[Wien] Fw: electronoccupancy in dmatup/dn

Sun Aug 4 23:32:46 CEST 2019

 Dear Prof. P. Blaha

I apologies for my basic knowledge, I am new to this field and I accept that I have many things to learn. I try my best to learn all these correctly.

I checked the DOS in my scf-sp and hubbard-U added case.

In runsp_lapw, it is metallic and conduction bands are dominated by f-electrons only, and it doesn't show any f-electron in valance band. the QTL001and QTL002 are;

:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.9965 2.0077 5.1500 0.5380 0.7525 0.7120 0.7040 1.0287 1.1474 1.0191 1.0006 1.0300

:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.9876 2.0052 5.1575 0.5790 0.7022 0.7209 0.7028 1.0530 1.0304 1.0279 1.0188 1.0203

in runsp_lapw -orb case:
Still metal. But there are f-bands in both valance and conduction bands now

:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.9077 2.13283 5.1590 0.3702 0.7082 0.7452 0.7073 1.1299 1.0491 1.0198 1.0193 1.0390

:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.9154 2.1210 5.1754 0.5125 0.7100 0.7008 0.7116 1.1582 1.0402 1.0320 1.0218 1.0239

In both runsp_lapw and orb cases, I couldn't see d-orbital contribution in DOS.

Thank you

Prasad

On Thursday, August 1, 2019, 12:32:52 a.m. CST, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

I guess you should first "understand" the results of a calculation,
before you start to experiment with more complicated tasks.

After runsp_lapw you saved the calculation.
What was the result of this calculation ??? Was it an insulator ??
Did you plot a DOS (also partial DOS including U-f states ?
Where are the 5f states ?
What was the occupation of the U-5f states (:QTL0XX line in the saved
scf file).

If even a GGA calculation gives "zero" (or very small) 5f occupation, a
GGA+U calculation can ONLY give you even smaller occupation, since a
filling of less than 0.5 e/orbital will shift these states further up
with GGA+U.
How much did the gap change with U ??
How are the occupations ??

I don't think that at least for your U6+ there is anything to play.

For the U+5 it could be different, but again, first one would need more
info in order to be able to guide you.

Am 31.07.2019 um 18:27 schrieb prasad jayasena:
> Dear experts
>
> I am trying a test case to learn the correct procedure to check local minima.
> Dear experts
>
> I am sending this followup questions related to my previous post on " electron occupancy in dmatup/dn" in the mailing list.
>
>
> In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn and they were empty.
> Then "runsp_lapw -orb -dm" is employed.
>
> the dmatup/dn both have values similar to the one in my previous email. I believe this work flow is corresponding to a random localization.
>
> I appreciate your support on following questions:
>
> (1)
> If I want to fix initial density matrix, is this the correct place to do it? Is the only file I have to edit case.dmatup/dn?
>
> Or, do I have to do that without trying a random PBE+U as I have done? But in that case since the case.dmatup/dn from PBE is empty, I wonder how to create that file correctly.
>
> (2)
> If I need to include Spin orbital coupling, how I should proceed after this?
>
> (3)
> In my case I expected to have d-orbital electrons. But I do not see them in the case.dmatup/dn. Are there any special flow to find d-matrix in the output?
>
> Thank you in advance
>
> Prasad

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