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Questions tagged [vasp]

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

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How to calculate the polarization caused by doping induced lattice distortion? [closed]

In this paper "Lattice distortion induced internal electric field in TiO2 photoelectrode for efficient charge separation and transfer", the authors calculated the polarization of anatase ...
meTchaikovsky's user avatar
3 votes
1 answer
247 views

Why I got more atoms than expected when generating POSCAR from VESTA

I tried to generate a perovskite structure with VESTA, and the following are my settings: The generated structure seems to be correct. However, when I tried to export it as POSCAR I got the following:...
蕭力諶's user avatar
  • 441
4 votes
1 answer
251 views

What is the best method to compute crystal structures?

I am rather new to VASP and I have seen people using different methods to compute crystal structure: Using Birch-Murnaghan equation to find optimal lattice volume, and then adjust the structure ...
蕭力諶's user avatar
  • 441
3 votes
0 answers
84 views

calculation of E-K diagram of a charge density wave ground state using DFT VASP [closed]

I have a DFT calculation in VASP are done at 0K. And CDW is a temperature dependent phenomena. Therefore for a CDW ground state calculation can I add periodic modulation in atomic position? If so how ...
poulomi's user avatar
  • 31
3 votes
0 answers
44 views

Weighted average optical spectra in VASP

I am working on a 2D system where geometric and magnetic isomers are energetically very close to each other (orders of meV). I am interested in optical absorbance spectra using GW+BSE approach but I ...
Gallifreden's user avatar
6 votes
1 answer
148 views

How the adsorption energies calculated at DFT level, is valid at finite temperatures?

The adsorption energies of atoms or molecules on any surface in a standalone DFT are inherently devoid of any temperature influence. so, let's say an atom/molecule has very weak binding, in ...
Alukaar's user avatar
  • 363
2 votes
0 answers
168 views

Query about optical data extraction using Vaspkit

Recently I tried to extract the optical absorption data using Vaspkit (vaspkit.1.3.0/vaspkit.1.3.5]). I performed the optical calculations of one 2d system along with SOC using VASP. While extracting ...
Poonam Sharma's user avatar
2 votes
0 answers
209 views

Running out of RAM memory in relax calculation using Quantum Espresso [closed]

I am doing a relax calculations of a 160 gold atom cubic cell using 126GB of RAM space on one node using quantum espresso. but the calculations fails with out-of-memory error. I have tried using ...
Pradeep pal's user avatar
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
2 votes
1 answer
90 views

How to define a mesoporous material in VASP (introducing the vacuum gap)

Can someone direct me on how to model a mesoporous material using VASP? I have the initial structure that I generated with a LAMMPS code which has two surfaces on the top and bottom of the slab (...
Xdrake's user avatar
  • 541
6 votes
2 answers
303 views

Is the pseudopotential designed for GGA also suited for meta-GGA?

VASP provides two sets of pseudopotentials(PP) for LDA and GGA respectively, but as I understand the PP is dependent on the exchange-correlation functional I use, so if I am using meta-GGA, could I ...
Jack's user avatar
  • 2,057
4 votes
1 answer
169 views

Adsorption of Zn2+ on the metallic surface in VASP

I am trying to model the adsorption of charged atom (Zn2+) on the metallic surface using VASP. Since NELECT assumes total charge (metallic surface + Zn), is it the right flag to use? Or are there any ...
Abhishek's user avatar
9 votes
1 answer
1k views

If total energies differ across different software, how do I decide which software to use?

I posted a question previously about why I got different total energy values when I ran a DFT calculation with quantum espresso compared to VASP (link to the question). From what I understood from the ...
Yonatan Kurniawan's user avatar
7 votes
1 answer
209 views

How to calculate 2D elastic constants of boron nitride monolayers from uniaxial strains?

I am trying to calculate 2D elastic constants of a hexagonal boron nitride (hBN) monolayer. The unit cell is the primitive cell and the Cartesian coordinate is set as follows. The elastic constants $...
Patche's user avatar
  • 400
2 votes
1 answer
183 views

PyProcar bands plot error

I am new to using PyProcar and am getting the following error when trying to plot band-structure using it: Here is my input: ...
DAVID MOROCHO POGO's user avatar
8 votes
1 answer
1k views

Band Structure from EIGENVAL in VASP

So I am trying to plot the band structure from the EIGENVAL file produced by VASP. I wrote this Python code: ...
Mohamed's user avatar
  • 695
4 votes
0 answers
454 views

VASP geometry optimization not converging [closed]

I have tried everything I could find online but I am not able to relax this structure in VASP. I started out with the basic INCAR ...
Chan's user avatar
  • 649
1 vote
0 answers
87 views

The XANES of MnO calculated by VASP is weirdVA [closed]

