Questions tagged [vasp]

For questions about use of the Vienna Ab initio Simulation Package (VASP).

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4
votes
0answers
39 views

How to compile VASP without the flags -DNGXhalf and -DNGZhalf?

I'm trying to do Spin-orbit coupling calculation with VASP but when started to run I have this error : ...
6
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0answers
31 views

HSE06+SOC method using VASP

I have few queries on HSE06 + SOC method in VASP. This is a follow-up question of the response given for similar question at How to carry out HSE06+SOC band structure calculation using VASP? i haven't ...
8
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1answer
234 views

How to carry out HSE06+SOC band structure calculation using VASP?

I could not find any good source for this type of calculation. I'd be very appreciated if someone who is experienced with that to show it step by step
12
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1answer
240 views

How to visualize spin density isosurfaces?

What is the package used for visualization of spin density isosurfaces in VASP like the ones shown below? A simple example/tutorial would be very appreciated.
9
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0answers
90 views

How to do a Sampling on the boundary of Brillouin zone in VASP

I use VASP to do my DFT calculation. I have to do a self consistent calculation to generate my CHGCAR. I want to ask is there anyway to write the KPOINTS file to generate K-meshing grid which can ...
18
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9answers
8k views

How to master Fortran with minimal effort?

Fortran language is used in many first-principles matter modeling codes, such as VASP and QE. These codes usually include many ...
6
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1answer
63 views

How to estimate adsorption energy of Li atom on graphene?

I would like to reproduce the data of adsorption energies published in paper. For example, they say the adsorption energy for Li atom on graphene is -1.19 eV (estimated by GGA-PBE). I used vasp (5.4) ...
5
votes
0answers
53 views

Should I add vdW interaction to estimate chemical potential of metallic elements?

I am considering layered oxides $\ce{LiCoO2}$. Previous papers suggested that vdW interaction should be added to get lattice parameters closer to experimental data. I would like to dope other elements ...
4
votes
1answer
76 views

How to process electron-density data from a CHGCAR for better handling?

We all know that Vesta helps us visualize the electron clouds present in the CHGCAR data, but I am looking for a better way to process the electron-density data we get in a CHGCAR file for compact ...
6
votes
1answer
291 views

Can a file in the Gaussian CUBE format be voxelized?

My aim is to voxelize a CHGCAR file. I am trying to build up a workflow to do the same. With the aid of the Matter Modeling community members, I have figured out a way to convert a CHGCAR file into ...
2
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0answers
42 views

How to plot a charge density from a CHGCAR file in Python?

I can convert a CHGCAR file on the NxNxN grid into a 3D array of shape (N,N,N) for better handling, if that helps. At the end of the day, I want plot/visualize the ...
11
votes
1answer
101 views

Charge density convergence within VASP using spin polarized DFT+U

I am noticing a possible convergence problem in a magnetic $U$ system I am studying. In the OSZICAR file I often see the rms(c) value go to about ...
10
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1answer
85 views

Is there a database where one can find the Electron Density data of materials?

The database I am looking for may be experimental, computational or user-generated data. If I end up using the data, I will be providing the necessary citations and credits. Thank You.
5
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1answer
45 views

Can a CHGCAR file be converted into a CIF file?

A .cif file can be used for multiple purposes and is a more generic format to store atomic data.
7
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2answers
117 views

What is the format of the electron-density data in a CHGCAR file?

Rephrasing the above, what is the pattern in which the electron-density data is stored in the CHGCAR file? I understand that the electron density data in a CHGCAR file is in the form of a 3D Fortran ...
6
votes
2answers
160 views

POSCAR data file for a 2D system

I would like to understand how to calculate the band structure of the Graphene monolayer system using DFT. I am using VASP for material simulation. My question is how to write the crystal structure ...
8
votes
1answer
67 views

Benchmark test cases for DFT program or VASP?

