Shaira Narido

13 Questions 29 Answers 0 Followers

Questions related from Shaira Narido

How to interpret DOS graphs from DFT calculations?

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 7,675 6 View

Can we use VASP for DOS calculation of isolated molecule in vacuum?

Hi, I am studying how to use VASP to obtain DOS for several systems. I'm trying it on H2 molecule and I get really weird results. All the states are way above Fermi level. I am thinking that DOS...

26 June 2017 3,756 5 View

How to perform Bader Charge Analysis steps from VASP output?

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 466 15 View

In VASP, are there any critical tag in INCAR that must be set when calculating doing Bader Charge Analysis and Charge Density Difference Analysis?

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 6,890 12 View

How do I properly calculate the VASP output files for DOS?

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 7,960 4 View

In VASP, how do we determine the best number of k points for DOS calculations?

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 385 5 View

In VASP, is using guassian smearing (with sigma 0.01) acceptable for energy comparison?

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 8,218 3 View

In VASP, where do we get the appropriate VDW_C6 and VDW_R0 for elements beyond Xe?

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 2,377 3 View

In VASP, what is the best ISIF setting for geometry relaxation?

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 1,235 4 View

Should ISYM be switched off when dealing with adsorbates on crystalline substrates?

If you have a substrate with crystalline structure (such as metal) and you have asymmetric molecules (such as NO, CO2, etc) in your supercell, it would seem that the system is not perfectly...

12 June 2015 6,426 4 View

In VASP, should the symmetry (ISYM-tag) be switched off for atom and slab systems?

I was reading Computational Materials Science by June Gunn Lee, and in his examples he turned off the symmetry for systems which I feel is symmetrical. I'll give examples: In page 202, the system...

26 January 2015 8,163 2 View

In VASP, will a wrong MAGMOM setting affect the energies and convergence speed?

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 2,690 4 View

How do you make VASP calculations faster?

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 4,105 14 View