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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
0 answers
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How do I fill my simulation box with molecules efficiently?

I am using VASP for DFT simulations so far and want to start with AIMD of solid liquid interfaces. Now I stand before the problem of how to fill my cell appropriately with molecules. So far I have ...
And's user avatar
  • 433
4 votes
0 answers
73 views

DOS analysis from oxidation state

After aligning the bonds along Cartesian axis of octahedral for my system, I able to resolve $t_{2g}-e_{g}$ PDOS accurately (I have performed DFT+U calculation for my system in VASP). For $Ni^{2+}$ ($...
Kratos1611's user avatar
2 votes
0 answers
19 views

Latest trends and bench marks for VASP on GPU

I am thinking of getting a server with a GPU system for VASP calculations, and I am interested in learning about the latest benchmarks on these topics. Does anyone have a reference to the latest ...
A.J.'s user avatar
  • 21
4 votes
1 answer
32 views

Issue in Converging a FCC Pd crystal on VASP, errors in body text

I have been struggling optimizing a specific structure in VASP. But I keep getting errors, and it only runs for like 3 seconds. These are a few errors I get. Sometimes it doesn't have the final one ...
Raven's user avatar
  • 71
1 vote
1 answer
56 views

Why does my POSCAR file say I have 4 Pd atoms when I actually have 14 based on my structure from a crystal database?

I am having trouble getting my geometry optimization to run, and I think it may be my POSCAR. I downloaded a FCC Pd crystal structure from a crystal database. I downloaded the cif into materials ...
Raven's user avatar
  • 71
2 votes
0 answers
16 views

How the metal-adsorbate coupling matrix element 'V' is obtained?

In DFT based studies on metals for catalysis, the adsorption energy of the adsorbates is explained with the coupling matrix element V between molecular orbitals and metal d-states. Is it obtainable ...
Alukaar's user avatar
  • 363
3 votes
0 answers
39 views

How to compute molar Gibbs free energy (chemical potential) for single molecule using gaussian09?

I want to calculate the Gibbs free energy of single gas molecule (AsH3) using Gaussian 09, but I am confused between "Thermal correction to Gibbs Free Energy" and "Sum of electronic and ...
Abhishek's user avatar
3 votes
0 answers
32 views

How to make a heterostructure

I have two hexagonal structures with lattice parameters 3.425 and 3.14. I try supercell or sqrt3 method but lattice mismatch does not reduced. Is there in way to make a heterostructure from these ...
Khushi's user avatar
  • 183
2 votes
0 answers
21 views

is it possible to extract the co-ordination number vs simulation time from VASP AIMD calculations?

is there any script or software available for extracting the co-ordination number for each step from AIMD results.
SRJ's user avatar
  • 51
3 votes
0 answers
60 views

How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis to align I-Cr-I bonds parallel to Cartesian axis

I was surveying this paper Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations, where they have rotated the unit cell (without ...
Kratos1611's user avatar
1 vote
0 answers
32 views

How to align O-TM-O along z axis of unit cell of P2 like structure

I was surveying this article https://www.nature.com/articles/s41524-018-0117-4, here the P2 like layered oxide structure where he O-TM-O bonds are not aligned along the z-axis. As a result, VASP ...
Kratos1611's user avatar
3 votes
1 answer
49 views

ERROR in NSCF calculation execution in QE

...
Thejan Hasaranga's user avatar
6 votes
1 answer
69 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
  • 811
6 votes
0 answers
84 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
  • 65
3 votes
0 answers
48 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
  • 51
4 votes
0 answers
51 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
54 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
22 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
55 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
50 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
239 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
159 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
21 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
36 views

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
19 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
18 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
59 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
226 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
35 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
3 votes
0 answers
55 views

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

Can anyone please mension what is the procedure to computationally create clusters such as dimers, trimers, or tetramers for Quantum ESPRESSO calculations.
Thejan Hasaranga's user avatar
2 votes
0 answers
38 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
119 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
32 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
83 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
  • 811
4 votes
0 answers
24 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
  • 811
4 votes
0 answers
40 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
184 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
  • 811
6 votes
1 answer
144 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
174 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
  • 811
5 votes
1 answer
131 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
35 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
  • 183
5 votes
0 answers
33 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
  • 183
6 votes
1 answer
103 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
43 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
87 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
41 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
33 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
136 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
  • 183
4 votes
1 answer
112 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

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