Questions tagged [vasp]

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

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

i have use ACAT code for generate the structures. from acat.build.ordering import SymmetricSlabOrderingGenerator as SSOG from ase.build import fcc110 from ase.io import read from ase.visualize import ...
Rubi Agrawal's user avatar
2 votes
0 answers
11 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
34 views

Introducing a vacuum space in z direction for 2D monolayer calculations

Is the introduction of a vacuum in the z-axis necessary when utilizing a 2D monolayer material for Density Functional Theory (DFT) calculations in Quantum Espresso? (This is due to the fact that only ...
Thejan Hasaranga's user avatar
2 votes
0 answers
23 views

PDoS using mBJ in vasp

I have calculated the band structure of a compound using mBJ-LDA potential and plotted it using the p4vasp package. However, i am not able to get Partial DoS from these calculations. I have followed ...
Vivek Gusain's user avatar
4 votes
0 answers
36 views

Exploring Electronic Properties: Density of States (DOS) and Band Structure Analysis with Gnuplot?

How can one plot Density of States (DOS) and Band Structure using Gnuplot, and could you provide a sample script to accomplish this task effectively?
Farah Shehzadi's user avatar
2 votes
0 answers
40 views

how to do 2D material supercell convergence?

I do not have lattice parameter of my 2D MXene material, so i am doing convergence test of lattice parameter for a supercell 221 using the INCAR file. Firstly am I using the correct approach for ...
Khushi's user avatar
  • 21
2 votes
0 answers
26 views

Getting error Iin VASP caclulation while i am trying to run PBE-SOC Bandstrucutre calculation

The error message is: ...
Zubair Nabi's user avatar
4 votes
1 answer
38 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
27 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
6 votes
1 answer
52 views

VASP & Q.E - Crossing in the band structure in Weyl (nodes) and Dirac materials

I was doing some calculations involving Selenium (my advisor gave me this "task" as training. I'm an undergraduate student.), which exposes the Weyl nodes in its band structure, and I tried ...
Gabriel Elyas's user avatar
2 votes
0 answers
18 views

Exploring Band Structure and Density of States Visualization Tools for VASP Calculations

I'm currently working with VASP and need recommendations for the best tools to effectively plot band structures and density of states obtained from VASP calculations. Could you please share your ...
Farah Shehzadi's user avatar
3 votes
0 answers
23 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
4 votes
0 answers
61 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
42 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
1 vote
0 answers
32 views

Free Cloud Computing for VASP Simulation

I am looking for suggestions for a free cloud-computing platform for running the VASP simulations. I do have the VASP license. I am also ok, if I am allowed to use for a week or so. I can also install ...
Schrodinger's user avatar
2 votes
0 answers
33 views

How to choose k grid using pymatgen for VASP?

Before I start; sorry for this lengthy question. I am confused about choosing the correct set of K points for the K-convergence test for VASP calculations. The system of my interest has an ...
Nilabja Kanti Sarkar's user avatar
4 votes
1 answer
57 views

Inconsistencies in Phonon Dispersion Results Using Phonopy DFPT with Different Supercell Sizes

I am observing discrepancies in the phonon dispersion results obtained using the Density Functional Perturbation Theory (DFPT) method implemented in Phonopy. Specifically, when I use the same INCAR ...
Farah Shehzadi's user avatar
6 votes
1 answer
179 views

Is there a dictionary for VASP tags to know what they stand for?

I find the short form of the vasp tag are hard to remember. Is there a dictionary what these short form are stand for. For example USA stand for ...
an offer can't refuse's user avatar
2 votes
0 answers
102 views

How to create a band.conf File for Phonon Calculations of Graphene with DFPT Method?

How can one generate a band.conf file for performing phonon calculations of graphene with a dim 1x1x1 using the (DFPT) method?
Farah Shehzadi's user avatar
4 votes
1 answer
79 views

Thermal vs dynamical stability

Dynamical stability is checked by a phonon curve. Thermal stability is checked by a molecular dynamics simulation. What is the difference between them?
ArduinoEnthusiast's user avatar
3 votes
1 answer
38 views

Assessing Accuracy of Elastic Constants for 2D Materials Calculated via VASP and VASPKIT

How can one assess the accuracy of elastic constants for 2D materials calculated via VASP and VASPKIT in the absence of literature guidance?
Farah Shehzadi's user avatar
3 votes
0 answers
52 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
2 votes
1 answer
35 views

How to call VASP input files from parent directory

Let's suppose I want to run the same calculation but for different configurations (= different POSCAR). For all calculations I have the same INCAR, POTCAR and KPOINTS. Those could be stored in a ...
Lukas's user avatar
  • 141
2 votes
0 answers
21 views

What considerations should be kept in mind to ensure accurate matching of elastic constants in VASP calculations?

What factors should be considered to ensure accurate alignment of elastic constants obtained from VASP calculations with those reported in the literature for 2D hexagonal graphene?
Farah Shehzadi's user avatar
5 votes
1 answer
71 views

How can one create various arrangements of two or more types of atoms (like O, N etc.) with distinct coverages on a metal surface?

How can I modify the procedure described in this answer to achieve adsorption of two or more types of atoms on a surface, each with distinct coverages? Is there an extension to the described method ...
Rubi Agrawal's user avatar
4 votes
1 answer
169 views

What is the unit of (Sz) value in the figure of spin texture?

I have generate a figure illustrating spin texture of one band of a type of material. However I do not know the exact value of the color of background which means (Sz) value. The figure was plotted ...
Tieyuan Bian's user avatar
5 votes
1 answer
230 views

Phonon calculations using DFPT

I'm currently working on phonon calculations using Phonopy and VASP DFPT approach with a 2x2x1 supercell. I'm seeking guidance on: K-Points Selection: How should I determine the appropriate k-points ...
Farah Shehzadi's user avatar
4 votes
1 answer
55 views

Is it neccessary to apply dipole corrections in TMD bilayers?

I am at the beginning of my PhD and I just learned about the dipole correction in ab-initio calculations. I have seen that it is used mainly when an electric field is applied to a system. But I have ...
Miguel Morales Cocera's user avatar
8 votes
1 answer
194 views

Exploring Elastic Constants Calculation in VASP: Methods and Best Practices

I'm interested in calculating elastic constants for 2D (monolayer) using VASP and I'm looking for guidance on the necessary steps. Could anyone here provide some insight into how to go about this ...
Farah Shehzadi's user avatar
5 votes
1 answer
28 views

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
6 votes
1 answer
78 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
90 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
75 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
86 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
54 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
  • 141
2 votes
0 answers
27 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
63 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
  • 123
2 votes
0 answers
25 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
  • 183
3 votes
1 answer
87 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
59 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
  • 1,631
3 votes
1 answer
118 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
  • 113
2 votes
1 answer
61 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
84 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
180 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
64 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
  • 141
3 votes
2 answers
404 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
3 votes
0 answers
47 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
173 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
90 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
2 votes
0 answers
49 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

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