I read it from: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf
anyway, I need guidance how to find the optimized a, b, c from the process mentioned in the previous email. Bhamu On Fri, Oct 13, 2017 at 3:38 AM, Laurence Marks <l-ma...@northwestern.edu> wrote: > I did not write notes on cell optimizations, just MSR1a. Swamped. > > --- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > > On Oct 12, 2017 17:05, "Dr. K. C. Bhamu" <kcbham...@gmail.com> wrote: > >> Dear Prof. Marks, >> >> I read your optimization notes for orthorhombic cell and tried to >> optimize an orthorhombic cell but I could not obtain an optimization plot. >> >> >> So I am following the standard procedure as below taken from your >> suggestion in the mailing list https://www.mail-archive.com/w >> i...@zeus.theochem.tuwien.ac.at/msg06932.html >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg06932.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=CCwrrgUZT3FHbBbTKhyWl219yV58Vhv95TA_U_uQYds&s=3Z2BD0hubIJEMETcqg_8zHYeAIXe5P9S2fezgiH9Zgg&e=>) >> and have a queries: >> >> The procedure is a four-step task what I am following: >> >> The original lattice parameters were: a, b, c=16.763005, 24.803600, >> 16.320431 >> vol 6785.64777697697 bohr^3. >> >> >> 1. VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice) >> >> getting below optimized data: >> ========================================================== >> Lowest point on X-axis is = -1.615800 >> Minimum value of B/A is = 1.455755 >> Minimum value of ENE is = -339059.104498 Ry >> ========================================================== >> Value of A is = 16.85428 bohr ; 8.91890 Ang >> Value of B is = 24.53569 bohr ; 12.98373 Ang >> Value of C is = 16.40929 bohr ; 8.68342 Ang >> ========================================================== >> Initial value of B/A is = 1.479663 >> Conv. Unit Cell Vol = 6785.7557 bohr^3 ; **********Ang^ >> >> >> 2. Volume optimization using option 1 in "x optimize" and then >> calculating new volume from eplot option. >> >> >> Query: Step two is giving optimized volume but I do not know how to >> calculate lattices parameters from a single volume >> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A >> (orthorh lattice)"? >> >> >> The original cell volume and lattice parameters are mentioned at the >> beginning. >> >> and the new volume from step two is: 6815.3427 bohr^3 >> >> >> >> The above same query is for the remaining process: >> >> 3. optimization of C/A >> >> 4. optimization of V. >> >> >> *5 At the final step I will do structural relaxation (min_.....). >> >> >> Could you please advice me how to proceed? >> >> >> >> Kind regards, >> Bhamu >> >> >> >> >> > _______________________________________________ > 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 > >
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