2 Questions 3 Answers 0 Followers
Questions related from Luis Arturo Correa
How to create a "Surface Kinetic File" for CHEMKIN PRO starting from a mechanism derived by Density Functional Theory? The DFT mechanism has several elementary reactions involving molecular...
12 June 2019 4,459 5 View
How NG(X,Y,Z) and/or NG(X,Y,Z)F tags (or any other tag related with the control of the FFT-mesh) should be set in order to get the same number of grid points in both the CHGCAR and the ELFCAR? For...
28 July 2018 7,462 2 View