# Questions tagged [density-of-states]

For questions about constructing or interpreting density of states (DOS) plots

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### Is there a threshold for calling an interaction nonbonding on an OPDOS (overlap population density-of-states) plot?

I am analyzing the bonding interactions within the [XeF5]- anion (B3YLP/def2-TZVP), and I am using an OPDOS (overlap population density-of-states) plot to formalize the degree of bonding/antibonding ...
23 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 ...
27 views

### Error in calculating state density "dens"

I'm trying to tracking the state density of a system using Quantum Espresso by running this input file: ...
34 views

### What is the meaning of this co-efficient in the formula for the width of the d-band center?

In this article where they have introduced a new activity descriptor width of d-band the formula for width has a coefficient 4 $(W_d = 4\sqrt{m^c_2})$. While the same formula used in other works does ...
23 views

### Density of states on pymolyze

On the pymolyze program, the "calculate" panel contains : Muliken, Csquared,Density of states, overlap population and overlap DOS analysis. While performing a DOS analysis, how can we get ...
49 views

### How does one verify the density of states obtained using different smearing methods?

When calculating PDOS for an atom in a system, the corresponding electron occupancy or other parameters like the highest band edge/dos value at Fermi level/band center is different when using ...
59 views

### Computing the density of states (DOS) using quantum espresso (QE) is not working, partially [closed]

I am trying to compute the density of states of rutile and anatase (TiO2) using Quantum Espresso package. A very basic calculation. However, after all the procedures (scf + nscf + dos) the resulting ...
1 vote
26 views

### How can I correctly create the input files for DOS and Optical Properties of a supercell using Quantum ESPRESSO?

I have a unit cell, and I want to create a 3x3x3 supercell. Please, I need guidance on how to create properly the input files for Density of States (DOS) calculation (SCF and NSCF) and the input files ...
1 vote
26 views

### How can I calculate atomic-resolved and orbital-resolved density of states using quantum espresso

I'm calculating the DOS and PDOS of Li2CuO2 using quantum espresso. How can I calculate the atomic-resolved and orbital-resolved density of states separately? I want to individually have DOS for Li Cu ...
104 views

### Why do we specifically need an SCF-generated charge density for calculating the density of states (DOS) and band structure?

Why do we specifically need an SCF-generated charge density for calculating the density of states (DOS) and band structure?
1 vote
181 views

### VASP DOS WARNING: charge density file is incomplete ERROR: charge density could not be read from file CHGCAR for ICHARG>10

I'm working with a system of 192 atoms. I've already relaxed the structure (with ISIF=2 and ISMEAR=0) and achieved the required ...
314 views

### Error in routine dos (1): reading dos namelist?

After the calculation of scf I ran a calculation DOS, but it gives an error as follows (I want to calculate the DOS with a hybrid potential) Input file for scf ...
318 views

### How to calculate DOS and band structure using hybrid functional in Quantum Espresso?

After I run an SCF calculation with PBE0, I want to use calculation= 'nscf'/ (‘bands’) with PBE0, but this message occurs: ...
206 views

### How may I make a slab surface to calculate a thin layer with Quantum ESPRESSO?

I want to know how to calculate the band structure and DOS of a thin layer of iron selenide in quantum espresso. How I can fix the input file? Is it different from Bulk matter or the same? Which ...
157 views

### How to compute the density of the spherical polymer using radius as a bin from the lammps trajectory?

I am working on condensate studies and I did form a globular condensate of the polymer system using lammps. I wanted to find out the number density of condensate with respect to the radius as bins to ...
40 views

### Why do I get very intense picks when I use PBE0 with NC PP?

I used PBE0 to get projected density of states using norm-conserving pseudopotentials with Quantum ESPRESSO. I found very intense picks (scf -> projwfc ) compared to the ones that I found using ...
25 views

### Issue with getting pw_bands output file for ws2

After running the input pw_bands.in file execution is not stopping even after 10hrs , and the output is not updating anything further after 1 min of the output.
361 views

### Why do we not get DOS by summing over all the PDOS?

If we sum over all the PDOS (Projected/Partial Density of States), will we have the total DOS or simply the DOS? This was not the case in my DOS and PDOS results for a simple Al atom. I am wondering ...
54 views

### d-band center calculation from GPAW code

How may I calculate the d-band center of metals using GPAW? In other words, how may I get the ASCII data from a gpw file?
21 views

### Do I have to repeat my previous calculations after increasing 'diago_david_ndir' in the input file of the bandstructure calculations?

After doing the convergence test, 'vc-relax' and 'scf' calculations for my material using Quantum ESPRESSO everything went well. But when I wanted to do a 'bands' calculation for bandstructure I got ...
56 views

### Calculation of DOS from DFTB+?

I am trying to calculate the DOS and PDOS for a graphene-DNA structure. Upon referring the manual, I understand that we need to have charges converged before computing the DOS. Following this, I have ...
100 views

### DOS calculation with TBTrans

I calculated the Transmission curves and the Density of States using TBTrans. In particular, if I have pristine graphene (just for the sake of the example), I obtain as Transmission curve and DOS ...
216 views

### Does integrating PDOS give total charge of a system?

Suppose you have a two atom cubic cell, and you have calculated the atomic PDOS. Does integrating the atomic PDOS and summing them to Fermi energy give exactly the total charge of a system?
1 vote
60 views

### Inelastica Pakage [closed]

I'm use the Inelastica package to compute MPSH states and analyze the (HOMO/LUMO). For that, I run the Eigenchannels command with : ...
222 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.
961 views

