[Wien] Continuing: Non convergence of LiNiO2
Peter Blaha
peter.blaha at tuwien.ac.at
Wed May 8 19:14:20 CEST 2024
Your struct file allows only for FM structure. An AFM cell must be enlarged.
Anyway, using your struct file with U=0.3 Ry I get a gap of 0.5 eV.
However, when relaxing the O position, the gap more or less vanishes.
Convergence in the insulating state is ok (MMT=3.0), in the metallic
cases it is a bit sloppy.
Keep going, it is not unusual that you need 80 or more cycles for a
difficult magnetic structure.
But finally, you should consider the AFM structure.
Am 08.05.2024 um 18:54 schrieb shamik chakrabarti:
> 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
> <mailto: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 <http://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 <mailto: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 <mailto: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 <mailto: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
> <mailto: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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