7 Questions 24 Answers 0 Followers
Questions related from Maximo Ramirez
Hello, I have done some DFT calculations using VASP, relax, self-consistent, non-self-consistent, density of states. I'm working with LiMn2O4 spinel, from experimental results, I know that this...
02 February 2016 7,706 17 View
Hello, After convergence test and structure optimization I calculate band structure for LiMn2O4 using the procedure suggest in VASP documentation. First run self-consistent calculation with...
02 February 2016 4,808 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...
02 February 2016 2,907 5 View
Hello, I'm trying to get accuracy optimize structure, but the lattice constant is not consistent with experimental data. For example: I'm working with spinel LiMn2O4 (space group fd-3m:2), like...
02 February 2016 3,486 9 View
Hello, I have from experimental data voltage vs capacity graph of Lithium ion battery. In the image attach I show the curve of charge and discharge. From semiconductor course I know that the...
01 January 2016 2,786 9 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?
01 January 2016 8,752 6 View
Hello, I have followed the vasp recommendation for Density of States calculations, but now I need do some graph about it. I used LORBIR=11 and ISPIN=2. my outputs files: DOSCAR, EIGENVAL, PROCAR,...
12 December 2015 7,951 16 View
