[Wien] Need your attention please
Resp. All I am a bit confused with some logic, please clear me on the following questions 1. what are the strengths and weaknesses of the DFT in contrast to the more traditional wave function approach 2. What are the properties of this “gas” I mean the “homogeneous electron gas” which is used as a model to obtain the LDA exchange-correlation energy? It is the same electron gas as used, say, in Drude- Sommerfeld model? 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 attention please
Dear all How can i get the equilibrium energies of the pure atomic components like Sc2CrZ compounds, so how i can get for ESc, ECr and EZ. with best regards Kalsoom___ 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 attention please
Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. with regards kalsoom___ 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 attention please
There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol WC closer to experiment. I myself do not consider agreement between expt calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 30, 2014 8:13 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. with regards kalsoom ___ 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 attention please
Thank sir Laurence Marks For your kind reply. with best regards kalsoom On Thursday, January 30, 2014 3:38 PM, Laurence Marks l-ma...@northwestern.edu wrote: There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol WC closer to experiment. I myself do not consider agreement between expt calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 30, 2014 8:13 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. with regards kalsoom ___ 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
