[Wien] Need your help please
Dear All What is no shape approximation? Regards SIkander ___ 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
Re: [Wien] Need your help please
The assumption that a apple is not a sphere Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [sikander.physi...@gmail.com] Gesendet: Montag, 21. September 2015 13:40 An: A Mailing list for WIEN2k users Betreff: [Wien] Need your help please Dear All What is no shape approximation? Regards SIkander ___ 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
Re: [Wien] need your help please
Hello Sikander, you might want to read some introductionary chapter of your favorite book on statistical physics or on thermodynamics ... My first try at a short answer would be: Calculate microscopic properties from a proper Hamiltonian and density matrix for the system. Calculate macroscopic properties from ensemble averages of these. I hope this does not add to your confusion, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 15.09.2015 10:20, schrieb sikander Azam: Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. Regards SIkander ___ 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] need your help please
Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. Regards SIkander ___ 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] need your help please
Dear user I am doing calculations on silicon dioxide, but When I make the supercell, and replace Oxygen by Nitrogen. This give me metalic nature, Please help me in this regards Regards sikander ___ 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
Re: [Wien] need your help please
Resp. Prof. Víctor Luaña Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV band gap, but when I doped Nitrogen at Oxygen site then I get metallic nature. This is the confusion. Regards sikander On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña < vic...@fluor.quimica.uniovi.es> wrote: > On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote: > > Dear user > > I am doing calculations on silicon dioxide, but When I make the > supercell, > > and replace Oxygen by Nitrogen. This give me metalic nature, > > Please help me in this regards > > Sikander, > > Silicon nitride, Si3N4, exists in nature as a ceramic and very hard > material. The description in your e-mail does not corresponds to this > compound. Try to revise your ideas on chemistry. The cif of Si3N4 can > be found in the "Crystallography Open Database" > > > > Regards, > Dr. Víctor Luaña > -- > . ."In science a person can be convinced by a good argument. > / `' \ That is almost impossible in politics or religion" >/(o)(o)\ (Adapted from Carl Sagan) > /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor > / '`'` \ que lo malo, porque la mediocridad no es un grado, es una > | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 > | |'`'`| | (Mediocre is worse than good, but it is also worse than > \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) > ===(((==)))==+= > ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of > problems, > ! Departamento de Química Física y Analítica ! the urgent and the > important. > ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not > important, > ! e-mail: vic...@fluor.quimica.uniovi.es ! and the important are never > ! phone: +34-985-103491 fax: +34-985-103125 ! urgent. > ++(Dwight D. > Eisenhower) > GroupPage : http://azufre.quimica.uniovi.es/ > ___ > 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
Re: [Wien] need your help please
On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote: > Resp. Prof. Víctor Luaña > Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV > band gap, but when I doped Nitrogen at Oxygen site then I get metallic > nature. This is the confusion. Sikander, Then you are trying to simulate a N:SiO2 system. You must explore the concentration of the N impurity in your SiO2 host and how to model the charge compensation of replacing the original O(-2) center by a N(-3) one. SiO2 is basically an ionic system, after all. No doping at small concentrations will transform that. Good luck, Víctor ___ 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
Re: [Wien] need your help please
On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote: > Dear user > I am doing calculations on silicon dioxide, but When I make the supercell, > and replace Oxygen by Nitrogen. This give me metalic nature, > Please help me in this regards Sikander, Silicon nitride, Si3N4, exists in nature as a ceramic and very hard material. The description in your e-mail does not corresponds to this compound. Try to revise your ideas on chemistry. The cif of Si3N4 can be found in the "Crystallography Open Database" Regards, Dr. Víctor Luaña -- . ."In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==+= ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems, ! Departamento de Química Física y Analítica ! the urgent and the important. ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important, ! e-mail: vic...@fluor.quimica.uniovi.es ! and the important are never ! phone: +34-985-103491 fax: +34-985-103125 ! urgent. ++(Dwight D. Eisenhower) GroupPage : http://azufre.quimica.uniovi.es/ ___ 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] Need your help please
Dear all I need the answer for the following question I am using the Wien2k code to calculate the imaginary part of the complex dielectric function has certain limitations: the local field effects are neglected, phonon contributions to the optical spectra band gap and excitonic effects are not taken into account. But how i can comment the accuracy (reasonability) of the obtained optical spectra. with best regards sikander ___ 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
Re: [Wien] Need your help please
In a spin-polarized case, you have to calculate both spins (up and dn), before you can run x lapw2 -up -fermi Probably this cannot be done directly in xcrysden, but you need to execute x lapw1 -dn in a terminal window. On 05/05/2015 01:40 PM, Sikander Azam wrote: Resp. All Calculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2 'FERMI -# of k-points in up and down not equal: 'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regards sikander ___ 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.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
Re: [Wien] Need your help please
Resp. P.BlahaThanks sir for your kind reply.with best regardssikander On Tuesday, May 5, 2015 5:33 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: In a spin-polarized case, you have to calculate both spins (up and dn), before you can run x lapw2 -up -fermi Probably this cannot be done directly in xcrysden, but you need to execute x lapw1 -dn in a terminal window. On 05/05/2015 01:40 PM, Sikander Azam wrote: Resp. All Calculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2 'FERMI -# of k-points in up and down not equal: 'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regards sikander ___ 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.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Need your help please
Resp. AllCalculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ 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
