[Wien] Need your attention please

2015-09-29 Thread sikander Azam
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

[Wien] Need your attention please

2014-01-30 Thread kalsoom Khan
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

[Wien] Need your attention please

2014-01-30 Thread kalsoom Khan
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

Re: [Wien] Need your attention please

2014-01-30 Thread Laurence Marks
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

Re: [Wien] Need your attention please

2014-01-30 Thread kalsoom Khan
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