Dear Prof. Gavin, Apart from that warning, rests are progressing well. Also, the structure looks similar to earlier DFT calculation. I will go with this.
with regards, On Sun, 28 Apr 2024 at 21:26, Gavin Abo <gabo13...@gmail.com> wrote: > Sorry, missed a word, that should read "not an error message" > On 4/28/2024 9:47 AM, Gavin Abo wrote: > > As far as I know, w2web is not able to automatically detect yet if you > have entered the atomic positions correctly for space group 166. So, the > "positions must be specified in rhombohedral coordinates!" is NOT an > error message but a reminder text that will always be there whether you > enter position correctly or incorrectly. Thus, you have to carefully check > for yourself that you have entered the position correctly. > > As you might recall from the post at [1], WIEN2k is a bit unusual in that > for the struct file it needs hexagonal lattice constants but rhombohedral > for the atomic positions for an R lattice space group such as 166 R-3m. > For LiNIO2, you should double check, but I believe the both lattice > constants and atomic positions in the hexagonal setting are: > > Initial Setting: R-3m:h (No. 166) > > 166 > 5.404616 5.404616 26.569550 90 90 120 <= This is the hexagonal lattice > parameters needed for the struct file of WIEN2k > 3 > Li 1 3a 0.000000 0.000000 0.000000 <= These are the > hexagonal atomic positions, which would be incorrect to use for WIEN2k > Ni 1 3b 0.000000 0.000000 0.500000 > O 1 6c 0.000000 0.000000 0.240984 > > Using SETSTRU [2], its equivalent in the rhombohedral setting should be: > > > Final Setting: R-3m:r (No. 166) > > 166 #R-3m:r > 9.3901 9.3901 9.3901 33.45 33.45 33.45 <= These are the rhombohedral > lattice parameters, which would be incorrect to use for WIEN2k > 3 > Li 1 - 0.000000 0.000000 0.000000 <= These are the > rhomboderal atomic positions needed for the struct file of WIEN2k > Ni 1 - 0.500000 0.500000 0.500000 > O 1 - 0.240984 0.240984 0.240984 > > > In your LiNiO2_opt.struct, I see: > > a = 5.404616 bohr in hexagonal setting > > b = 5.404616 bohr in hexagonal setting > > c = 26.569550 bohr in hexagonal setting > > alpha = 90.000000 deg in hexagonal setting > > beta = 90.000000 deg in hexagonal setting > > beta = 120.000000 deg in hexagonal setting > > Li x=0.00000000 y=0.00000000 z=0.00000000 in rhombohedral setting > > Ni z=0.50000000 y=0.50000000 z=0.50000000 in rhombohedral setting > > O x=0.24098400 y=0.24098400 z=0.24098400 in rhombohedral setting > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html > > [2] https://www.cryst.ehu.es/cryst/setstru.html > > > On 4/28/2024 8:00 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > I want to simulate properties of LiNiO2. However, adopting the > structure (file attached) by bringing it into rhombohedral axis in Vesta, > when I copy the cif file into the working directory & converting it into a > struct file, after save structure, it complains about > > " positions must be specified in rhombohedral coordinates!" > > Please guide. > > with regards, > > -- > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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