Cross-posted on reddit/comp-chem. I am trying to build my workflow of using DFT to predict properties of some materials, but I am not sure if I do it all right, so I think there might be some ...
11
votes
1answer
79 views

Translating fractional coordinates resulting from conventional cell and primitive cell

I have calculated the band structure of some material where the unit cell was the conventional one (i.e. the lattice vectors are orthogonal). I'm trying now to calculate the same band structure only ...
7
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0answers
118 views

How to build amorphous Al2O3 using the AIMD method implemented in VASP?

I want to build amorphous Al$_2$O$_3$ with the AIMD (ab-initio molecular dynamics) method implemented in VASP. I know that two procedures should be taken into account, namely 1st: melt 2nd: quench ...
8
votes
1answer
238 views

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

Taking a bulk WS$_2$ (bilayer) structure and relaxing it with ISIF=3 and IVDW=10 (DFT-D2 method) using the VASP code. Then ...
6
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0answers
66 views

How to optimize the geometry of beta PHB in VASP?

I would like to calculate the elastic constants of beta PHB. From this paper. I know that it has P3221 space group. The beta PHB has upward and downward chains, which exist at one lattice site with 50%...
9
votes
1answer
198 views

Increasing k-point grid to take DOS calculation

I was trying to compute some electronic properties for Pd using SIESTA and VASP for some computer practicals in my university, specially focused on band structure and density of states (DOS) using LDA ...
16
votes
1answer
283 views

How to separate the data plot for spin up and spin down band structure into 2 different graphs, in Pymatgen?

I am a beginner user of the Pymatgen package. In order to process the data from VASP DFT calculation software, I use Pymatgen to visualize the output band structure. When I do spin polarised band ...
7
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1answer
75 views

How to choose a different band path for band structure calculation using VASP?

How can I set a different band path for VASP calculation? For example I want to plot KGMK but not GMKG for graphene?
7
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2answers
54 views

How to take periodic snapshots while running a simulation in VASP?

Same question, rephrased: What is the procedure to take snapshots at fixed intervals while running an AIMD or DFT Simulation in VASP? OR Which parameter in the INCAR file do I modify to achieve ...
8
votes
1answer
100 views

How to create the structure file for these materials?

I want to create a POSCAR or CIF file file for the monolayers with the data mentioned in the table below : Knowing that the spacegroup is : R-3 (148) Could you please create the POSCAR/CIF for these ...
7
votes
1answer
183 views

How to generate Electron Density Fields using DFT?

How may I generate Electron Density Field information using Density Functional Theory calculations? What would my required inputs be like in VASP or Quantum ESPRESSO?
7
votes
2answers
145 views

Why is there a large discrepancy between calculated frequency dependent dielectric function and experimental measurement?

I am calculating the frequency dependent dielectric function of $\ce{SiC}$ using VASP. After a geometry optimization, the INCAR file below is used for the ...
9
votes
1answer
116 views

Why VASP calculates the elastic constant for another trigonal space group?

Please, help me to understand the problem. I calculated the elastic constants for the beta PHB (Space group P3221 (154)), it has to show the reduced elastic constant matrix (six), however, ...
12
votes
1answer
54 views

What does this temperature & total free energy profile mean (obtained from VASP NVT molecular dynamics simulations)?

In order to obtain molecular dynamics (MD) simulations trajectory for computing phonon dispersion relation at finite temperature, I performed NVT MD simulation using VASP for my target system. Here is ...
8
votes
1answer
69 views

When import volumetric data (spin density of CHGCAR) to VESTA which option should we pick here?

I am trying to plot SPIN DENSITY isosurfaces using VESTA. I have used vaspkit option 312 to create ...
11
votes
0answers
114 views

Inconsistent data of chemical potential from different papers

I am looking for chemical potential from literature.$^{1,2}$ I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. U ...
7
votes
0answers
106 views

The gap was open when I was doing an HSE + SOC DFT calculation

I used VASP as my DFT software to do a calculation on an anti-perovskite crystal. I try to reproduce the band structure from literature which was calculated based on HSE + SOC calculation. Their ...
7
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0answers
45 views

Single electron transfer periodic DFT in VASP

I have the following question: I am currently studying the electrocatalytic CO2RR on Cu materials using periodic DFT calculations and I am using the CHE model to describe the proton electron transfer ...
6
votes
1answer
44 views

How to make this DOS plot more smooth and add more points around Fermi level?

