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> 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 > "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> > 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> >> 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> 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> 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 >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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