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Questions tagged [vasp]

Questions about or related to the Vienna ab-initio Simulation Package (VASP).

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3 votes
1 answer
34 views

ERROR in NSCF calculation execution in QE

...
Thejan Hasaranga's user avatar
6 votes
1 answer
42 views

Reference energy for bands

When DFT band structure is obtained, how do we know whether it is calculated with respect to vacuum level or any other? I heard that these band structures can be calculated w.r.t. vacuum level where ...
AbPhys's user avatar
  • 801
4 votes
0 answers
38 views

Spin-orbit coupling(SOC) in geometry optimisation

When I tried including SOC during the optimization of InBi lattice constants, the lattice constant increased from 4.6 Å (without SOC) to more than 6 Å (with SOC), which seems like an 'incorrect' ...
James's user avatar
  • 95
2 votes
0 answers
41 views

Mean square displacement (MSD) graph from AIMD simulation

To get the slope from MSD graph, how to do the fitting if the graph is not perfectly linear? Do we need to do fitting only in the linear region?
SRJ's user avatar
  • 21
4 votes
0 answers
36 views

Optical properties (temperature dependent dielectric constant) calculation using AIMD/CPMD: Is it possible with Quantum ESPRESSO?

I am trying to find dielectric constant using the mentioned method (10.48550/arXiv.2211.15571). They implement AIMD in VASP. Actually, I am familier with Quantum Espresso (not VASP) and using QE, I ...
Muhammad Hasan's user avatar
3 votes
1 answer
49 views

How to calculate height of the center of the H2 molecule from surface via ASE?

I have XDATCAR file, i want to calculate graph of time vs height of the H2 molecule(center of the H2 molecule) from surface. ...
Rubi Agrawal's user avatar
4 votes
0 answers
18 views

How to use vaspkit to generate AIMD input files?

Is it possible to generate necessary AIMD input files using VASPKit? Thanks
Muhammad Hasan's user avatar
3 votes
1 answer
44 views

Why is the SCF calculation performed after VC-RELAX more energetically stable than the VC-RELAX calculation in QE

Recently, I performed a vc-relax calculation in QE. After vc-relax, I performed an scf calculation, including all the optimized parameters from the vc-relax output file (cell parameters, atomic ...
Thejan Hasaranga's user avatar
3 votes
0 answers
39 views

Is there any tool/website available by which I can generate VASP input files?

I am familiar with QE input files, but totally new in VASP. I know by using the quantum espresso input generator(https://www.materialscloud.org/work/tools/qeinputgenerator), we can use CIF file to get ...
Muhammad Hasan's user avatar
5 votes
2 answers
159 views

How to make Quantum espresso input file from Vesta?

here is the CIF file of CaCO3 (http://www.crystallography.net/cod/1010962.html). I have opened it using Vesta and get the following data: ...
Muhammad Hasan's user avatar
6 votes
1 answer
140 views

What's the temperature of the output electronic properties get from Quantum Espresso/VASP, even if we use 298 K cell info (atom position) as an input?

Normally to prepare input file (structure of materials) for Quantum Espresso/VASP, I searched the corresponding CIF file from this website (http://www.crystallography.net/cod/result.php), after that I ...
Muhammad Hasan's user avatar
2 votes
0 answers
19 views

Investigation of ferro, ferri, antiferro, para and dia magnetism using QE

Can Quantum ESPRESSO be used to investigate ferromagnetism, ferrimagnetism, antiferromagnetism, diamagnetism, and paramagnetism? If so, could you please elaborate on how these types of magnetism are ...
Thejan Hasaranga's user avatar
4 votes
0 answers
32 views
+50

Extracting and Analyzing eg and t2g Orbitals' Contributions from VASP DOS Calculations

I need assistance with extracting and analyzing the egeg​ and t2gt2g​ orbitals' contributions from my VASP DOS calculations. I have performed the necessary calculations and obtained the DOSCAR and ...
Farah Shehzadi's user avatar
2 votes
1 answer
35 views

Finding Octahedral and Tetrahedral sites

I am very new to material research. I am trying to find the xyz coordinates of all tetrahedral and octahedral sites of Pd (110) plane. I will be grateful if you could point out the xyz coordinates ...
user10238's user avatar
3 votes
0 answers
18 views

Spontaneous Polarization on a n-doped system ( ABO3 perovskite ) in VASP

I am trying to perform a spontaneous polarization calculation on a n-doped ABO3 system using the berry phase approach in VASP. I use a 3x3x3 supercell and I am trying to follow the same way we ...
Darin Joseph's user avatar
2 votes
0 answers
17 views

How to perform RPA+HF calculation in VASP?

I want to conduct some accuracy comparisons of widely used exchange functionals such as PBE-D3, r2SCAN against against reference first-principles many-body electronic structure method of random phase ...
Tieyuan Bian's user avatar
4 votes
1 answer
50 views

How to get 192 of CeO2 atoms coordinates using Vesta?

