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Questions tagged [density-of-states]

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

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DOS analysis from oxidation state

After aligning the bonds along Cartesian axis of octahedral for my system, I able to resolve $t_{2g}-e_{g}$ PDOS accurately (I have performed DFT+U calculation for my system in VASP). For $Ni^{2+}$ ($...
Kratos1611's user avatar
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How the metal-adsorbate coupling matrix element 'V' is obtained?

In DFT based studies on metals for catalysis, the adsorption energy of the adsorbates is explained with the coupling matrix element V between molecular orbitals and metal d-states. Is it obtainable ...
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How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis to align I-Cr-I bonds parallel to Cartesian axis

I was surveying this paper Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations, where they have rotated the unit cell (without ...
Kratos1611's user avatar
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How to align O-TM-O along z axis of unit cell of P2 like structure

I was surveying this article https://www.nature.com/articles/s41524-018-0117-4, here the P2 like layered oxide structure where he O-TM-O bonds are not aligned along the z-axis. As a result, VASP ...
Kratos1611's user avatar
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Extracting and Analyzing eg and t2g Orbitals' Contributions from VASP DOS Calculations

I need assistance with extracting and analyzing the egeg​ and t2gt2g​ orbitals' contributions from my VASP DOS calculations. I have performed the necessary calculations and obtained the DOSCAR and ...
Farah Shehzadi's user avatar
2 votes
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33 views

How to rotate Octahdrals locally along with unit cell axis

As the continuation of this discussion d orbitals PDOS analysis, I am curious about crystal field effects on a given atom by analysing $m_l$ projected DOS, the individual d-orbitals are given with ...
Kratos1611's user avatar
5 votes
4 answers
493 views

d orbitals PDOS analysis

I am facing trouble to plot each $d$ orbitals projected density of states from VASP output, firstly taking DOSCAR I used VASPKIT package, and I extracted PDOS_UP.dat and PDOS_DW.dat file which ...
Kratos1611's user avatar
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t2g-eg resolved PDOS analysis [duplicate]

I was attempting to analyze the t2g-eg resolved PDOS for transition metal-containing systems. Here, I have taken an example where three types of transition metals are present in octahedral geometry: $...
Kratos1611's user avatar
4 votes
1 answer
72 views

Exploring Electronic Properties: Density of States (DOS) and Band Structure Analysis with Gnuplot?

How can one plot Density of States (DOS) and Band Structure using Gnuplot, and could you provide a sample script to accomplish this task effectively?
Farah Shehzadi's user avatar
5 votes
1 answer
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projected DOS with hybrid functionals using Quantum Espresso

I wish to compute the projected density of states for a system by employing hybrid functionals. I am aware that the band structure can be computed using either the Wannier90 approach or using ...
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6 votes
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Exploring Band Structure and Density of States Visualization Tools for VASP Calculations

I'm currently working with VASP and need recommendations for the best tools to effectively plot band structures and density of states obtained from VASP calculations. Could you please share your ...
Farah Shehzadi's user avatar
4 votes
1 answer
195 views

Density of states does not scale properly with supercell

I am performing some DFT calculations of monolayer hexagonal boron nitride in Quantum ESPRESSO. I have been trying to calculate the density of states of a 7 x 7 supercell of h-BN, but the resulting ...
TheSimulator's user avatar
5 votes
1 answer
141 views

How may I analyze the oxidation state of any atom by analyzing the DOS plot?

I was doing DFT calculations using VASP of some transition metal compounds and plotted the density of states (DOS) along with the projected density of states (PDOS). I am wondering how can someone ...
Kratos1611's user avatar
3 votes
0 answers
50 views

DOS in HSE06 - KPOINTS

To calculate DOS using HSE06, is it necessary to use a denser KPOINTS? PS: steps: preconverge PBE --> HSE06 (Damped, LSUBROT=true, ISMEAR=-5)
Gabriel Elyas's user avatar
2 votes
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43 views

How to calculate spilling factor in VASP?

I have noticed very big differences in VASP calculations for the TDOS and PDOS, post-processed with VASPKIT. I have read that could happen because of spilling of electrons. However, I was wondering ...
Laura's user avatar
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Understanding the Electronic Behavior of a Band Structure with Small Band Crossing

I would like to extend this question that I have asked before regarding semi-metallic characterisitc of a bandstructure. How can we describe the electronic behavior of a band structure in the attached ...
Jaafar Mehrez's user avatar
4 votes
1 answer
819 views

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, ...
Bekaso's user avatar
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3 votes
1 answer
128 views

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 ...
Caroline Santos 's user avatar
2 votes
0 answers
93 views

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. ...
khaledb99's user avatar
1 vote
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Is there a threshold for calling an interaction nonbonding on an OPDOS (overlap population density-of-states) plot? [closed]

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 ...
Kevin Freddo's user avatar
4 votes
0 answers
75 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 ...
Trivaani Yadav's user avatar
2 votes
0 answers
60 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: ...
Caroline Santos 's user avatar
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0 answers
37 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 ...
Alukaar's user avatar
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3 votes
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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 ...
diamond999's user avatar
3 votes
1 answer
64 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 ...
Alukaar's user avatar
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2 votes
0 answers
351 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 ...
Oscar Lopez's user avatar
2 votes
0 answers
49 views

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

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 ...
Camilla's user avatar
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1 vote
0 answers
40 views

How can I calculate atomic-resolved and orbital-resolved density of states using quantum espresso [closed]

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 ...
Mohammad Mortezaei Nobahari's user avatar
3 votes
1 answer
159 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?
Trivaani Yadav's user avatar
1 vote
0 answers
480 views

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 ...
Trivaani Yadav's user avatar
3 votes
1 answer
1k 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 ...
SOELHADFI's user avatar
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6 votes
1 answer
1k 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: ...
SOELHADFI's user avatar
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-4 votes
1 answer
602 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 ...
Boka Fikadu Banti's user avatar
4 votes
1 answer
213 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 ...
kesavan's user avatar
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3 votes
0 answers
49 views

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 ...
Camilla's user avatar
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3 votes
0 answers
36 views

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.
PAWAN KUMAR's user avatar
7 votes
1 answer
774 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 ...
Abdul Muhaymin -Free Palestine's user avatar
2 votes
0 answers
75 views

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?
Desu's user avatar
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3 votes
0 answers
26 views

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 ...
Camilla's user avatar
  • 2,209
5 votes
1 answer
111 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 ...
Hemanth Haridas's user avatar
3 votes
1 answer
170 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 ...
Laura's user avatar
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4 votes
1 answer
251 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?
Sak's user avatar
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1 vote
0 answers
72 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 : ...
Hananab's user avatar
  • 369
2 votes
1 answer
489 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.
Davron Kurbanov's user avatar
3 votes
0 answers
2k views

PDOS calculation with Quantum Espresso (need help for further analysis) [closed]

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 ...
Sak's user avatar
  • 981
8 votes
1 answer
673 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 ...
CW Tan's user avatar
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1 vote
0 answers
65 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 .
Ikram's user avatar
  • 19
6 votes
2 answers
332 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 ...
jazzloaf's user avatar
8 votes
1 answer
665 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}{...
ansonthms's user avatar
  • 991
8 votes
2 answers
557 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 ...
Jack's user avatar
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