13 years old! Peter, perhaps that pdf should be removed, or at least updated.
--- 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 17:26, "Dr. K. C. Bhamu" <kcbham...@gmail.com> wrote: > I read it from: > http://susi.theochem.tuwien.ac.at/reg_user/textbooks/ > Optimization-Notes.pdf > <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_Optimization-2DNotes.pdf&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jaERo6-xRrI1rqWCrakeE5WmWmBA9HsvfQ0pWtZpamE&s=OFS3X_qbcyxELGx_zXXFBbvxMuBqBovxvY3RXRzgt0g&e=> > > 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 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jaERo6-xRrI1rqWCrakeE5WmWmBA9HsvfQ0pWtZpamE&s=136BuFehDxfbu-aLHihHHBe0SH-xSmqbE_FfjK2n8F8&e=> >> 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 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jaERo6-xRrI1rqWCrakeE5WmWmBA9HsvfQ0pWtZpamE&s=k9TTzTtvPnftD3rW739Eaq2h0Q3Pge41KqyrRFQbNbI&e=> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jaERo6-xRrI1rqWCrakeE5WmWmBA9HsvfQ0pWtZpamE&s=R687MZ-ZkJaGHltsY7XUF5LWZwcPAM4v4dFTheFPQds&e=> >> >> >
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