<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. <b><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?</b><br>
OR, <br>(b) Did you mean that we can have both different nature of spin up and spin down DOS.<br><b>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.</b><br>
<br>Sorry for the inconvenience<div class="im">
I will be very grateful to you for explaining this part again.<br><br></div>M. P. Ghimire<div class="yj6qo ajU"><div id=":13d" class="ajR" tabindex="0"><img class="ajT" src="images/cleardot.gif"></div></div><br><br><br><div class="gmail_quote">
On Wed, Apr 11, 2012 at 5:09 PM, Madhav Ghimire <span dir="ltr"><<a href="mailto:ghimire.mpg@gmail.com">ghimire.mpg@gmail.com</a>></span> wrote:<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. <b><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?</b><br>
OR, <br>(b) Did you mean that we can have both different nature of spin up and spin down DOS.<br><b>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?</b> Please explain.<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 Energy (eV)<br>Sorry for the inconvenience<div class="im">
<br>
I will be very grateful to you for explaining this part again.<br><br></div>M. P. Ghimire<div class="HOEnZb"><div class="h5"><br><br><div class="gmail_quote">On Wed, Apr 11, 2012 at 4:34 PM, Madhav Ghimire <span dir="ltr"><<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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<div><div><br><br><div class="gmail_quote">On Wed, Apr 11, 2012 at 3:20 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">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">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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
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 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 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 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 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 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 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>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</font></span></blockquote></div><br><br clear="all"><br></div></div><span><font color="#888888">-- <br>M. P. Ghimire<br><br>
</font></span></blockquote></div><br><br clear="all"><br></div></div><span class="HOEnZb"><font color="#888888">-- <br>M. P. Ghimire<br><br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br>M. P. Ghimire<br><br>