<div dir="ltr">I think this fix is for all <span style="font-size:12.8px">non-spinpolarized SO calculation and we can adopt these fixes. </span><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Is it?</span><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Regards</span></div><div><span style="font-size:12.8px">Bhamu</span></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, May 5, 2017 at 5:58 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">I have fixed the normalization problems for a non-spinpolarized SO calculation of the optical properties.<br>
(It was just a factor of 2 in case.joint and a factor of sqrt(2) in the plasma frequency).<br>
<br>
The modified files<br>
<br>
opmain.f (SRC_optic) and<br>
<br>
readop.f, read_diag.f, joint.f (SRC_joint) are attached.<br>
<br>
Regards<br>
<br>
On 05/04/2017 08:14 AM, Osama Yassin wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof Blaha<br>
<br>
Guten Morgen<br>
<br>
<br>
Thank you for your reply. Before I answer your questions I have just<br>
went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave<br>
me what I expect. I followed the same procedure as I did with Wien2k 16.1.<br>
<br>
<br>
Now I have doubt about how Wien2k 16.1 deals with non-spin polarized<br>
"optic"+soc calculation. It may be related to how joint behaves or<br>
something else!!.<br>
<br>
<br>
May you please test what I said.<br>
<br>
<br>
Below I answer your questions*:*<br>
<br>
------------------------------<wbr>------------------------------<wbr>------------<br>
<br>
<br>
I'd expect that a spin-polarized Au calculation converges to a zero<br>
moment solution, which should be identical to the non-spinpolarized one.<br>
<br>
Do the spin-polarized+so and non-spinpolarized+so calculations give the<br>
same DOS ??<br>
<br>
My answer:<br>
<br>
I did not do DOS calculations because my intention is to reproduce the<br>
dielectric function of gold. I will check it.<br>
<br>
Did you allow for symmetry break in the spin-polarized SO calculation ?.<br>
<br>
Yes I did.<br>
<br>
What are the results for spin-polarized and non-spinpolarized<br>
calculations without SO ??.<br>
<br>
Both work well and gave me the value of the plasma frequency within the<br>
expected range for the case without soc.<br>
<br>
Best regards,,<br>
<br>
Am 03.05.2017 um 19:57 schrieb Osama Yassin:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear colleagues<br>
<br>
<br>
With reference to my earlier post, which was concerned with the optical<br>
properties of gold with spin-orbit coupling, I have a query that I hope<br>
to find an answer for it.<br>
<br>
<br>
To calculate the dielectric properties of Gold (Au) I used spin<br>
polarized calculation and everything went fine. However, the non-spin<br>
polarized calculation did not give the same results as that of the spin<br>
polarized one. The later gives the expected values for the plasma<br>
frequency ~ 8.7 eV.<br>
<br>
<br>
My query what is wrong with the non-spin polarized Spin-orbit<br>
calculations when following the steps:<br>
<br>
<br>
1. Generate the struct file with lattice constant 4.1011A (optimized)<br>
and space group No. 225 .<br>
<br>
<br>
2- Set the Kmax to 9 and Gmax to 16.<br>
<br>
<br>
3- Make dense k-mesh (31x31x31).<br>
<br>
4- Initialize the spin orbit calculation and set Emax to 4.5 ry.<br>
<br>
<br>
5- The inso is :<br>
<br>
WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
0 number of atoms with RLO<br>
0 0 number of atoms without SO, atomnumbers<br>
<br>
<br>
Then the scf converged successfully.<br>
<br>
<br>
6- When executing the OPTIC the following steps are followed<br>
<br>
<br>
99999 1 number of k-points, first k-point<br>
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>
1 number of choices (columns in *outmat): 2: hex or<br>
</blockquote>
tetrag. case<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
3 Re zz<br>
OFF ON/OFF writes MME to unit 4<br>
<br>
<br>
and<br>
<br>
<br>
1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL<br>
BANDINDEX<br>
0.0000 0.00100 4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<br>
eV : output units eV / ryd / cm-1<br>
6 : SWITCH<br>
1 : NUMBER OF COLUMNS<br>
0.02 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch<br>
</blockquote>
6,7 -<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
ONLY)<br>
<br>
then the switch set to 4.<br>
<br>
<br>
The results of the plasma frequency is 12.25 ev.<br>
<br>
<br>
Look forward to hearing from you...<br>
<br>
<br>
Yassin<br>
<br>
<br>
<br>
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