Dear List,
Could you please help me to get optimize lattice parameters from the procedure that I followed as mentioned below: 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=> >>> >>> >> > _______________________________________________ > 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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