Dear Prof. Laurence, thank you very much for the reply.
thanks, On Tue, Jul 17, 2018 at 4:17 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of > the nickelates as well. > > N.B., you had a a typo; Ca 3+ is impossible in compounds. > > _____ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Tue, Jul 17, 2018, 3:52 AM pachineela rambabu <rams....@gmail.com> > wrote: > >> Dear Dr. Victor, >> I am looking for the bandstructure of a compound in >> which the mixed valence state exists for an element between +2 and +3 >> states. Now I want to find the bandstructure for both +2 and +3 states, >> that is why I asked the question in the forum. >> >> thanks, >> >> >> On Tue, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal < >> vic...@fluor.quimica.uniovi.es> wrote: >> >>> * pachineela rambabu <rams....@gmail.com> [2018-07-17 09:35:49 +0530]: >>> > Dear Users, >>> > I am working on CaCdGe compound. I want to do the >>> > calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from >>> > Wien2k. >>> >>> Rambabu, >>> >>> Solid state is made of neutral molecules. In gas phase you can think of a >>> +3 charged molecule. In a solid that's not realistic. You must design or >>> determine a crystalline structure in which the oxidation state of the >>> atom >>> you want to study appears. Even your language "How to get 3+ from Wien2k" >>> makes the spine tremble. Have you received any kind of instruction on >>> solid state? >>> >>> May I recommend you a nice book on the subject? >>> >>> Richard M. Martin, "Electronic structure", basic theory and practical >>> methods, (Cambridge University Press, 2004) >>> >>> >>> Good luck, >>> Víctor Luaña >>> -- >>> . . One should not treat others in ways that one would not like >>> / `' \ to be treated >>> /(o)(o)\ (Golden rule of ethics) >>> /`. \/ .'\ >>> / '`'` \ "Freedom!, freedom!, freedom! After that put whatever >>> | \'`'`/ | term you like" >>> | |'`'`| | --Largo Caballero (socialist, spanish president in the >>> exile, >>> \/`'`'`'\/ shortly before dying) >>> ==(((==)))===================================+ A person is slave of his >>> words >>> ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. >>> ! Departamento de Química Física y Analítica ! >>> ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of >>> morals >>> ! e-mail: <vic...@fluor.quimica.uniovi.es> ! prevent you from doing >>> what is >>> ! phone: +34-984080927 fax: +34-985103125 ! right." >>> +--------------------------------------------+ -- Salvor Hardin, >>> "Foundation" >>> GroupPage: <http://azufre.quimica.uniovi.es/ >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__azufre.quimica.uniovi.es_&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=uHXx92HcdKfSIN4IQdv2ME902hkgqkKd7PdoqSQIvsE&e=> >>> > >>> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__scholar.google.com_citations-3Fuser-3DIbl1BWAAAAAJ-26hl-3Des&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=IHltZevh9o00hEunyo7AHHsJIYcdvb4QVOVJtP5Mb6I&e=> >>> > >>> git-hub: <https://github.com/aoterodelaroza >>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_aoterodelaroza&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=8EYi__zuWvVL5fqhDCfRBYYZ9dwwm2BI3FagHuIPGY8&e=> >>> > >>> ORCID: 0000-0003-4585-4627; RID: H-2045-2015 >>> >>> _______________________________________________ >>> 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=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=p5zTMDbQe3wogUm5gZGor6PCdHDRudjPlLlhB4_OoSg&e=> >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >>> wien@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=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=uCvH_4H3z0D5u4nVhBQYVPV9DlupiXA8ysjQB6jAmZg&e=> >>> >> >> >> >> -- >> *P. Rambabu* >> PhD Scholor >> Physics, IIT Hyderabad >> Mobile: 9074508220. >> > > _______________________________________________ > 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 > > -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220.
_______________________________________________ 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