<div dir="ltr"><div>Dear Sir,</div><div><br></div><div> Thank you so much. The convergence is coming. I will wait.</div><div><br></div><div>with regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 May 2024 at 22:44, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Your struct file allows only for FM structure. An AFM cell must be enlarged.<br>
Anyway, using your struct file with U=0.3 Ry I get a gap of 0.5 eV. <br>
However, when relaxing the O position, the gap more or less vanishes.<br>
<br>
Convergence in the insulating state is ok (MMT=3.0), in the metallic <br>
cases it is a bit sloppy.<br>
Keep going, it is not unusual that you need 80 or more cycles for a <br>
difficult magnetic structure.<br>
But finally, you should consider the AFM structure.<br>
<br>
Am 08.05.2024 um 18:54 schrieb shamik chakrabarti:<br>
> Dear Sir,<br>
> <br>
> I am sending a PRB paper in which magnetic orderings of LiNiO2 <br>
> has been given. The link of the paper is DOI: <br>
> 10.1103/PhysRevB.78.144412. It is A-type antiferromagnet.<br>
> Also, at cycle no.68, it first show the appearance of 0.005 for CC in LiNiO2<br>
> <br>
> with regards,<br>
> <br>
> On Wed, 8 May 2024 at 21:59, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a> <br>
> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
> <br>
> Smaller mixing factor is GIGO.<br>
> <br>
> LiNiO2 is a well studied material. Did you research the magnetic<br>
> ordering found by others?<br>
> <br>
> ___<br>
> Professor Laurence Marks (Laurie)<br>
> Department of Materials Science and Engineering, Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought" Albert Szent-Györgyi<br>
> <br>
> On Wed, May 8, 2024, 23:58 shamik chakrabarti<br>
> <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
> <br>
> With Ni we are getting a metal (actually 0.4 eV band gap should<br>
> be achieved) while using Mn we are getting a semiconductor. I<br>
> have used smaller mixing parameter ~ 0.08 and also TEMP with<br>
> 0.0018 for the Ni based case. After 54 iterations it is not<br>
> conserved yet<br>
> <br>
> ec cc fc and str_conv 1 0 1 1<br>
> :STRESS convergence: 0 0.0 0 YY<br>
> :CHARGE convergence: 0 0.001 .0311012<br>
> :ENERGY convergence: 0 0.0001 .0003093050000000<br>
> > mixer -orb (21:26:12) 3.025u 0.999s 0:01.62 247.5% 0+0k 0+30184io 0pf+0w<br>
> > lcore -dn (21:26:12) 0.157u 0.016s 0:00.17 94.1% 0+0k 0+2064io 0pf+0w<br>
> > lcore -up (21:26:12) 0.154u 0.020s 0:00.17 100.0% 0+0k 0+2064io 0pf+0w<br>
> > lapw2 -dn -c -orb (21:26:00) 24.712u 16.849s 0:11.78 352.7% 0+0k 0+6464io 1pf+0w<br>
> > lapw2 -up -c -orb (21:25:49) 21.971u 15.087s 0:10.12 366.1% 0+0k 0+6464io 1pf+0w<br>
> > lapw1 -dn -orb -c (21:24:51) 194.135u 53.345s 0:58.32 424.3% 0+0k 0+123592io 2pf+0w<br>
> > lapw1 -up -orb -c (21:23:43) 220.489u 61.950s 1:07.78 416.6% 0+0k 0+123552io 4pf+0w<br>
> > orb -dn (21:23:43) 0.013u 0.000s 0:00.01 100.0% 0+0k 0+32io 0pf+0w<br>
> > orb -up (21:23:43) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+40io 0pf+0w<br>
> > lapw0 -nlvdw (21:23:37) 19.266u 0.368s 0:05.99 327.5% 0+0k 0+10840io 0pf+0w<br>
> <br>
