Questions tagged [vasp]

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

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How to Model Cations or Anions for Activation Energy Barrier Calculation in VASP for Electron Exchange Reactions?

I am interested in performing activation energy barrier calculations using VASP (Vienna Ab initio Simulation Package) specifically for reactions involving electron exchange. However, I am uncertain ...
Nidhi Tiwari's user avatar
3 votes
1 answer
52 views

Creating a Hypothetical Hexagonal Monolayer Structure Similar to MoS2

I am seeking guidance on how to generate a POSCAR file for a hypothetical monolayer with a hexagonal structure similar to MoS2. Can anyone provide me with a step-by-step procedure or recommend any ...
Farah Shehzadi's user avatar
3 votes
1 answer
75 views

Controlling Initial Velocities in NVE Trajectory Simulations with VASP

"I've determined the initial velocities of the surface following its equilibration at 300 K in the NVT ensemble. Now, I aim to conduct AIMD (NVE ensemble)with the metal surface (initially defined ...
Rubi Agrawal's user avatar
3 votes
0 answers
49 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
2 votes
1 answer
63 views

Si Thin film phonon dispersion with negative frequency

I have a Si slab of thickness 0.5nm for which I want to calculate the phonon dispersion. The unitcell has 5 atomic layers and 10 Si atoms with vacuum of 10A in z-direction (a 2x2 supercell is shown ...
Mohamed Saleh's user avatar
2 votes
0 answers
36 views

Prerelaxation before AIMD with VASP

I am investigating a bulk structure by ab initio molecular dynamics (AIMD) implemented in VASP. I was wondering, how to choose the initial geometry (= POSCAR file) to run the AIMD simulation. In the ...
Lukas's user avatar
  • 121
2 votes
0 answers
26 views

How to compile VASP for non-colinear calculations?

How to compile VASP for non-colinear calculations? How to compile VASP without the flag -DNGXhalf and -DNGZhalf?
sangeeta's user avatar
3 votes
1 answer
55 views

How to get the HOMO/LUMO from spin up/down eigenvalues?

I'm working with OpenMX and see that I have eigenvalues in the output in two columns: one for spin up and one for spin down. How would I know what the total eigenvalue is? Would I just add them ...
lzzard's user avatar
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1 vote
0 answers
22 views

Spin-lattice relaxation calculation

I am trying to calculate the spin-lattice relaxation time using VASP DFPT(ibrion=8). I have got the Hessian matrix. Is it ...
BaRud's user avatar
  • 173
3 votes
1 answer
72 views

Making Deuterium POTCAR file for optimization in VASP software

How to make Deuterium POTCAR file? i have Hydrogen POTCAR file.
Rubi Agrawal's user avatar
4 votes
1 answer
55 views

Can the Electron Charge Density (ECD) have negative values and why?

In certain charge densities I am getting negative values, in the place where the atomic cores would be. I do not have access to the vasp.xml or OUTCAR files, so there is no way to determine whether ...
Pranoy Ray's user avatar
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3 votes
1 answer
109 views

VASP: Meaning of Certain Output Tags

This is just a quick question about the output tags in VASP. My output file is of the form: ...
frobenius's user avatar
1 vote
1 answer
53 views

Equilibrating Surface Temperature Through NVT Ensemble Ab Initio Molecular Dynamics

In my AIMD simulations with the NVT ensemble at T= 300K (Nosé–Hoover thermostat)for a Pd (111) surface (2*2, 6 layers) and vacuum sizes of 14 Å and 18 Å, All other INCAR tags are same(only NGZ for 14Å ...
Rubi Agrawal's user avatar
5 votes
1 answer
67 views

How may I analyze the oxidation state of any atom by analyzing the DOS plot?

