Questions tagged [density-of-states]
For questions about constructing or interpreting density of states (DOS) plots
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VASP - DOS and band structure with different bandgap (PBE and PBE+SOC)
I did some calculations for the bulk of t-Tellurium, and got some strange results. I calculated the bandgap using the outputs of the SCF calculations and the band gap (~0.5 eV) corresponded with other ...
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Question about determining Fermi energy in Quantum espresso
I used QE to calculate DOS for hBN. I expect to get results as shown here. The behavior of the computed DOS is as expected but QE gives Fermi energy = 1.974 eV. So, when I plot DOS concerning E-Ef, ...
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Doubts about how to add the atoms of the PDOS output files
The situation is as follows: I did the DOS and PDOS calculations. However, in the PDOS results, several output files were generated, for example (O 1s, O 2p, etc.), so I saw that I needed to obtain ...
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When calculating DOS and band structures, do I still need to provide a regular mesh for MetaGGA functionals as in the case with hybrid functionals?
In VASP manual it is mentioned that the deorbitalized versions of SCAN and R2SCAN MetaGGA functionals do not depend on the kinetic energy density but instead on the Laplacian of the charge density.
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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 ...
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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 ...
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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:
...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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?
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VASP DOS WARNING: charge density file is incomplete ERROR: charge density could not be read from file CHGCAR for ICHARG>10 [closed]
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 ...
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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
...
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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:
...
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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 ...
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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 ...
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Why do I get very intense picks when I use PBE0 with NC PP? [closed]
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 ...
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Issue with getting pw_bands output file for ws2 [closed]
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.
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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 ...
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d-band center calculation from GPAW code [closed]
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?
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Do I have to repeat my previous calculations after increasing 'diago_david_ndir' in the input file of the bandstructure calculations? [closed]
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 ...
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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 ...
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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 ...
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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?
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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 :
...
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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.
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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 ...
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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 ...
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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 .
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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 ...
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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 [closed]
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 [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 ...
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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? [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 ...
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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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