[Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
shamik15041981 at gmail.com
Wed May 8 18:54:51 CEST 2024
Dear Sir,
I am sending a PRB paper in which magnetic orderings of LiNiO2 has
been given. The link of the paper is DOI: 10.1103/PhysRevB.78.144412. It
is A-type antiferromagnet.
Also, at cycle no.68, it first show the appearance of 0.005 for CC in LiNiO2
with regards,
On Wed, 8 May 2024 at 21:59, Laurence Marks <laurence.marks at gmail.com>
wrote:
> 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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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