Here is the CIF file of CeO2 (http://www.crystallography.net/cod/1562989.html). One of the paper mentioned that they have used 192 CeO2 atoms constructed by 444 primitive cells. To generate the ...
Muhammad Hasan's user avatar
5 votes
1 answer
215 views

Calculating structural stability of a doped plane

The following image indicates an equation published on a reserach paper which was used to calculate structural stability in a metal atom-substituted graphene sheet. Can anyone tell me if we should ...
Thejan Hasaranga's user avatar
4 votes
0 answers
34 views

Time efficient way of conducting vc relax calculations while mainting accurate results at the same time

I believe this VC-relaxation calculation will take a significant amount of time to successfully complete. Referring to the literature (which indicates that the vanadium substitution atom is positioned ...
Thejan Hasaranga's user avatar
1 vote
0 answers
35 views

Formation and Optimization of Dimers, Trimers, Tetramers, and Beyond

What is the procedure to follow in order to computationally create clusters such as dimers, trimers, or tetramers using Quantum ESPRESSO?
Thejan Hasaranga's user avatar
2 votes
0 answers
37 views

Stiffness constants C11

How can I accurately extract and reproduce the values of $C_{11}$ for 2D hexagonal structures with two independent in-plane constants $C_{11}$ and $C_{12}$? I've used Vaspkit to extract a value of ...
Hamza Bekk's user avatar
7 votes
1 answer
90 views

Does the size of atoms influence the speed of DFT calculations when comparing systems with almost the same number of atoms

How does the size of atoms within a structure influence the speed of DFT (Density Functional Theory) calculations? considering that the calculation speed is known to scale cubically with the number of ...
Joyal sunny's user avatar
3 votes
0 answers
23 views

Magnetocrystalline Anisotropy Energy

How should one proceed in VASP to compute the magnetoanisotropy energy effectively?
Farah Shehzadi's user avatar
7 votes
0 answers
74 views

Correct method for structure optimization using DFT tools

Lets's say I want to start off DFT calculations for a material whose experimental cell constants are known. So I have two ways to get the correct structure to later on calculate, say, band structure ...
AbPhys's user avatar
  • 801
4 votes
0 answers
21 views

Identifying non-relativistic, scalar relativsitic and full relativistic POTCAR

How to identify if the given VASP POTCAR pseudopotential is non-relativistic, scalar relativistic or fully relativistic from the content of the file? For example, I found EATOM values in relativistic ...
AbPhys's user avatar
  • 801
4 votes
0 answers
36 views

MOF band structure with VASP

I am trying to calculate the band structure of a 2d material similar to a MOF: with VASP code. After calculating the Charge Density with a dense k-grid, I am using this path to calculate the band ...
Laura's user avatar
  • 1,267
6 votes
1 answer
167 views

Elastic property in Voigt, Reuss and Hill approximations

DFT tools e.g. vaspkit after post-processing elastic calculation results provide elastic properties, say, bulk modulus for bulk single crystal and bulk polycrystal. Bulk single crystal values are ...
AbPhys's user avatar
  • 801
6 votes
1 answer
122 views

Convergence Issues in VASP Relaxation Calculations

I'm encountering convergence issues in my VASP relaxation calculations, specifically related to the message 'BRIONS problems: POTIM should be increased.' I've tried adjusting POTIM, but I'm still ...
Farah Shehzadi's user avatar
7 votes
1 answer
169 views

Significant external pressure in non-SCF calculation results

I performed full structure optimisation (positions, cell volume and cell shape) using 15x15x3 k-mesh in VASP and safely assumed that the structure is reasonably relaxed as the external pressure found ~...
AbPhys's user avatar
  • 801
5 votes
1 answer
115 views

problem calculating formation energy per atom using vasp

Using the below code I am trying to calculate the formation energy per atom and bandgap given the cif file. the values that are present in the material project. but I got these values which are wrong ...
harsh's user avatar
  • 223
3 votes
0 answers
31 views

How to improve dielectric function calculated using Independent particle approximation VASP?

I am trying to reproduce a paper linked below. First i did scf calculation adding external electric field of 0.3V/A and than i use WAVECAR generated from there to compute frequency dependent ...
Khushi's user avatar
  • 153
5 votes
0 answers
27 views

How to choose vacuum value for monolayer and heterostructure?

I have read several articles but I am confused how to choose vacuum in case of 2D materials. Should we add vacuum of 20A in one side of monolayer or 10, 10A on both side of monolayer? Kindly suggest ...
Khushi's user avatar
  • 153
5 votes
1 answer
67 views

Visualize variation of lattice parameters with temperature after MD

I am interested to plot lattice parameters vs temperature after Molecular Dynamics calculation in NPT ensemble to detect structural phase transition of my system, Ex- So, I am looking for python ...
Kratos1611's user avatar
3 votes
0 answers
34 views

Electronic density of states from not the usual VASP outputs

In a very frustrating development, my VASP has decided to hang at the writing of outputs stage. While I troubleshoot that separately, for the moment I need to get an electronic density of states from ...
Andrey Poletayev's user avatar
2 votes
1 answer
84 views

Can lattice vectors have negative components for DFT calculations?

