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.ma...@gmail.com
<mailto:laurence.ma...@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
<shamik15041...@gmail.com <mailto:shamik15041...@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
<shamik15041...@gmail.com <mailto:shamik15041...@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
<shamik15041...@gmail.com <mailto:shamik15041...@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
<shamik15041...@gmail.com
<mailto:shamik15041...@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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