<div dir="auto">I will second and third Peter's comments about 4f. You also have to worry about what direction is relevant for the SOC, and whether it should be a statistical average.<div dir="auto"><br></div><div dir="auto">We managed to get decent agreement with experiment in DOI: <br>10.1103/PhysRevMaterials.2.025001 . An unconventional approach, determining the hybrid fraction for -eece that best fits the experimental atomic positions, and treating the Hubbard +U as a spectroscopic correction for the valence hole.<br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Apr 19, 2018, 8:33 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Of course using runsp or runsp_c you will get different solutions.<br>
<br>
The 4f systems are very difficult to describe and GGA but also GGA+U or <br>
hybrid-DFT are only crude approximations (another one would be to put a <br>
certain number of 4f electrons into the core ....).<br>
<br>
So we cannot get "THE correct solution", and not even a solution close <br>
to the correct one unambigously, but have to search for different <br>
solutions (eg. a magnetic one and a non-magnetic one) and then decide in <br>
a comparison with experiment, which one we should take.<br>
<br>
This sounds "horrible", but basically this is the status of DFT for 4f <br>
systems.<br>
<br>
On 04/19/2018 12:25 PM, Anup Shakya wrote:<br>
> Dear Prof. Blaha,<br>
> <br>
> Thank you very much for the reply.<br>
> <br>
> Yes I could see that the occupancy in spin up case is 3 and for spin <br>
> down is 3. After that as suggested by you I did<br>
> x lapwdm -up -so<br>
> and x lapwdm -dn -so<br>
> <br>
> Then I checked the case.scfdmup file and I could find the information <br>
> about the occupancy of f electrons in spin up as well as spin down which <br>
> is more clear than case.dmatup/dn file.<br>
> <br>
> :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M <br>
> 0.00000<br>
> :SPI001: SPIN MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M <br>
> 0.00000<br>
> <br>
> After that I performed runsp -orb -p as suggested in previous posts. But <br>
> since I wanted to perform non-magnetic calculations. So using this <br>
> command is fine or should I use runsp_c -orb -p??<br>
> <br>
> I performed runsp -orb -p and then afterwards checked the case.scfdmup <br>
> and case.scfdmdn files which have changed as shown below:<br>
> <br>
> case.scfdmup<br>
> <br>
> Density matrix UPUP block, real part. L= 3<br>
> 0.56681 0.00000 0.00000 0.00000 0.42473 0.00000 0.00000<br>
> 0.00000 0.00461 0.00000 0.00000 0.00000 -0.00185 0.00000<br>
> 0.00000 0.00000 0.32262 0.00000 0.00000 0.00000 0.42473<br>
> 0.00000 0.00000 0.00000 0.96033 0.00000 0.00000 0.00000<br>
> 0.42473 0.00000 0.00000 0.00000 0.32262 0.00000 0.00000<br>
> 0.00000 -0.00185 0.00000 0.00000 0.00000 0.00461 0.00000<br>
> 0.00000 0.00000 0.42473 0.00000 0.00000 0.00000 0.56681<br>
> <br>
> case.scfdmdn<br>
> <br>
> Density matrix UPUP block, real part. L= 3<br>
> 0.61086 0.00000 0.00000 0.00000 0.46143 0.00000 0.00000<br>
> 0.00000 0.00462 0.00000 0.00000 0.00000 -0.00193 0.00000<br>
> 0.00000 0.00000 0.35289 0.00000 0.00000 0.00000 0.46143<br>
> 0.00000 0.00000 0.00000 0.96012 0.00000 0.00000 0.00000<br>
> 0.46143 0.00000 0.00000 0.00000 0.35289 0.00000 0.00000<br>
> 0.00000 -0.00193 0.00000 0.00000 0.00000 0.00462 0.00000<br>
> 0.00000 0.00000 0.46143 0.00000 0.00000 0.00000 0.61086<br>
> <br>
> Now, since the occupancy has changed. What should I do? Any suggestions <br>
> would be of great help to me.<br>
> <br>
> Anup Pradhan Sakhya (Ph.D.)<br>
> <br>
> <br>
> <br>
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-- <br>
<br>
P.Blaha<br>
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