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
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