I calculated the XANES of the MnO compound following the vaspwiki tutorial (https://www.vasp.at/wiki/index.php/XANES_in_Diamond). But it looks strange and shows great discrepancy with the XANES within ...
Russel Cao's user avatar
3 votes
1 answer
261 views

A Question about ISIF Tag in VASP

I apologize for asking this stupid question, but I am a bit confused with the ISIF tag. Doesn't a cell's shape and cell's volume depend on the atoms' positions? If so, why can the cell's volume/shape ...
蕭力諶's user avatar
  • 441
3 votes
1 answer
129 views

NEB calculations in VASP

In NEB calculations, I am getting much higher energy values. ...
Poonam Sharma's user avatar
3 votes
1 answer
945 views

VASP calculation error

I got the error when running Vasp Calculation: Error EDDDAV: Call to ZHEGV failed. Returncode = 11 1 1. Can any one help me solve this problem?
Tom's user avatar
  • 61
2 votes
0 answers
104 views

DFT calculations [duplicate]

What is the best way to learn DFT (Density Functional Theory) for beginners? I want to learn DFT (both simulation and theory). I am a beginners in this field. What is the best way to learn it?
Tom's user avatar
  • 61
7 votes
2 answers
1k views

Can someone guide me on how to get the k-point file for a VASP simulation?

I have a system with box dimensions of 21.0 * 21.0 * 80.0 for x,y and z directions. How may I generate the KPOINTs mesh for this system for VASP simulation? Any reference on this is hugely appreciated....
Xdrake's user avatar
  • 541
4 votes
1 answer
279 views

VASP with VDW dispersion corrections for a large system

I have been trying to find the binding energy of a water molecule with a crystalline silica slab and want to use vasp. whenever I try to use vasp for this purpose i get this error. Also, can someone ...
Xdrake's user avatar
  • 541
5 votes
1 answer
89 views

What are most fundamental things you must check before theoretical prediction of novel 2d materials?

For prediction of novel two dimensional materials using Density Functional Theory, what are the most important concepts one should check out before formulating new structures.
Jay Jasani's user avatar
5 votes
0 answers
304 views

Electron-phonon coupling plotted as function of phonon bands [closed]

I'm looking to superimpose electron phonon coupling (EPC) constants per phonon band per k-point as is done in Figures 6c and 6d in this paper, essentially a "fat band" plot where the ...
user avatar
3 votes
1 answer
289 views

PyProcar band-structure plot error

I am getting the following error when trying to plot band-structure using PyProcar. I posted a comment in author's github page as well (see at the bottom). In the meantime, I wonder if anyone could ...
MARUF007's user avatar
  • 161
2 votes
1 answer
413 views

Steps in case of ICHARG=11 in VASP

I am confused regarding the steps when we use ICHARG=11. This is used to plot the band structure. This means we are starting the calculation from a pre-converged CHGCAR file and keeping the density ...
Bikash Patra's user avatar
1 vote
0 answers
105 views

VASP: HS06 hybrid functional bandstructure with downsampled fock operator [closed]

I am using vasp 6.2.0 to calculate bandstructure with HS06 hybrid functional. I have done a DFT self-consistent calculation with GGA functional, on a uniform 20x20x20 grid; from this I copied the ...
we_are_always_learning's user avatar
2 votes
0 answers
138 views

Primitive Translation Vectors from Lattice Vectors (with varying Space Groups) [closed]

I am looking at some raw POSCAR data of some Primitive Cells, and I wonder how I can get a simplified directional representation of the lattice vectors. I have two examples: Example 1: ...
Pranoy Ray's user avatar
  • 1,637
2 votes
0 answers
53 views

Excited state frequency for periodic systems [closed]

Is there any way to calculate the excited state frequencies of a period system using DFT?
sthomas's user avatar
  • 21
5 votes
0 answers
748 views

Install pyvasp: how to compile vasp 6.2.0 with hdf5 support [closed]

The following makefile.include was supplied to me, which was used for an existing installation of vasp 6.2.0 without hdf5 support. I am trying to modify it to recompile vasp with hdf5 support, in ...
we_are_always_learning's user avatar
8 votes
1 answer
416 views

Do I have to use the same functional for dielectric function calculations, as the one used for relaxing the structure?

This is a general question regarding the practices of doing optical calculations and the role of the ionic contribution to the dielectric function (with heavy reference to VASP). Based on VASP's ...
CW Tan's user avatar
  • 1,316
6 votes
1 answer
524 views

DFT Treatment of Unbalanced Charges in Solids

This is a general question about how we treat unbalanced charges in density functional theory (DFT), which might arise when we model charged defects. In VASP, I ...
CW Tan's user avatar
  • 1,316
4 votes
0 answers
485 views

VASPKIT usage for Band structure calculation for HSE06 calculation [closed]

I was calculating the Band structure for HSE06 Functional using VASPKIT as has been described here. But some seniors of mine told me that this method is not reliable in order to calculate the Band ...
Chan's user avatar
  • 649
5 votes
1 answer
172 views

How to simulate the electron transfer during OER with AIMD?