### PDOS calculation with Quantum Espresso (need help for further analysis)

I have two silicon in an unit cell, for a test calculation. Each silicon as 12 electrons in the pseudopotential (1s is frozen). I have done the partial density of states (PDOS) calculation using DFT ...
358 views

### Standard Practice for Relaxation, Band Structure and Density of States Calculations wrt smearing method

My question is mainly one about consistency in the smearing method used for a standard "geometry relaxation + band structure (BS) + density of states (DOS)" set of calculations. This is a ...
1 vote
48 views

### How Can I Create a 2D Silicon Carbide Structure using VESTA [closed]

I'm just getting started with VESTA. SO I'm fairly new to it. Can anyone suggest me how to build a 2D structure of Silicon Carbide (SiC)? Or any documentation would also help. Thanks .
208 views

### How can I get the projected density of states within the Green's function method?

I have this Green's function matrix $G^r= (E \mathbb{I} - \hat{H})^{-1}$ in the $|\textrm{site}\rangle\otimes|\textrm{orbital}\rangle\otimes|\textrm{spin}\rangle$ Hilbert space, and I am curious if ...
404 views

### How to calculate the d-band from pdos data?

I am trying to find the d-band center of pdos data generated using quantum espresso 6.8. I'm aware that this maybe calculated by the formula:  \frac{\int_{-\infty}^\infty E \cdot \textrm{pdos}(E)dE}{...
446 views

### Why don't we use the principal quantum number when building the projected density of state?

I am using VASP to calculate the projected DOS, but I am not sure why we aren't using the principal quantum number when doing the projection. According to the VASP wiki, LORBIT would control VASP to ...
137 views

### Why extra lines in PDOS plot using xmgrace [closed]

Input file for 221 MoS2 &projwfc prefix = 'MoS2', outdir = './out', deltae = 0.1, filproj = 'MoS2-pdos.dat', Another file run ...
653 views

### Does SCF calculation have to be done before calculating DOS?

The standard procedure to calculate DOS or band structure is: Structure optimization, SCF calculation, non-SCF calculation. According to the vasp wiki, it is because: Mind: Since the charge density ...
501 views

### How to interpret density of states and band structure of a material? [closed]

I am new on the VASP platform, and have learned how to calculate any material's DOS and Band structure. However, I don't know how to interpret these properties. Can you recommend resources that ...
705 views

### How does electronic iteration work in a VASP relaxation calculation?

I am a beginner using VASP to do material modeling, and I'm confused about the following questions: How does the electronic iteration work in VASP relaxation calculation? Is the electronic iteration ...
706 views

### How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis

In this paper, they have rotated the unit cell using a rotation matrix, so the axes are aligned with the atomic bonds. I would like to know how they calculated that rotation matrix, and which software ...
101 views

### Job stops in between without showing any error

I am trying to calculate the dos of one bulk system. My dos calculation job stops in between without showing any error. Here I am attaching the link of my input dos calculation files. CONTCAR file is ...
362 views

### Why am I getting DOS like this in Quantum ESPRESSO?

I am working on $\ce{GeHfTe}$ and in the case of a non-collinear calculation, I am getting the DOS in the attached photo. I have already relaxed my structure with VC-relax and it is converged with ...
49 views

### DOS projection in alternate axis for eg and t2g contributions [closed]

I am studying doping in 0D and 2D perovskites which present tilted octahedra. It is important for me to analyze the contributions in the PDOS in terms of $e_g$ and $t_{2g}$ levels for d orbital in the ...
506 views

### If Gaussian and Tetrahedron smearing method lead to different Fermi energies, which one is the correct?

In addition to this post, The used settings were : DOS: ISMEAR = -5 SIGMA = 0.2 (default value) BS: ISMEAR = 0 SIGMA = 0.1 Now,...
383 views

### What is the source of this band structure and DOS inconsistency?

Using VASP, I have conducted DOS and BS calculations of a Ti-doped $\ce{MoI3}$ monolayer using the following: POSCAR: ...
437 views

### What is the difference between a half metal (HM) and a spin gapless semiconductor (SGS)?

I would like to know what is the difference between a Half metal (HM) and a Spin Gapless Semiconductor (SGS) in terms of definition and DOS/Bandstructure appearance.
54 views

### Can the anomalous Hall effect only be applied to magnetic materials? [closed]

As I understand the anomalous Hall effect, in materials with a strong spin-orbit coupling, the intrinsic deflection effect is dominant over the side jump and skew scattering effects. In the intrinsic ...
208 views

### How can scanning tunneling microscopy images (constant current and dI/dV conductivity) be simulated? What's under the hood in software packages?

Scanning tunneling microscopy comes in several flavors; vanilla (traditional STM) is constant current where the tip height is varied to maintain a constant current at a set constant bias1 and the ...
672 views

### Can I run an nscf calculation in Quantum ESPRESSO with disk_io='none'?

I had run an SCF calculation on a crystal system in Quantum ESPRESSO and had collected the converged charge density. However, during the NSCF calculation, there is the generation of ...
7k views

### What is the difference between DOS and PDOS?

I'm new to DFT. Can you please help me to understand DOS and PDOS (projected density of states) in simple wording? I only want to know some basics of these terms and how they are linked to DFT.
394 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 ...
110 views

### Can crystal field splitting energy or spin-splitting energy be detected in a density-of-states plot? How?

What are the signs (if any) in DOS plots that tell us whether we have a big or small crystal-field splitting energy, or spin-splitting energy? I already asked and got an answer to: What do we mean by ...