Questions tagged [density-of-states]

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

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density of state with spin orbit coupling

I have been doing DOS calculations with SOC tag on in VASP, and another calculation without SOC. As shown in the figure the DOS with SOC seems strange! is this wrong? How can I have resolved I have ...
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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}{...
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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 ...
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Why extra lines in PDOS plot using xmgrace

Input file for 221 MoS2 &projwfc prefix = 'MoS2', outdir = './out', deltae = 0.1, filproj = 'MoS2-pdos.dat', Another file run ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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DOS projection in alternate axis for eg and t2g contributions

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 ...
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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,...
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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: ...
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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.
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Can the anomalous Hall effect only be applied to magnetic materials?

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 ...
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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 ...
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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 ...
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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.
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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 ...
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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 ...
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What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
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What is the meaning of these d states names?

I have read in the article at the reference below that : the Mn substitution leads to localized states (impurity bands) within the band gap. The Mn 3d orbitals split into a single a$_1$ (d$_{z^2}$) ...
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What does a density of states (DOS) plot show?

I have plotted the density of states using GGA-PBE exchange correlation functional for magnesium silcide but I really do not know what the equations involved are in this process, and how they relate ...
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What is the RWIGS value for the DOS calculation in VASP?

I want to set the RWIGS value in the INCAR file for the investigation of the density of states (DOS) of $\ce{Mg2Si}$ so what ...
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Effect of temperature on density of states effective mass [closed]

The experimental study shows that Density of state effective mass is calculated at 300K while in theoretical study DFT yield Density of state effective mass at 0K. Why there is so much temperature ...
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How to analyze density of states?

I have plotted the density of states (DOS) for my System with Hydrogen-rich and hydrogen lean . When the system is Hydrogen lean, the valence band maximum (HOMO) shifted towards Fermi level and ...
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Spin considerations for the bandgap and optical excitations

What are the consequences for the bandgap if the conduction band edge and valence band edge are contributed by different spins? Are there any driving forces that prevent an excitation from spin up to ...
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Band structure and density of states disagreement (mp-19092)

My question is both specific and general. While looking through the materials project database I found this entry. The band structure reported and density of states are dramatically different it ...
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1 answer
186 views

Does the DOS plotted by p4vasp already have Fermi energy subtracted?

I have used both SUMO and P4VASP to generate a DOS plot. I have found that there's a shift (displacement) between the two DOS ...
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Density of States of Supercells

Are there any important considerations to make for density of state calculations for supercells? With band structures typically band unfolding schemes make things easier to understand but is there ...
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How to model an anti-ferromagnetic crystal in quantum ESPRESSO properly?

I'm fairly new to DFT. I would like to plot the DOS and band structure of Cobalt Oxide (CoO). But since CoO is anti ferro magnetic, how would I approach the problem? would I create an input file ...
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Spin polarized DFT calculation in Quantum ESPRESSO

I am trying to run spin polarized DFT calculation on system Ti2FeSn. I am doing vc-relax calculation to relax the unit cell but having problem to converge total energy. Total magnetization is also ...
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Plotting density of states of Fe(BCC) using Quantum ESPRESSO

I have run the DFT calculation and plotted DOS of Fe(BCC) in Quantum ESPRESSO. I have attached the plot: (click on image to see clearly) But It's a wrong plot as it is not matched with the referenced ...
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10 votes
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Spin orbit coupling from spin polarized density of states?

My knowledge in these areas of physics is lacking, so please expect naivety ahead (perhaps, dumb down your answer accordingly). From what I read online, spin orbit coupling is how the angular momentum ...
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6 votes
1 answer
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Find the value of density of states at the Fermi energy using VASP

VASP has a tag NEDOS, which helps specify the # of points on which the DoS is evaluated. Other than that, we have EMIN and EMAX, which help decide the range of ...
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Validity of interpolation for density of states?

A density of states (DoS) curve seems like an example of a curve for which curve fitting doesn't seem to make sense, or does it? How could we interpolate on such a curve, given that we got the curve ...
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479 views

Should I do vc-relax with nspin=2 in Quantum Espresso for magnetic samples?

I'm a beginner when it comes to DFT and Quantum Espresso. Consider I have a lattice which has associated magnetic properties. So for geometric optimization should I take into account the magnetic ...
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11 votes
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What's the crystal orbital Hamiltonian population?

What's the crystal orbital Hamiltonian population (COHP) or the crystal orbital overlap population (COOP)? What's the relation between the bandstructure or density of states (DOS) and COHP/COOP? Why ...
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9 votes
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Partial density of states in random solid solutions

This question comes as a follow-up to https://mattermodeling.stackexchange.com/a/2214/116; nonetheless, it is relevant on its own as well. To designate a particular crystal structure to a random ...
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8 votes
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174 views

Supercell band structure unfolding advantages

I understand that some codes allow for or have external tools to perform band unfolding in super cell calculations. Normally these codes give band structures that are somewhat grainy and not nearly ...
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11 votes
2 answers
581 views

Effect of ISYM tag on Partial Density of States (VASP version < 6)

This is from the entry for LORBIT in the VASP Wiki. For LORBIT >= 11 and ...
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2 answers
3k views

What are some good band-structure/DOS plotting tools/styles?

I am currently using p4vasp for drawing DOS and band-structure plots, but it is not much handy in modifying the OUTPUTS. Could you please suggest any other good software or tools for that?
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15 votes
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Properties that can be deduced from Band structure and DOS

Calculation of band structure and Density of States (DOS) is ubiquitous in matter modelling research publications. What are some properties that can be deduced from a band structure plot and density ...
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