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Questions tagged [vasp]

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

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Different Results obtained while doing multiple runs from same inputs in VASP

I have been trying to optimize the parallelization parameters in VASP. By varying the parameters(such as KPAR and NCORE) I am trying to reduce the Elapsed time that is printed at the end of each line. ...
Parmeet Singh EP 066'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
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6 votes
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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
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6 votes
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134 views

Is there a way to set the spin multiplicity in a VASP calculation?

I will greatly appreciate if someone can point to whether I can specify the spin multiplicity of a vasp calculation? I am trying to get the potential energy mapping of a system with neutral slab and a ...
Xdrake's user avatar
  • 541
6 votes
0 answers
79 views

How can we calculate transverse and longitudinal optical phonon frequencies

Could you please help me to calculate the "transverse and longitudinal optical phonon frequencies" from phonopy+vasp output files? These parameters will help me to calculate the high-...
rekha's user avatar
  • 61
6 votes
0 answers
165 views

DFT+U for RPA Ground State

For RPA calculations in VASP, a four step process can be utilized where the first step is to compute the occupied orbitals at either the GGA or hybrid GGA level. I am curious with materials that are ...
Tristan Maxson's user avatar
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
5 votes
0 answers
40 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
5 votes
0 answers
71 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
5 votes
0 answers
33 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
0 answers
76 views

Can the electron charge density of two material systems be similar?

Broadly given two electron charge density (ECD) fields, is it possible to distinguish between the elements present in both the systems? Since the ECD does not explicitly present any information on the ...
Pranoy Ray's user avatar
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5 votes
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56 views

How to calculate anisotropic exchange J $J_{xy}, J_{xz}, J_{yz}, J_{yx}, ...$ using 4-state mapping and DFT?

In this review, the authors present several schemes to calculate various quantities like single-ion anisotropy, DMI, and anisotropic exchange J using DFT. For instance, the DMI term in the y-direction ...
TribalChief's user avatar
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5 votes
0 answers
48 views

Error correction software for VASP calculations

I am looking for error correction packages for VASP calculations that can be integrated into a high-throughput worfklow. Ideally the software would both find and propose fixes for errors at runtime, ...
kpoint's user avatar
  • 149
5 votes
0 answers
190 views

HSE06 band structure calculation in VASP stuck

I am performing the HSE06 band structure calculation after starting from pbe scf WAVECAR. The input file looks like this ...
Chan's user avatar
  • 649
4 votes
0 answers
47 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
4 votes
0 answers
21 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
4 votes
0 answers
35 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
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
4 votes
0 answers
23 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
38 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
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
4 votes
1 answer
63 views

Calculating the heat capacity at constant pressure of a solid in its liquid state using AIMD as implemented in VASP

I am trying to calculate the heat capacity at constant pressure of Silicon in its liquid state. For the same, I am using the example given in VASPwiki https://www.vasp.at/wiki/index.php/Liquid_Si_-...
Niraja moharana's user avatar
4 votes
0 answers
39 views

Calculating excitonic optical properties with BSE level in VASP

I have been working on 2D material systems and their heterostructures. While calculating BSE excitonic optical properties in VASP, I encountered that the 2D material property is well matched with ...
Hydronics Lab's user avatar
4 votes
0 answers
75 views

Creating a QPOINTS File for Phonon Calculations in VASP

How to construct a QPOINTS file for phonon calculations in VASP, and when is it employed instead of KPOINTS during a VASP standard run for phonon calculations? Could anyone also provide the preferred ...
Farah Shehzadi's user avatar
4 votes
0 answers
53 views

Comparison of Brillouin Zone Sampling Methods: K-points vs. Q-points

When conducting phonon calculations in VASP using DFPT (Density Functional Perturbation Theory), how do the results obtained using KPOINTS and QPOINTS files compare?
Farah Shehzadi's user avatar
4 votes
0 answers
168 views

Electronic Convergence issues for DFT+U+SOC in VASP for magnetic materials

While performing DFT+U+SOC calculation in VASP for the material $\mathrm{Mn_3Sb}$ my calculation is not at all converging. Here I am attaching the necessary input files. I have come across some ...
user192399's user avatar
4 votes
0 answers
45 views

Photorealistic Rendering: How To?

i have started computationally modelling materials from first principles recently, my code of choice being VASP [6.1.0]. Recently i have come across this paper in Nature: DOI:10.1038/s41567-023-01960-...
F.N.'s user avatar
  • 41
4 votes
0 answers
175 views

How to tell when a VASP calculation has truly converged?

