Thanks Dr. Marks for the clue. checking on parameters. Thanking you, A. Kumar
On Thu, Jul 27, 2023 at 5:33 PM Laurence Marks <laurence.ma...@gmail.com> wrote: > If sgroup has given you two impurity atom sites, then their environment is > different as that is what sgroup (and other code such as nn) looks at. > Hence their EFG is different. If their environment was truly the same then > sgroup would have merged them to one, with perhaps a change in cell.. > > How they are different is impossible for us to guess as we don't know what > your structure is. If you have an oxide or insulator you can grep Bond in > case.outputnn to look at the BVS, otherwise look in case.outputnn for the > bond distances and angles. Their are many other post scf tools that will > show you that they are different, for instance grep VCOUL, CTO and others. > > -- > Professor Laurence Marks (Laurie) > Department of Materials Science and Engineering, Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Thu, Jul 27, 2023, 07:50 Ashwani Kumar <ashwani....@gmail.com> wrote: > >> Thanks Dr. Blaha, >> One more doubt. Doping in 333SC in present work >> resulted break in multiplicity of a doped site from single site (m=4) in >> undoped SC to two sites (each with m=2) in doped SC. I was expecting same >> EFGs at two sites (assuming same local chemical environment) as they are >> generated due to break in multiplicity of single site (should have same >> chemical environment). But obtained different EFGs. Please enlighten me. >> >> Should i replace one out of the two sites by original >> atom so that only one doped site remains in the system. Can calculation be >> performed without mentioning space group. >> >> Thanking you, >> A. Kumar >> >> On Thu, Jul 27, 2023 at 2:28 PM Peter Blaha <peter.bl...@tuwien.ac.at> >> wrote: >> >>> That's perfectly ok. >>> >>> You have to distinguish between a lattice (which describes the >>> periodicity) and a spacegroup (which includes possible point symmetry >>> operations like rotations,...) >>> >>> If you put atoms randomly into a cubic box, the lattice is still cubic, >>> but the spacegroup will be P1. >>> >>> Am 7/27/23 um 09:26 schrieb Ashwani Kumar: >>> > Hello everyone, >>> > I am doing SCF calculation for impurity atom (single >>> > atom) doped 3x3x3 supercell(SC) calculation. I knw that doping of >>> > impurity atom in SC breaks its symmetry. To know the space group of >>> > impurity atom doped SC, x sgroup was performed and new case.struct >>> file >>> > is obtained with determined space group. >>> > >>> > Unit cell/undoped SC--> Space group (from xrd data): Pnma (No. 62), >>> > Lattice type : orthorhombic. >>> > Impurity atom doped SC-->Space group (determined from "x sgroup"): Pm >>> > (No. 6), supercell lattice parameter: orthorhombic >>> > >>> > I want to understand that "x sgroup" determined space group of doped >>> SC >>> > to be Pm (Space group No. 6) which belongs to the lattice of >>> monoclinic >>> > but lattice parameters of 333 SC is still orthorhombic. So, >>> Case.struct >>> > file contains orthorhomic lattice parameter of 333 SC but space group >>> of >>> > monoclinic lattice type determined from "x sgroup". Is this Ok or am i >>> > doing wrong?. >>> > >>> > >>> > The doped site multiplicity (m) breaks from single site (m=4) in >>> undoped >>> > system to dual site (each with m=2) in doped system due to break in >>> > symmetry. And the two sites have different electric fields (within +/- >>> > 20%). Generation of two sites due to break in symmetry is >>> understandable >>> > but the two site have different Electric fields, i am not able to >>> > understand. >>> > >>> > Thanking you, >>> > A kumar >>> > >>> > >>> > _______________________________________________ >>> > 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 >>> >>> -- >>> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at >>> WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at >>> _______________________________________________ >>> 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 >>> >> _______________________________________________ >> 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 >> > _______________________________________________ > 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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