[Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
shamik15041981 at gmail.com
Wed May 8 19:19:29 CEST 2024
Dear Sir,
Thank you so much. The convergence is coming. I will wait.
with regards,
On Wed, 8 May 2024 at 22:44, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
> 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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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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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