Dear All,
I am sending the LiNiNbO4_ca_initial.struct file which is
obtained after volume optimization with a:b:c =constant. Also I am sending
LiNiNbO4_ba_initial.struct which is obtained after c/a optimization with
constant volume and b/a. Both the structures are showing same unit cell
volume as ~ 2144 bohr^3 as I have obtained in my calculation where as the
printed volume in the w2web page obtained after c/a optimization is
2058.7690 bohr^3 which is different than the actual optimized volume we
have obtained. Please comment on this.with regards, On Sat, 13 Jun 2020 at 02:03, Tomas Kana <[email protected]> wrote: > > Zpět > Dnes 22:15Tomas KanaKomu:[email protected] > Re: [Wien] Volume has changed during running optimization of c/a with > constant volume & b/a > Dear Shamik, If I understand you correctly then I suggest to visualise > better your energy-volume curve. Try this (it works for me): 1. Keep c/a > and b/a experimental ones and run x optimize option 1 and make an > energy-volume curve by modifying he option save_lapw -d ../$i $i in the > file optimize.job that is produced by x optimize. 2. For each separated > directory run_lapw and collect all the scf files to one one directory and > visualise the resulting energy-volume curve by eplot -t vol 3. In each > separated directory optimize c/a at constant volume and b/a. Again > collect all scf files and visualise both "experimental" and "relaxed" > energy volume curve in one plot. You will probably note and understand the > difference between the two mimimums. 4. Do the same optimization for b/a at > constant volume and c/a and draw the three energy-volume curves together. > Their minima could again differ. Repeat 3 and 4 until the resulting e-v > curve does not substantially differ from the preceding one. Alternatively > you may use the package OrthoOpt from wien2k goodies. > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
LiNiNbO4_ba_14_initial.struct
Description: Binary data
LiNiNbO4_ca_14_initial.struct
Description: Binary data
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