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 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.
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
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
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
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
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
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
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
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