[Wien] Continuing: Non convergence of LiNiO2

[shamik chakrabarti]

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
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