> cycle 54 (Wednesday 08 May 2024 09:23:37 PM IST) (347/46 to go)<br>
> <br>
> > nlvdw (21:23:17) 65.388u 18.816s 0:19.62 429.1% 0+0k 0+31528io 0pf+0<br>
> <br>
> <br>
> On Wed, 8 May 2024 at 21:20, shamik chakrabarti<br>
> <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
> <br>
> Dear Wien2k users,<br>
> <br>
> With replacing Ni by Mn I can<br>
> achieve convergence by using an unoptimized struct file &<br>
> considering only GGA+U. Does it mean that Ni in LiNiO2 has<br>
> some issues with convergence?<br>
> <br>
> i'm looking forward to listening from you.<br>
> <br>
> with regards,<br>
> <br>
> On Wed, 8 May 2024 at 17:25, shamik chakrabarti<br>
> <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>><br>
> wrote:<br>
> <br>
> For creating the magnetic order i have modified<br>
> case.inst as follows;<br>
> <br>
> Ni<br>
> Ar 3<br>
> 3, 2,2.0 N<br>
> 3, 2,2.0 N<br>
> 3,-3,3.0 N<br>
> 3,-3,1.0 N<br>
> 4,-1,1.0 N<br>
> 4,-1,1.0 N<br>
> Ni<br>
> Ar 3<br>
> 3, 2,2.0 N<br>
> 3, 2,2.0 N<br>
> 3,-3,1.0 N<br>
> 3,-3,3.0 N<br>
> 4,-1,1.0 N<br>
> 4,-1,1.0 N<br>
> Ni<br>
> Ar 3<br>
> 3, 2,2.0 N<br>
> 3, 2,2.0 N<br>
> 3,-3,1.0 N<br>
> 3,-3,3.0 N<br>
> 4,-1,1.0 N<br>
> 4,-1,1.0 N<br>
> <br>
> On Wed, 8 May 2024 at 17:22, shamik chakrabarti<br>
> <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
> <br>
> Dear Wien2k users & Prof. Marks,<br>
> <br>
> Following your advice, I have set up the magnetic<br>
> order by creating FM ordering in the intralplane Ni<br>
> atoms while AFM ordering between interplane Ni<br>
> atoms. I have done the followings;<br>
> 1. 2x1x1 of R3m (166) LiNiO2 cell<br>
> 2. It produces 12 atom cell. After X sgroup code<br>
> instructed to choose settings P3m1 (156) & I have<br>
> accepted it.<br>
> 3. I have verified by simulating the XRD of R3m cell<br>
> & P3m1 cell, that both are giving same XRD using Vesta<br>
> 4. I have used runsp_lapw -orb -nlvdw -ec 0.0001<br>
> -cc 0.0001 to include both GGA+U & nlvdw<br>
> 5 . For the last 10 iterations the DIS are<br>
> <br>
> --- DIS -----------<br>
> :DIS : CHARGE DISTANCE ( 0.3638450 for atom 4 spin 1) 0.2170913<br>
> :DIS : CHARGE DISTANCE ( 0.3803815 for atom 4 spin 1) 0.2210045<br>
> :DIS : CHARGE DISTANCE ( 0.6461132 for atom 4 spin 1) 0.3107978<br>
> :DIS : CHARGE DISTANCE ( 0.6338935 for atom 4 spin 1) 0.3051461<br>
> :DIS : CHARGE DISTANCE ( 0.6429209 for atom 4 spin 1) 0.3107008<br>
> :DIS : CHARGE DISTANCE ( 0.3898947 for atom 4 spin 1) 0.2278767<br>
> :DIS : CHARGE DISTANCE ( 0.3139869 for atom 4 spin 1) 0.1967012<br>
> :DIS : CHARGE DISTANCE ( 0.3727963 for atom 4 spin 1) 0.2165397<br>
> :DIS : CHARGE DISTANCE ( 0.2745662 for atom 4 spin 1) 0.1856212<br>
> :DIS : CHARGE DISTANCE ( 0.2947020 for atom 4 spin 1) 0.1929777<br>
> <br>
> Looking forward to your advice in this regard.<br>
> <br>
> with regards,<br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
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> <br>
> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
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</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>