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Questions related from Maximo Ramirez
Hello, I want know if is possible estimate the time duration of DFT calculations, based on the number of cores available in your system. If yes, could you provide an example. Thanks!
06 August 2017 9,845 9 View
Hello, I need simulate metal oxide that has two different valence state (oxidation number) in the same compound. For example: I'm working with spinel structure, LiMn2O4, experiments have been...
16 March 2016 4,911 5 View
Hello, I have been working with DFT (LDA and GGA), and now I need to performance some DFT+U calculations. But my problem is get U and J values. I have read lot of paper, but still and can't...
16 February 2016 8,628 10 View
Hello, I have unit cell with 56 atoms get it from space group fd-3m:origin 2, but now I need a cell of double number of atoms (112 atoms). How can I build a cell with the double number of atoms?
06 January 2016 7,393 6 View
Hello, I need simulate an spinel structure (LiMn2O4) using vasp. I need some do some convergence test for structure optimization, like Total energy vs lattice, Total energy vs. k-points and Total...
29 August 2015 6,492 17 View