I am using VASP for DFT calculation where the lattice vectors of POSCAR file for the hexagonal system are as follows. This I generated using VESTA ...
Nilabja Kanti Sarkar's user avatar
5 votes
0 answers
38 views

About alignment of 2D monolayer band structures

I need to do the alignment of band structures of one 2D monolayer. I have created some vacancies in the 2D monolayer using VASP and calculated the band gap values (GGA) corresponding to different ...
Poonam Sharma's user avatar
2 votes
0 answers
32 views

How to rotate Octahdrals locally along with unit cell axis

As the continuation of this discussion d orbitals PDOS analysis, I am curious about crystal field effects on a given atom by analysing $m_l$ projected DOS, the individual d-orbitals are given with ...
Kratos1611's user avatar
7 votes
1 answer
130 views

How to check whether spin orbit coupling is strong or weak?

I am doing spin-orbit coupling (SOC) calculations using VASP. I had done a magnetic anisotropy calculation, but I do not know how to check whether the SOC is weak or strong. Any help would be highly ...
Khushi's user avatar
  • 153
4 votes
1 answer
101 views

Energies from single points vs. AIMD for training Machine Learning Force Fields

I am currently training a force field using machine learning techniques. One way to test the performance of the ML model is to use the force field for a production run (= molecular dynamics) and ...
Lukas's user avatar
  • 303
3 votes
0 answers
33 views

heterostructure using two monolayers from different crystal systems

How to create a heterostructure using two monolayers from different crystal systems: a hexagonal system (a = b = 3.17 Å, c = 18 Å, α = β = 90°, γ = 120°) and an orthorhombic system (a = 3.77 Å, b = 4....
Zubair Nabi's user avatar
5 votes
0 answers
66 views

Problem with using VASP with ase on a GPU

I am a newbie using VASP, currently I am trying to calculate the formation energy per atom and pre bandgap using DFT with VASP on a GPU machine. I wrote the following script for calculating the ...
harsh's user avatar
  • 223
3 votes
0 answers
51 views

Number of atoms is different in xyz file and POSCAR file. Some atom positions of listed in the xyz are missing too in POSCAR. Why?

I am trying to make POSCAR file and xyz file using vasp for NbReSi compound using VESTA. However, I notice that the number of atoms for xyz file is given as 41 whereas for POSCAR is it 36. Further, I ...
Nilabja Kanti Sarkar's user avatar
2 votes
1 answer
45 views

Structural stability of Graphene

is it acceptable if I came up with around -8.5ev/atom for cohesive energy of graphene?, Literature is in the range 7.3-7.9 ev/atom The formula used for cohesive energy calculation Codes I have used ...
Thejan Hasaranga's user avatar
4 votes
1 answer
74 views

Causes of Straight Bands in Phonon Dispersion Calculations

In my phonon calculation utilizing DFPT in VASP for a monolayer material with space group 187, I've noticed that while most of the phonon bands are positive, two of them appear to be straight. What ...
Farah Shehzadi's user avatar
4 votes
1 answer
96 views

Cut off convergence with Hubbard and long-range interactions on VASP

I have a multilayer structure formed by C,O,H,N and Cu, for a total of 174 atoms. I am thus using U+J Hubbard methodology as well as Grimme corrections within VASP code. I am doing some convergence ...
Laura's user avatar
  • 1,267
4 votes
1 answer
53 views

Can we use formation/ cohesive energy to express the structural stability of a supercell?

I have created a graphene supercell using Quantum Espresso and performed a vc-relaxation on it. Now, I need to verify whether the created structure is stable and demonstrate its stability with ...
Thejan Hasaranga's user avatar
5 votes
0 answers
31 views

How can calculate length or coordinate of any molecule in different quantum state [like (rotational quantum state)j=2] with any software or code?

How can one determine the bond length of a diatomic or tri-atomic molecule(rot. state J=3 and vib. state v=2) from its ground state bond length (x angstrom) using computational tools or programming ...
Rubi Agrawal's user avatar
5 votes
1 answer
67 views

How to convert all structure coordinates in .traj file to separate .txt files (e.g. POSCAR format files)?

I am using the ACAT code for generating the structures. ...
Rubi Agrawal's user avatar
4 votes
0 answers
37 views

CDD on the surface of a slab and in other types of (finite) systems

What would be the appropriate method of calculating the difference in charges for this type of system? For composite systems it is usually something like: $$ \Delta\rho = \rho_{system}-\sum_{i=1}^{N}\...
Gabriel Elyas's user avatar
7 votes
1 answer
106 views

Calculated adsorption energy is too high in VASP

I am trying to calculate the adsorption energy of benzoic acid into a PtRu surface, but the energy that I am finding is too high (around 40eV). The reported values are around -2.0eV for this. Also, I ...
César Catizane's user avatar

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