I was doing DFT calculations using VASP of some transition metal compounds and plotted the density of states (DOS) along with the projected density of states (PDOS). I am wondering how can someone ...
Kratos1611's user avatar
6 votes
1 answer
170 views

Speed of atom from kinetic energy of molecule

What is the velocity of each hydrogen atom in an H2 molecule, given a kinetic energy of hydrogen molecule is 0.12 eV, when expressed in angstroms per femtosecond and assuming equal velocities for both ...
Rubi Agrawal's user avatar
4 votes
1 answer
56 views

Supercell Elastic Constant

Suppose, that one wants to study a bulk structure which is doped by several impurities. More precisely, I want to calculate the elastic constants using a DFT code (VASP) by fitting stress to strain (...
Lukas's user avatar
  • 121
3 votes
2 answers
394 views

How do I draw perovskite structure with own without CIF file?

I just wonder if there are any chemistry drawing software to draw a hybrid perovskite structure ?
Cho-Hee's user avatar
  • 31
1 vote
0 answers
36 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
2 votes
1 answer
119 views

Choice of SMASS for AIMD simulations in VASP

How can one verify that the values (0, 1, 2, and 3) in the SMASS parameter correspond appropriately to the NVT ensemble(Nose-Hoover thermostat) in the context of an ab initio molecular dynamics ...
Rubi Agrawal's user avatar
1 vote
0 answers
81 views

Disappearing vacuum layer when relaxing bilayered hBN with VASP

I'm doing geometry optimization of bilayer h-BN, a 72-atom supercell (6x6x1) with vacuum thickness of 20 Å, and I set the parameters in INCAR as below: ...
Meifeng WANG's user avatar
1 vote
0 answers
39 views

Error in VASP calculation

I have been trying to do Piezoelectric and Elastic calculations for my system in VASP, and i ended up with this error. Spin polarized Harris functional is a good joke What am I doing wrong? Here is ...
Vivek karunakaran's user avatar
3 votes
1 answer
118 views

Why is my interaction energy not converging to zero?

I have been calculating the interaction energy of a single CO2 molecule with a cristobalite silica surface (~300 atoms) using single point calculations in VASP. As I calculated the energies and ...
Xdrake's user avatar
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1 vote
0 answers
37 views

Interstitial and vacancy defects

I'm trying to insert interstitial defects in an FCC crystal with 32 atoms. And also a quick way of inserting a vacancy or doing a substitutional defect. Any code for this would be deeply appreciated. ...
Nana Kofi Boakye's user avatar
2 votes
1 answer
106 views

How may I select NCORE and NPAR in VASP?

I am using VASP/5.4.4, one node is equal to 40 core. So for calculations, I used 3 nodes, what should be the NCORE and NPAR for INCAR file?
Liaqat Ali's user avatar
2 votes
0 answers
21 views

How to calculate spilling factor in VASP?

I have noticed very big differences in VASP calculations for the TDOS and PDOS, post-processed with VASPKIT. I have read that could happen because of spilling of electrons. However, I was wondering ...
Laura's user avatar
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2 votes
0 answers
44 views

Frequency calculation using Quantum Espresso

I want to calculate the frequency using quantum espresso. How can I get the input file of frequency calculation using QE? ...
Boka Fikadu Banti's user avatar
4 votes
0 answers
71 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
2 votes
1 answer
44 views

How to make initial trajectory for incident A2 molecule on any surface?

I want to write code to simulate the impingement of any molecule on a surface at different (r, theta, and phi) angles in XYZ format.
Rubi Agrawal's user avatar
3 votes
1 answer
118 views

Dielectric tensor εij (total)

How may I calculate the Dielectric Tensor εij (total) like here? In the OUTCAR, I see both ...
Gabriel Elyas's user avatar
4 votes
1 answer
156 views

Finding HOMO/LUMO from SCF calculation: VASP

I'm running some SCF calculations in VASP, and when looking at the OUTCAR, I see that for each KPOINT there is a slightly different value for the HOMO/LUMO (looking at Band No. and Occupation values, ...
lzzard's user avatar
  • 123
4 votes
0 answers
41 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
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2 votes
0 answers
81 views

Phonon calculations using Phonopy

Hello everyone: I am doing phonon calculations to plot Helmholtz free energy against temperature. I am using Phonopy with DFPT method. Now I am done but appears if I want to use Phonopy-qha I need the ...
Nana Kofi Boakye's user avatar
3 votes
1 answer
43 views

Which pseudopotential of Hydrogen should be used in meta-GGA SCAN functional in VASP?