I have calculated and plotted the DOS for a doped monolayer 3x3x1 supercell. I want to make the plot more smooth and add more points around Fermi level. Knowing that these are my settings for the ...
7
votes
2answers
113 views

How to use gnuplot to draw Bandstructure and DOS from VASP outputs?

I am wondering if you could show me how to use gnuplot to draw bandstructure and DOS plots starting from VASP outputs. If you have any scripts please share them with us. Thanks.
8
votes
1answer
139 views

How can I find the binding energy for exciton (optical gap) with VASP?

What is the best way to find the binding energy for exciton using VASP? I have heard about the method of calculating it through the dielectric tensor with local ...
9
votes
1answer
145 views

SCAN-RVV10 geometry optimization

I'm using SCAN-RVV10 to optimize the hexagonal-BN but the optimized geometry doesn't look true as the calculated interlayer distance is far smaller than the experimental value(exp=3.35 Aangstrom, calc=...
4
votes
1answer
177 views

How to change the spin-orbit coupling strength in VASP?

Since the effect of spin-orbit coupling plays an important role in a topological insulator, How to change the spin-orbit coupling strength in VASP?
8
votes
1answer
64 views

What are the input parameters of VASP for 2D material geometry optimization?

Apparently, my input parameters are not good for geometry relaxation of 2D materials using VASP. ...
13
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3answers
497 views

Geometry optimization for n-layers in VASP

What is the best way to optimize monolayer geometry in VASP? Should the same method be used for an n-layer (n=2,3,4,5)?
8
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4answers
2k views

How do I search for a particular string in Linux?

I want to search for a value in the VASP OUTCAR file i.e the format of the line should be Volume of Typ 1: 98.5 % What ...
5
votes
1answer
54 views

Divergence behaviour of surface energy

By definition, the surface energy of a thin film or a slab model is defined as $$ \sigma = \frac{1}{2A}(E_{slab} - N\cdot E_{bulk}) $$ where $N$ is the number of atoms in the thin film and $E_{bulk}$ ...
4
votes
1answer
123 views

How to interpret spin density isosurface figures?

The figure below shows the spin density isosurfaces of 3x3x1 ScS2 monolayer supercell doped with Mn atoms. This figure was generated using VASPKIT and ...
6
votes
1answer
90 views

What is the best setting for this workstation to speed up VASP calculations?

I am working on HP workstation with : 128 GB of RAM INTEL(R) XEON E5-2620 V3 with 12 cores What are the best settings of NCORE, ...
6
votes
1answer
55 views

What is the meaning of EATOM tag in the POTCAR files of VASP?

I am wondering what is the meaning of EATOM tag in the POTCAR files of VASP. What is its relationship with the energy of an ...
11
votes
0answers
70 views

Calculation of Gibbs free energy of Mg+ ion using VASP [closed]

I am trying to replicate the $\Delta G_0$ part from this paper. According to the paper, $\Delta G_0$ is 30% of the difference between atomic energy for per $\ce{Mg}$ atom in the bulk structure and the ...
9
votes
2answers
270 views

How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?

I want to perform HSE06 band-structure calculation of a WS2 monolayerwhich has the following POSCAR with ...
12
votes
2answers
627 views

mBJ-LDA band structure calculation using VASP

I tried to create a band structure with the mBJ-LDA method using VASP. I found information that the KPOINTS file should be created according to the "0-weight (...
10
votes
1answer
113 views

How to remove the fake k-points from vasprun.xml file in the calculation of HSE06 band structure?

Is there any script that can remove fake k-points from a vasprun.xml file for HSE06 band structure calculation? Because removing it manually is a time-consuming ...