Re: [Wien] Constrained DFT

[Gavin Abo]

I think you mean case.in2 instead of case.inst.

Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and 
case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove 
8.5 d valence electrons by reducing the total number of electrons from 
176 to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.


Similarly for 4.5 up + 4 dn in NiO.incup/incdn_+.5-1 and 168.5 in 
NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

[2] 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html


[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html


On 3/2/2018 6:35 PM, karima Physique wrote:

Dear Prof. P. Blaha and Wien2k users:

When using the method described by Georg K. H. Madsen and Pavel Novak 
for the calculation of Ueff, should we add the electrons of d-orbital 
in case.inst file that we removed from the case.incup/dn file or we 
only modify case.incup/dn .?.


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[Wien] Constrained DFT

[karima Physique]

Dear Prof. P. Blaha and Wien2k users:

When using the method described by Georg K. H. Madsen and Pavel Novak for
the calculation of Ueff, should we add the electrons of d-orbital in
case.inst file that we removed from the case.incup/dn file or we only
modify  case.incup/dn  .?.
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Re: [Wien] Format of CASE.qtl file/band-character comparability

[Kevin Kramer]

Dear Prof. Blaha,

thanks for the quick response, that clears things up for me!
My struct file is correct and shows the right multiplicities and so does my
actual .qtl file. The header shown in the email is erroneous because I
copy-pasted it line by line from a terminal window where I couldn't select
multiple lines at once and forgot to adjust the multiplicity afterwards.
Silly!
Thanks again and best regards,

Kevin

2018-03-02 17:37 GMT+01:00 Peter Blaha :

> You are actually interpreting everything correctly. The only thing:
>
> The "tot" column (3) contains the multiplicity, while the l=0,1,...
> contributions don't, they are for a single atom.
>
> So I'm claiming that the header in your file shows wrong multiplicity:
>
> JATOM  1  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
> JATOM  2  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
> JATOM  3  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
> BAND1
>   -3.18669  1 0.00.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0
>   -3.18669  2 0.997580.0 0.49879 0.0 0.49879 0.0 0.0
> 0.0 0.0 0.0
>   -3.18669  3 0.000100.0 0.2 0.0 0.2 0.2 0.0
> 0.1 0.1 0.0
>
> For CaMn2Sb2 the 3 atoms cannot have MULT=1 !!??
> I bet you have MULT=2 for atom 2  ?? (check your struct file.
>
> PS: Where does this qtl file come from ?? In my cases, the multiplicity is
> printed correctly ??
>
>
>
> On 03/02/2018 05:04 PM, Kevin Kramer wrote:
>
>> Now the thing I don't understand is the fact that column 3 contains just
>> the sum of all the following numbers, but these numbers already contain
>> sums amongst themselves. In the
>>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
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> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Kevin Kramer
PhD Candidate
Laboratory for Quantum Matter Research

Physik Institut, Universität Zürich 
Winterthurerstrasse 190
8057 Zürich
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Re: [Wien] Format of CASE.qtl file/band-character comparability

[Peter Blaha]

You are actually interpreting everything correctly. The only thing:

The "tot" column (3) contains the multiplicity, while the l=0,1,... 
contributions don't, they are for a single atom.


So I'm claiming that the header in your file shows wrong multiplicity:

JATOM  1  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
JATOM  2  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
JATOM  3  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
BAND1
  -3.18669  1 0.00.0 0.0 0.0 0.0 0.0 
0.0 0.0 0.0 0.0
  -3.18669  2 0.997580.0 0.49879 0.0 0.49879 0.0 
0.0 0.0 0.0 0.0
  -3.18669  3 0.000100.0 0.2 0.0 0.2 0.2 
0.0 0.1 0.1 0.0


For CaMn2Sb2 the 3 atoms cannot have MULT=1 !!??
I bet you have MULT=2 for atom 2  ?? (check your struct file.

PS: Where does this qtl file come from ?? In my cases, the multiplicity 
is printed correctly ??




