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 > > > > >
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