Questions tagged [vasp]

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

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13
votes
3answers
497 views

Geometry optimization for n-layers in VASP

What is the best way to optimize monolayer geometry in VASP? Should the same method be used for an n-layer (n=2,3,4,5)?
18
votes
3answers
1k views

k-points and ENCUT convergence tests before or after relaxation?

Let's say I want to relax a structure using VASP. K-points and ENCUT convergence tests must be conducted before or after relaxation? and which tags should be ...
23
votes
1answer
322 views

What are good ways to reduce computing time when working with large systems in VASP?

I know that parallelization is an important factor, however, I wanted to know if there are any other methods of reducing computing time when dealing with large systems without sacrificing accuracy. ...
17
votes
1answer
433 views

Are there problems with the Tran-Blaha modified Becke-Johnson potential (mBJ, a.k.a. TB09) in Quantum ESPRESSO?

I have used the modified Becke-Johnson (mBJ) exchange potential before, as it was developed and implemented in Wien2K by Fabien Tran and Peter Blaha (1). In 2013, Éric Germaneau et al. implemented mBJ ...
12
votes
4answers
555 views

How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

Let's say I want to make k-point convergence test for graphite. And let's say it converges at 12x12x4. Do I first need to do a k-point convergence test for equal k-points on xyz directions then make ...
11
votes
2answers
464 views

Parallelization in VASP

I have a system that has 1 k-point, 54 atoms, NBANDS=152, and NGZ=80. I'm running an AIMD simulation on VASP version 5.4.4 The ...
11
votes
1answer
273 views

Simulated low energy electron diffraction (LEED) patterns

What modern software supports the generation of LEED patterns? It seems most LEED simulation packages are quite old and do not work on modern hardware. Is there something that prevents common ...
6
votes
1answer
291 views

Can a file in the Gaussian CUBE format be voxelized?

My aim is to voxelize a CHGCAR file. I am trying to build up a workflow to do the same. With the aid of the Matter Modeling community members, I have figured out a way to convert a CHGCAR file into ...
18
votes
9answers
8k views

How to master Fortran with minimal effort?

Fortran language is used in many first-principles matter modeling codes, such as VASP and QE. These codes usually include many ...
23
votes
2answers
1k views

Quantum ESPRESSO vs VASP

We know that both Quantum ESPRESSO and VASP can perform lots of different kinds of simulations of materials. But what can VASP do that Quantum ESPRESSO can not, and vice-versa?
15
votes
2answers
748 views

What is the difference between Ultrasoft, ONCV and PAW Pseudopotentials? Which is better for a spin-orbit coupled calculation?

I am trying to do spin-orbit coupled calculations for various topological insulators. I have found papers using Quantum Espresso with ONCV pseudopotentials and papers using VASP with PAW ...
15
votes
1answer
321 views

What are the pre/post processing tools available for VASP?

I am aware of pyPROCAR and VASPKIT. Are there any other tools supporting VASP
17
votes
1answer
262 views

How does the mBJ potential give an accurate band gap as compared to LDA and GGA?

I am not able to understand the literature on how the modified Becke-Johnson(MBJ)$^{[1]}$ potential gives an accurate bandgap. Can someone please help? Thank you. The formula for the potential can be ...
16
votes
1answer
208 views

Difference between potential energy, free energy and Coulomb energy in solid state physics

I often encounter terms such as (Helmholtz, Gibbs) free energy, potential energy and total energy when describing the energy of a physical system at atomic level. Sometimes I stumble upon Coulomb ...
18
votes
2answers
146 views

Calculating binding energy between two systems

Regarding the calculation of binding energy of molecular absorption on graphene, for which this has been discussed before, the process of calculating $E_{AB}$ is fairly straight forward, i.e., it is ...
12
votes
2answers
627 views

mBJ-LDA band structure calculation using VASP

I tried to create a band structure with the mBJ-LDA method using VASP. I found information that the KPOINTS file should be created according to the "0-weight (...
11
votes
1answer
211 views

How to start with structural defects in monolayer?

First of all, thank you for your help! You are so helpful every time. I would like to calculate the influence of the structural defects on the electronic structure in the HfS2 monolayer. With VESTA ...
11
votes
2answers
149 views

Which properties of a material calculated using density functional theory are affected by smearing?