On 03/02/2018 05:04 PM, Kevin Kramer wrote:
Now the thing I don't understand is the fact that column 3 contains just 
the sum of all the following numbers, but these numbers already contain 
sums amongst themselves. In the


--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Format of CASE.qtl file/band-character comparability

[Kevin Kramer]

Dear wien2k users,

I've been successfully using the program `spaghetti` to create
band-character plots (as described in sec. 8.20 of the userguide).
Now I would be interested in comparing and quantifying characters of
different orbitals for specific bands (e.g. "This band has 50% orbital X
character and 50% orbital Y character at this-and-this k,E-point") and my
first, naive approach was to use the numbers from the third column of the
CASE.bands.agr file, i.e. the markersize information. However, as this is
just a visual parameter, while it is certainly proportional to the
band-character, I feel like it is not reliable to quantify band-characters
across different orbitals.
Thus, I've been looking at the actual data in CASE.qtl directly. And here
is where my question arises. The format of this file seems straightforward
enough at first sight, but I was still puzzled by an observation and I
couldn't find an explanation of the file format in the userguide or the
mailing list archive.
Let me share my current interpretation of the file format with an example
of CaMn2Sb2. The first few lines look like this:
```
CaMn2Sb2

LATTICE CONST.=  8.5794  8.5794 14.1352   FERMI ENERGY=   0.31784
 387 < NMAT <  405   SPIN=1   NAT=  3  SO 0
JATOM  1  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
JATOM  2  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
JATOM  3  MULT= 1  ISPLIT= 4  tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
BAND1
  -3.18669  1 0.00.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0
  -3.18669  2 0.997580.0 0.49879 0.0 0.49879 0.0 0.0
0.0 0.0 0.0
  -3.18669  3 0.000100.0 0.2 0.0 0.2 0.2 0.0
0.1 0.1 0.0
  -3.18669  4 0.00232

```
So, after 'BAND 1' we seem to have 4 lines for every energy-k point, the
first one corresponding to atom 1 (Ca), the second to Mn and the third to
Sb. The Fourth line then just gives the difference 1-(sum of above 3 lines)
which I interpret as the intersitial charges.
The columns are clearly assigned as follows:
col 1: energy
col 2: # of atom
col 3:  sum of all following columns (total character of this atom)
cols 4-end: character of different orbitals as listed in the header (lines
5,6,7)

Now the thing I don't understand is the fact that column 3 contains just
the sum of all the following numbers, but these numbers already contain
sums amongst themselves. In the example on the second line after 'BAND 1'
we have a total of 0.99758 which is the sum of columns 4 (p_tot) and 6
(PX+PY). But column 4 is already the sum of columns 5 (PZ) and 6 (PX+PY).
In other words, they are doubly counted in the total in col 3.
If my interpretations of the file format are correct, I don't really
understand the reasoning behind the double counting and it would also mean
that I cannot absolutely compare band characters for different orbitals (or
am I missing something).
So, concretely, my question boils down to:
i) Are my interpretations of the file format for CASE.qtl correct?
i,a) if yes: why the double counting?
i,b) what is the actual format of the file CASE.qtl
ii) Is there a way to quantitatively compare the contributions of different
orbitals to different points in bands?

I apologize for the very verbose question and thank you for taking the time
to read this far.
Best regards,
Kevin


-- 
Kevin Kramer
PhD Candidate
Laboratory for Quantum Matter Research

Physik Institut, Universität Zürich 
Winterthurerstrasse 190
8057 Zürich
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Re: [Wien] Component of spin polarization

[Peter Blaha]

Use (l,s)index = 0 0


On 03/02/2018 02:48 PM, Md. Fhokrul Islam wrote:

Hi Prof. Blaha,

When I run x lapwdm -up -so with r-index =1 and (l,s)index = 2 in 
case.indmc file,it calculates only the projection of spin component 
along the quantization direction in case.scfdmup file. I guess I have to 
use WIENncm if I want all three components of the spin as mentioned by 
Gavin.


My problem is to calculate the effect of in-plane potential gradient of 
a surface (caused by, say,impurity) on the surface spin polarization. 
According to Rashba effect surface spins are locked to the momentum and 
are in-plane to the surface. But if there is a in-plane potential 
gradient, it creates a non-zero component of spin polarization 
perpendicular to the surface (PRL 102, 096805 (2009)) and this is the 
component I am trying to calculate. It doesn't require any magnetic 
impurity so I am not sure if WIENncm is going to solve this problem.



Thanks,
Fhokrul


*From:* Wien  on behalf of 
Peter Blaha 

*Sent:* Wednesday, February 28, 2018 4:26 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Component of spin polarization
run:

x lapwdm -up -so   and check the case.scfdmup file.

On 02/28/2018 11:50 AM, Md. Fhokrul Islam wrote:

Hi Prof Blaha and Wien2k users,

I am interested in calculating expectation values of different 
components of spin operator for a given quantization direction for a 
surface calculation. More specifically, if I set quantization along some 
in-plane direction, say along x-axis (in case.inso file), how can I 
obtain the expectation value of out-of-plane component  from Wien2k 
calculations? Is it saved in some output file?



Thanks,
Fhokrul


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    P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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  P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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