Questions tagged [vasp]

For questions about use of the Vienna Ab initio Simulation Package (VASP).

13 questions with no upvoted or accepted answers
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11
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Inconsistent data of chemical potential from different papers

I am looking for chemical potential from literature.$^{1,2}$ I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. U ...
10
votes
0answers
148 views

Constraining coordination or bond lengths for certain atoms in VASP

I have a structure composed of many MX4 tetrahedral units. When doing MD on this structure I find that just one M atom moves into a trigonal planar coordination (MX3). I was wondering how to set ...
7
votes
0answers
43 views

Single electron transfer periodic DFT in VASP

I have the following question: I am currently studying the electrocatalytic CO2RR on Cu materials using periodic DFT calculations and I am using the CHE model to describe the proton electron transfer ...
7
votes
0answers
99 views

The gap was open when I was doing an HSE + SOC DFT calculation

I used VASP as my DFT software to do a calculation on an anti-perovskite crystal. I try to reproduce the band structure from literature which was calculated based on HSE + SOC calculation. Their ...
7
votes
0answers
112 views

How to build amorphous Al2O3 using the AIMD method implemented in VASP?

I want to build amorphous Al$_2$O$_3$ with the AIMD (ab-initio molecular dynamics) method implemented in VASP. I know that two procedures should be taken into account, namely 1st: melt 2nd: quench ...
6
votes
0answers
39 views

How to estimate adsorption energy of Li atom on graphene?

I would like to reproduce the data of adsorption energies published in paper. For example, they say the adsorption energy for Li atom on graphene is -1.19 eV (estimated by GGA-PBE). I used vasp (5.4) ...
6
votes
0answers
58 views

How to optimize the geometry of beta PHB in VASP?

I would like to calculate the elastic constants of beta PHB. From this paper. I know that it has P3221 space group. The beta PHB has upward and downward chains, which exist at one lattice site with 50%...
6
votes
0answers
62 views

Phonon Frequencies and Free Energy with respect to polymorphs

I have a material that can crystallize in either a cubic or tetragonal polymorph depending on the synthesis. I used DFPT in VASP and calculated the phonon band structures. I see that the cubic has all ...
6
votes
0answers
60 views

In VASP, which option is better for monolayer relaxation: ISIF=3 or ISIF=4?

Since I have started working on monolayers I was using the ISIF=3 tag for relaxation, this was after recompiling VASP with the modified "...
5
votes
0answers
36 views

What parameters are needed to calculate the Dzyaloshinskii-Moriya interaction (DMI) using VASP?

I want to calculate the Dzyaloshinskii-Moriya interaction (DMI) at the interface of the Co/Pt structure. This Hamiltonian is written in the following form: \begin{align} H=D_{ij}(S_{i}\times{S_{j}}) \...
5
votes
0answers
54 views

How to do a Sampling on the boundary of Brillouin zone in VASP

I use VASP to do my DFT calculation. I have to do a self consistent calculation to generate my CHGCAR. I want to ask is there anyway to write the KPOINTS file to generate K-meshing grid which can ...
4
votes
0answers
41 views

Should I add vdW interaction to estimate chemical potential of metallic elements?

I am considering layered oxides $\ce{LiCoO2}$. Previous papers suggested that vdW interaction should be added to get lattice parameters closer to experimental data. I would like to dope other elements ...
4
votes
0answers
36 views

What are the TS, MBD keywords for new (5.4.+) VASP versions?

I tried IVDW = 2202 for MBD as mentioned on the website but I got the following error: ...