10 Questions 23 Answers 0 Followers
Questions related from Shaira Narido
Hi, I have some specific questions regarding the interpretation of DOS plots from DFT softwares (e.g. VASP). 1. What does it mean when the peaks broadened after material alterations (e.g. addition...
04 July 2017 7,632 6 View
Hi, I just want to verify if these are the correct steps to Bader Charge Analysis: Steps: 1. Relax the system to a converged geometry. 2. Using the relaxed geometry, perform static calculation...
20 January 2017 459 15 View
I studying how to generate charge density difference graphs and how to do Bader Charge analysis. There is a very good PowerPoint on generating charge density difference graphs (see link...
27 May 2016 6,884 12 View
Dear all, May I confirm if the following steps are correct in generating the output files for DOS? Relax the system to its converged geometry. Do SCF calculations with the converged geometry from...
03 March 2016 7,954 4 View
Greetings! In energy and relaxation calculations, I do a convergence test to determine the best number of K points. I do this by varying the k points number N x N x 1 and getting the energy. When...
20 January 2016 378 5 View
Greetings! I relaxed different geometries to determine the best site of adsorption. I then did static calculations of each relaxed geometry to calculate the adsorption energy using the formula...
17 January 2016 8,212 3 View
I want to use IVDW=1 for vdW correction in VASP. According to the manual, if there are elements beyond Xe, one should explicitly write the VDW_C6 and VDW_R0 for elements beyond Xe since these...
31 August 2015 2,370 3 View
I personally prefer ISIF=2 so that the volume of the supercell will stay constant. This makes comparison with other systems easier since I am assured that they will have the same supercell shape...
12 June 2015 1,229 4 View
If you are just interested in the energy of the system and this system has Fe atoms, will it matter to set the MAGMOM tag? Will it affect the computed energies or affect the convergence speed if...
23 January 2015 2,684 4 View
I saw that there are many ways to make VASP calculations faster. I have some questions regarding these methods. (1)Set ALGO=F. Basically, this uses Blocked Davidson algorithm in the first five...
20 January 2015 4,006 14 View