I am trying to use SCAN to calculate hybrid perovskite which contains H atom. In VASP wiki, I found that ...
Tieyuan Bian's user avatar
4 votes
0 answers
129 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
4 votes
1 answer
67 views

Energy Decomposition Analysis with VASP

I want to perform Energy Decomposition Analysis (EDA) between Tannic acid and K+ using VASP, is there a way to perform EDA using VASP?
douaki ali's user avatar
3 votes
1 answer
57 views

How does VESTA render files with POSCAR format

I have the following POSCAR file of a tubular structure that was created using python ...
Jaafar Mehrez's user avatar
5 votes
1 answer
127 views

How can I perform a cell shape relaxation in a specified direction using VASP?

According to VASP manual, the ISIF tag determines whether the stress tensor is calculated and which ionic degrees of freedom are varied. Suppose that I want to relax the cell shape in specific ...
Jaafar Mehrez's user avatar
1 vote
0 answers
44 views

Free energy calculation

I want to plot the relationship between free energy and temperature. I want to consider two plots, when phonons are considered and when phonons are not considered how the free energy changes with ...
Nana Kofi Boakye's user avatar
2 votes
0 answers
69 views

Wrong lattice parameter of CeO2 after structure relaxation with VASP

I am calculating the lattice parameter of CeO2 with VASP, but the optimized lattice parameter is wrong according to many references (Physical Review B 75, 035109 (2007); The Journal of Chemical ...
FaDA's user avatar
  • 121
4 votes
1 answer
198 views

Random velocity generation

How to generate random velocities in the geometry coordinates of a surface (POSCAR file) using the Boltzmann distribution law with Atomic Simulation Environment (ASE) or other codes for Molecular ...
Rubi Agrawal's user avatar
4 votes
1 answer
67 views

The Appearance of Imaginary Frequencies in Lattice Vibration Calculations with Increasing KPOINTS

I have been conducting lattice vibration calculations using the Density Functional Perturbation Theory (DFPT) method. While investigating the convergence behavior, I noticed that when I increase the ...
Jaafar Mehrez's user avatar
2 votes
1 answer
142 views

Absorption enthaply at different temprature in VASP software via ab initio molecular dynamics

Can we calculate the absorption enthalpy at different temperature in VASP software via ab initio molecular dynamics? If yes, how?
Rubi Agrawal's user avatar
3 votes
0 answers
31 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
2 votes
0 answers
33 views

Non-analytical correction for dielectric constant calculation in VASP

I am calculating the static (low-frequency) dielectric constant for a polar material in VASP. Due to the LO-TO splitting, I need to apply a non-analytical correction. My question is how to do this ...
random01's user avatar
  • 171
3 votes
0 answers
23 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
6 votes
2 answers
215 views

Fitting of Brich-Murnaghan equation of state

After performing high-pressure calculations for my ABO4 compounds using the VASP software, I am now interested in fitting the Birch-Murnaghan equation of state to either pressure versus volume or ...
Sathani Madhu's user avatar
4 votes
2 answers
258 views

Can the the relaxed energy of a material system (eV/atom) computed by DFT using VASP be positive?

If it is positive, why is it so? Is it due to specific convergence criteria or choice of pseudopotentials? I cannot check the convergence of the DFT calculations as they have been downloaded from a ...
Pranoy Ray's user avatar
  • 1,611
3 votes
1 answer
55 views

Adsorption of Li on GeC (optimization problem)

Actually I am trying to study the adsorption of Li or K on the sheet starting from the hexagon centre the system optimises with Li or (K) adsorbed over one of the Ge atoms and not remain at the centre....
Mas's user avatar
  • 31
4 votes
0 answers
54 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
3 votes
0 answers
46 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

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