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 ...
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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
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?
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
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
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?
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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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 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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