Smearing (smearing width $\sigma$, to be precise) has always been confusing. I understand what it is but can't pin it down when it comes to DFT calculations. Should it be converged like k-points and ...
7
votes
1answer
70 views

Work Function Problem

2D materials (such as graphene) are mostly exfoliated from their 3D bulk counterpart. I am wondering how we can calculate work function for a 2D material? Normally electrostatic potential in the out-...
5
votes
1answer
91 views

How to do VASP convergence tests, and how to get two plots of Encut and k-points wrt to total energy? I want to do convergence for Mg2Si

I am using VASP for the first time and do not know how to do convergence tests. How are convergence tests done in VASP and how do we get two plots of Encut and k-points with respect to total energy? I ...
14
votes
1answer
197 views

Standard values for level of convergence

In matter modelling we use self consistent approaches for calculating different properties. Many DFT codes find the ground state of the system by determining total energy self consistently. Going ...
12
votes
1answer
279 views

Why is the Nonequilibrium Green’s function (NEGF) method for quantum transport not implemented in plane wave codes like VASP and Quantum Espresso?

DFT codes like Siesta, QuantumATK, Questaal, and Smeagol having localized basis sets have NEGF implementations available. But not in plane wave codes like VASP and Quantum Espresso. Why is it so?
12
votes
0answers
108 views

Correlation Functions in the Cluster Variation Method [closed]

I've been referring to Dr Mohri's paper [DOI: 10.1007/s11837-013-0738-5] for the cluster variation method (CVM). I wish to calculate the configurational entropy of a binary FCC system. Cluster ...
11
votes
1answer
97 views

Binding energy calculation for Zn atom on armchair graphene slab?

I am trying to repeat the result of this paper for Zn absorbed on the armchair graphene slab. The relaxed top and side structures are the following: The relaxed structure is almost the same as the ...
10
votes
1answer
168 views

How to calculate the formation energy of a monolayer using VASP?

I want to calculate the formation energy of WS2 monolayer unit cell using VASP. I am wandering if you could show me the detailed ...
10
votes
1answer
113 views

How to remove the fake k-points from vasprun.xml file in the calculation of HSE06 band structure?

Is there any script that can remove fake k-points from a vasprun.xml file for HSE06 band structure calculation? Because removing it manually is a time-consuming ...
9
votes
1answer
219 views

Electric Field Calculations in VASP

Can someone share appropriate tags and method to apply Electric Field in VASP?
9
votes
2answers
208 views

Problem related to the calculation of elastic constant with VASP5.4.4

I am using VASP5.4.4 to calculate the mechanical properties of the cubic phase SnTe. The structure can be found in the materials project website. In detail, I use the following INCAR to calculate the ...
8
votes
1answer
238 views

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

Taking a bulk WS$_2$ (bilayer) structure and relaxing it with ISIF=3 and IVDW=10 (DFT-D2 method) using the VASP code. Then ...
8
votes
1answer
67 views

Benchmark test cases for DFT program or VASP?

Cross-posted on reddit/comp-chem. I am trying to build my workflow of using DFT to predict properties of some materials, but I am not sure if I do it all right, so I think there might be some ...
8
votes
1answer
228 views

Is LDA better than GGA for elastic constants?

I have calculated elastic constants for Si, GaAs, and GaN using LDA and GGA in VASP. LDA is giving better results than GGA for elastic constants. Is there is a reason behind the good results by ...
8
votes
1answer
233 views

How to carry out HSE06+SOC band structure calculation using VASP?

I could not find any good source for this type of calculation. I'd be very appreciated if someone who is experienced with that to show it step by step
7
votes
2answers
117 views

What is the format of the electron-density data in a CHGCAR file?

Rephrasing the above, what is the pattern in which the electron-density data is stored in the CHGCAR file? I understand that the electron density data in a CHGCAR file is in the form of a 3D Fortran ...
6
votes
1answer
111 views

How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?

I am searching of how to set the tags NCORE, KPAR and NBANDS on a specific systems to speed up calculations. Could you please tell me the rules to follow ?
4
votes
1answer
76 views

How to process electron-density data from a CHGCAR for better handling?

We all know that Vesta helps us visualize the electron clouds present in the CHGCAR data, but I am looking for a better way to process the electron-density data we get in a CHGCAR file for compact ...