[Wien] Continuing: Non convergence of LiNiO2

[shamik chakrabarti]

Dear Wien2k users,

                         With replacing Ni by Mn I can achieve convergence
by using an unoptimized struct file & considering only GGA+U. Does it mean
that Ni in LiNiO2 has some issues with convergence?

i'm looking forward to listening from you.

with regards,

On Wed, 8 May 2024 at 17:25, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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