[Wien] Continuing: Non convergence of LiNiO2

[shamik chakrabarti]

With Ni we are getting a metal (actually 0.4 eV band gap should be
achieved) while using Mn we are getting a semiconductor. I have used
smaller mixing parameter ~ 0.08 and also TEMP with 0.0018 for the Ni based
case. After 54 iterations it is not conserved yet

ec cc fc and str_conv 1 0 1 1
:STRESS convergence:  0 0.0 0 YY
:CHARGE convergence:  0 0.001 .0311012
:ENERGY convergence:  0 0.0001 .0003093050000000
>   mixer  -orb 	(21:26:12) 3.025u 0.999s 0:01.62 247.5%	0+0k 0+30184io 0pf+0w
>   lcore -dn    	(21:26:12) 0.157u 0.016s 0:00.17 94.1%	0+0k 0+2064io 0pf+0w
>   lcore -up    	(21:26:12) 0.154u 0.020s 0:00.17 100.0%	0+0k 0+2064io 0pf+0w
>   lapw2 -dn      -c  -orb  	(21:26:00) 24.712u 16.849s 0:11.78 352.7%	0+0k 0+6464io 1pf+0w
>   lapw2 -up      -c  -orb  	(21:25:49) 21.971u 15.087s 0:10.12 366.1%	0+0k 0+6464io 1pf+0w
>   lapw1  -dn   -orb  -c  	(21:24:51) 194.135u 53.345s 0:58.32 424.3%	0+0k 0+123592io 2pf+0w
>   lapw1  -up   -orb  -c  	(21:23:43) 220.489u 61.950s 1:07.78 416.6%	0+0k 0+123552io 4pf+0w
>   orb -dn  	(21:23:43) 0.013u 0.000s 0:00.01 100.0%	0+0k 0+32io 0pf+0w
>   orb -up  	(21:23:43) 0.010u 0.003s 0:00.01 100.0%	0+0k 0+40io 0pf+0w
>   lapw0 -nlvdw     	(21:23:37) 19.266u 0.368s 0:05.99 327.5%	0+0k 0+10840io 0pf+0w

    cycle 54 	(Wednesday 08 May 2024 09:23:37 PM IST) 	(347/46 to go)

>   nlvdw  	(21:23:17) 65.388u 18.816s 0:19.62 429.1%	0+0k 0+31528io 0pf+0


On Wed, 8 May 2024 at 21:20, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


-- 
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/20240508/3f20d44e/attachment-0001.htm>