9 Questions 29 Answers 0 Followers
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 9,851 9 View
Dear, I'm studying LiMn2O4, I'm following the article bellow [1]. I have been done convergence test (kpoints, cutoff energy) and cell relax (ions, shape, and volume), and also have calculated DOS....
07 March 2017 4,775 21 View
Dears, I'm trying to build a doping model for LiCryMn2-yO4, the paper that I'm following1 suggests in Section III.A. Most probable doping model: "For 8-f.u. LiMn2O4 supercell, 16 Mn positions...
22 November 2016 4,620 11 View
Hello, I need perform integration of the local DOS from the valence-band bottom to the Fermi level, for get the number of electrons per atoms in local DOS in this interval. I'm using VASP. I have...
30 April 2016 1,711 8 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 4,936 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 8,643 10 View
I'm studying effect of doping LiM2O4 (56 atoms) spinel, I relaxed the structure without doped and took me 7 ionic steps to get this message reached required accuracy - stopping structural energy...
23 January 2016 1,958 30 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 7,414 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 6,500 17 View
