[Wien] Continuing: Non convergence of LiNiO2
Laurence Marks
laurence.marks at gmail.com
Wed May 8 18:28:54 CEST 2024
Smaller mixing factor is GIGO.
LiNiO2 is a well studied material. Did you research the magnetic ordering
found by others?
___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Wed, May 8, 2024, 23:58 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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
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