I am trying to simulate the electron transfer from adsorbed H2O molecule to the electrode with AIMD. I guess I need to set up an external electric field, so the electron inside the H2O molecule would ...
Jack's user avatar
  • 2,057
8 votes
0 answers
102 views

Which Exchange Correlational Functional should be chosen for calculation of optical properties in VASP using LOPTICS tag? [closed]

I am planning on calculating optical properties mainly dielectric constant using LOPTICS tag in VASP. Now for my electronic calculations I have been using HSE06 mainly because of higher accuracy of ...
Chan's user avatar
  • 649
3 votes
1 answer
184 views

Discrepancy in forces between AIMD and relaxation

I am a bit perplexed to see substantive differences in forces (as taken from OUTCAR with ASE) computed when I take AIMD frames and run static electronic relaxations on each one (no additional ionic ...
Andrey Poletayev's user avatar
8 votes
1 answer
1k views

VdW-D3 correction with HSE06 functional in VASP

I am trying to account for Vander waals correction in VASP. Now doing this for PBE is easy all one has to do is set IVDW=11 but the VASP webpage for DFT-D3 says ...
Chan's user avatar
  • 649
2 votes
0 answers
109 views

Calculating strain field. Need idea on how to do that [closed]

Recently I am learning VASP. I am trying to see different properties of two-level system (TLS). For example, checking amorphous silicon as a test case (along with it's vacancy structures as well). ...
Sak's user avatar
  • 981
6 votes
0 answers
240 views

Optimizing geometry of materials under pressure using VASP [closed]

I am currently trying to reproduce the results of [1], wherein they have pressurized $\ce{Cs_2SnI_6}$ from $0$ to $20$ GPa. I ran calculations with PBEsol and used the PSTRESS tag in order to optimize ...
Chan's user avatar
  • 649
4 votes
1 answer
366 views

How to carry out Spin-projected band structure calculation

How to carry out Spin-projected band structure using VASP? I couldn't find any good source for this kind of plotting, is there a code for this kind of plotting ?
샤다ㅏ's user avatar
  • 557
3 votes
0 answers
158 views

NCORE tag when performing hybrid-functional calculations [closed]

Do you set NCORE when performing hybrid-functional calculations? I heard that NCORE can be set for VASP6, but when I do not set ...
Memories's user avatar
  • 353
7 votes
3 answers
333 views

Extracting data from a file, using python or bash. Requesting help

I have some directories, named ‘abc-000, abc-001, abc-002, …… abc-100’. The path of the directory can be, for example, \home\abc-000 and so on. Inside each directory, there is a file named ‘OUTCAR’. ...
Sak's user avatar
  • 981
2 votes
0 answers
189 views

How to include the spin-orbit coupling strength of only two or three elements in VASP? [closed]

I am trying to calculate magnetic properties in my material with VASP, much like Fig 3b of this paper. The paper says: "To understand the origin of the SIAin monolayer MnBi2Te4, we performed the ...
liao guo's user avatar
3 votes
1 answer
398 views

Electronic Convergence Issues with Nonlocal vdW-DF Functionals (in VASP)

Compared to say the DFT-D3 type of dispersion corrections (set with IVDW in VASP), I've found the nonlocal vdW-DF functionals (described here in the VASP Wiki) to be much more difficult to converge ...
CW Tan's user avatar
  • 1,316
2 votes
1 answer
474 views

Studying computing on HSE06 in VASP

I optimized the structure in PBE. Can anyone help me with HSE06 to calculate the optics and DOS of the material from this step? I would be grateful if you could write step by step.
Davron Kurbanov's user avatar
5 votes
1 answer
621 views

Calculation of DOS in HSE06

Do I do rest, scf, dos steps when calculating DOS like PBE in HSE06? Can anyone help me with this?
Davron Kurbanov's user avatar
2 votes
1 answer
323 views

How do I do an HSE06 calculation in VASP?

I wanted to calculate the HSEO6 crystal lattice parameter. From which stage of the PBE calculation do I copy the WAVECAR? Is it after relax or ...
Davron Kurbanov's user avatar
5 votes
1 answer
92 views

Change in space group upon application of stress during geometry relaxation in VASP

I am trying to duplicate the results of this study using VASP. Where they have observed that the structure of $\ce{Cs_2SnI_6}$ switches from Fm-3m to I2/m upon application of pressure more than 3.3 ...
Chan's user avatar
  • 649

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