS. It is like an s and p DOS. A single eigenvalue may have both,<br>
s and p character, but we project out its s (or p) character.<br>
<br>
No, you cannot "play" with the spin-orbit coupling parameter. This is NOT an external parameter, but<br>
clearly defined by quantum mechanics (proportional to dV/dr).<br>
<br>
Am 11.04.2012 06:33, schrieb Madhav Ghimire:<br>
<br>
Dear wien2k developers and users,<br>
Since few weeks, I am concentrating on the calculations of spin-polarized iridates with inclusion of spin-orbit coupling. The guidance from Prof. Blaha is<br>
greatly appreciated<br>
for identifying the problem with initso_lapw and sending me the proper file. That matter is solved and the scf cycles converges smoothly for serial version (for<br>
parallel version<br>
with 32 CPU, I still observe crash in lapw2 etc) PC.<br>
Now I have one more problem to post. The problem is in DOS plot for spin-up and spin-down cases. While performing the LAPW2 calculation, I observed two different<br>
structure of DOS<br>
for spin-up and spin-down. Could anyone tell me how the DOS cases differ from that of band structure. If this case is correct I would like to know the reason. If<br>
not correct, how<br>
can I correct. By the way, In band structure, I get the coupled bandstructure for spin-up and spin down (I mean, the up and down bandstructure are same which is<br>
due to coupling of<br>
spin up and spin down bands).<br>
Similarly, for 5d atoms, the U value is small due to which spin-orbit interaction parameter is large (~2 eV). But by using wien2k, I found that it generates by<br>
itself. In such<br>
case, how will we know whether the generated parameters are the required one for our calculations. Is there any way to change the spin-orbit coupling parameter.<br>
Please help me to solve out this problem. I will be very grateful to you<br>
Thank you in advance<br>
With best regards<br>
--<br>
M. P. Ghimire<br>
NIMS, Tsukuba<br>
<br>
<br>
<br></div></div>
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<br>
--<br>
<br>
P.Blaha<br>
------------------------------<u></u>__----------------------------<u></u>--__--------------<div class="im"><br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br></div>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> <tel:%2B43-1-58801-165300> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a> <tel:%2B43-1-58801-165982><br>
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<br>
<br>
<br>
<br>
<br>
--<br>
M. P. Ghimire<br>
<br>
<br>
<br>
<br>
--<br>
M. P. Ghimire<br>
<br>
<br>
<br>
<br>
--<br>
M. P. Ghimire<br>
<br>
<br>
<br>
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</div></blockquote><div class="HOEnZb"><div class="h5">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>M. P. Ghimire<br><br>
</div>