I am relatively new to VASP, and have been running a calculation with EDIFF = 1E-6, EDIFFG = -2E-2 (along with other INCAR settings). Some of the output is displayed below: ...
frobenius's user avatar
  • 133
4 votes
0 answers
66 views

Noise in VASP Band Structure Generation with SOC

What could be the reason behind encountering noise at the starting point while using VASP with SOC for generating a band structure? Despite attempting various approaches such as increasing line ...
Basant Ali's user avatar
4 votes
0 answers
82 views

How do I calculate XPS spectra for molecules to match experimental spectra?

I am trying to calculate the XPS spectra using the ICORELEVEL method in VASP, both using initial and final state approaches, for C1s and F1s electrons. My systems are single molecules. However, my ...
Hashan Peiris's user avatar
4 votes
0 answers
75 views

Issue with py4vasp and Jupyter Lab Integration on Windows 10?

I am currently working on a project involving py4vasp for crystal structure analysis. I have successfully installed py4vasp, Jupyter Lab, and Jupyter Notebook in a Conda environment. When I attempt to ...
Trivaani Yadav's user avatar
4 votes
0 answers
32 views

What are the general principles of setting parellelization options in VASP?

I am doing the computation of a perovskite system of 20 atoms in a supercell. I know that options like NPAR and KPAR, and the numbers of cores used for computations can greatly affect the efficiency, ...
蕭力諶's user avatar
  • 441
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
31 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
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
3 votes
0 answers
46 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
3 votes
0 answers
46 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
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
3 votes
0 answers
31 views

Magnetocrystalline Anisotropy Energy

How should one proceed in VASP to compute the magnetoanisotropy energy effectively?
Farah Shehzadi's user avatar
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
3 votes
0 answers
38 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
3 votes
0 answers
38 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
3 votes
0 answers
58 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
3 votes
0 answers
29 views

Assistance Needed in Replicating Charge Density Difference Plot for g-C3N4/Pt System

I'm currently facing a challenge in replicating the charge density difference (CDD) plot showcased in Figure 7(b) of this paper. Specifically, I'm attempting to reproduce the CDD plot for the ...
Nidhi Tiwari's user avatar
3 votes
0 answers
63 views

BoltzTraP : getting the error 'segmentation fault'

I am doing some calculations with Quantum Espresso and wanted to calculate the electronic conductivity of my 2D nanosheet using BoltzTrap. After the successful creation of the BoltzTraP.def and the ...
Youssef Chlikhy's user avatar
3 votes
0 answers
155 views

How do I get piezoelectric constants from VASP?

I tried calculating Piezoelectric properties for a material using VASP with IBRION=8(DFPT) and LEPSILON=.true. . The piezoelectric tensors for ionic and electronic contributions turned out to be in ...
Vivek karunakaran's user avatar
3 votes
0 answers
49 views

DOS in HSE06 - KPOINTS

To calculate DOS using HSE06, is it necessary to use a denser KPOINTS? PS: steps: preconverge PBE --> HSE06 (Damped, LSUBROT=true, ISMEAR=-5)
Gabriel Elyas's user avatar
3 votes
0 answers
39 views

How to perform atomistic spin dynamics (ASD) Ab Initio Molecular Dynamics (AIMD) using VASP?

I have tried normal AIMD simulation using VASP for Non magnetic materials. Now, I am interested to perform the molecular dynamics simulations for the finite temperature for Magnetic materials to ...
prakash g's user avatar
3 votes
0 answers
25 views

How to get energy gap change at specific high symmetry points during ab initio molecular simulations?

I want to check the energy gap change during finite temperature ab initio molecular simulations. The results may look like this picture: How can set aimd simulation to get this result in VASP?
Tieyuan Bian's user avatar
3 votes
0 answers
76 views

Discrepancy between Force Convergence in Geometrical Optimization and SCF Calculation in VASP: Reasons and Troubleshooting Suggestions

During a geometrical optimization of ions and lattice parameters in VASP, the forces acting on atoms were minimized to less than 0.01 eV/Å. However, when performing the subsequent self-consistent ...
Jaafar Mehrez's user avatar