[Wien] Continuing: Non convergence of LiNiO2

[shamik chakrabarti]

For creating the magnetic order i have modified case.inst as follows;

Ni
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
Ni
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,3.0  N
4,-1,1.0  N
4,-1,1.0  N
Ni
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,3.0  N
4,-1,1.0  N
4,-1,1.0  N

On Wed, 8 May 2024 at 17:22, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users & Prof. Marks,
>
>    Following your advice, I have set up the magnetic order by creating FM
> ordering in the intralplane Ni atoms while AFM ordering between interplane
> Ni atoms. I have done the followings;
> 1. 2x1x1 of R3m (166) LiNiO2 cell
> 2. It produces 12 atom cell. After X sgroup code instructed to choose
> settings P3m1 (156) & I have accepted it.
> 3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that
> both are giving same XRD using Vesta
> 4. I have used runsp_lapw -orb -nlvdw  -ec 0.0001 -cc 0.0001 to include
> both GGA+U & nlvdw
> 5 . For the last 10 iterations the DIS are
>
> --- DIS -----------
> :DIS  :  CHARGE DISTANCE      (  0.3638450 for atom    4 spin 1)      0.2170913
> :DIS  :  CHARGE DISTANCE      (  0.3803815 for atom    4 spin 1)      0.2210045
> :DIS  :  CHARGE DISTANCE      (  0.6461132 for atom    4 spin 1)      0.3107978
> :DIS  :  CHARGE DISTANCE      (  0.6338935 for atom    4 spin 1)      0.3051461
> :DIS  :  CHARGE DISTANCE      (  0.6429209 for atom    4 spin 1)      0.3107008
> :DIS  :  CHARGE DISTANCE      (  0.3898947 for atom    4 spin 1)      0.2278767
> :DIS  :  CHARGE DISTANCE      (  0.3139869 for atom    4 spin 1)      0.1967012
> :DIS  :  CHARGE DISTANCE      (  0.3727963 for atom    4 spin 1)      0.2165397
> :DIS  :  CHARGE DISTANCE      (  0.2745662 for atom    4 spin 1)      0.1856212
> :DIS  :  CHARGE DISTANCE      (  0.2947020 for atom    4 spin 1)      0.1929777
>
>
> Looking forward to your advice in this regard.
>
> with regards,
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240508/50210779/attachment.htm>