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Questions tagged [quantum-espresso]

Questions related to the open source materials modeling framework, Quantum Espresso.

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Translate between ibrav and space_group Quantum Espresso inputs

I am attempting to utilise the space_group option for potential performance speed-up. In this I have two Q.E. files which I hope would give equivalent results; ...
Wychh's user avatar
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3 votes
0 answers
116 views

How do we find the starting_ns_eigenvalue for QE calculations?

When performing DFT+U calculation, the ground state might get stuck in a local minimum. In such cases we need to provide starting_ns_eigenvalue to help the ...
Prasad's user avatar
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4 votes
2 answers
129 views

Confused About Convergence Values in Quantum ESPRESSO: Seeking Help with Unit Conversion

I'm using Quantum ESPRESSO in my calculations. And I'm a bit confused about the convergence for energy between two consecutive steps and the force allowed on each atom. In my input file, I retained ...
Camilla's user avatar
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4 votes
1 answer
402 views

How to choose the best U value for studying the electronic properties?

I'm new to DFT+U and trying to understand how FeTiO3 works by looking at its electronic properties. But there's a big problem: when I use normal DFT, I can't get the w right band-gap value. How can I ...
Prasad's user avatar
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3 votes
0 answers
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Need Help Resolving Quantum ESPRESSO Calculation Error Linked to OpenMPI on Desktop

I tried to run my Quantum ESPRESSO calculations as I was used to do in my desktop. But they give me an error message linked to Openmpi, and I don't know how to solve it. Can someone please help me? ...
Camilla's user avatar
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30 views

Spaces in Electronic band structure

I keep getting this whenever I try plotting the electronic band structure for CoRhMnGa on quantum Espresso, what could possibly cause the vertical spaces
Jeremiah Okotie's user avatar
3 votes
0 answers
32 views

How to choose the correct ibrav value and Identifying the 3-fold Axis

I'm trying to perform relaxation calculations for FeTiO3 with the ilmenite structure in Quantum Espresso. The documentation mentions two possible ibrav values for triagonal systems: 5 and -5. However, ...
sankalpa's user avatar
2 votes
0 answers
61 views

Temperature effect on electronic properties

I'm particularly interested in studying how temperature affects electronic properties. However, I've been working with Quantum Espresso and its DFT + U functionality, and I'm struggling to understand ...
Prasad's user avatar
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2 votes
0 answers
76 views

Frequency calculation using Quantum Espresso

I want to calculate the frequency using quantum espresso. How can I get the input file of frequency calculation using QE? ...
Boka Fikadu Banti's user avatar
3 votes
1 answer
252 views

Removing Smearing Effect from a Parameter Computation

In Quantum Espresso, smearing introduces a temperature that makes calculations converge. A degauss value of 0.1 would mean a temperature of around 1200 K. Suppose I have the electrical conductivity ...
R Walser's user avatar
  • 367
2 votes
1 answer
77 views

Visualizing magnetic moments of Quantum espresso input/output files

I am looking for a software/website that can visualize atomic structure of my quantum espresso input/output files with magnetic moments. Any help will be highly appreciated. Thanks in advance!
rahman62's user avatar
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Optical properties using ESPRESSO's epsilon.x

Currently I'm using epsilon.x from Quantum ESPRESSO to analyse optical properties of metallic alloys. I'm getting a wiggling curve for the dielectric function. For the imaginary part of dielectric ...
Anibal Bezerra's user avatar
5 votes
0 answers
72 views

How to perform FTIR and RAMAN calculations using Quantum Espresso ​?

I am carrying out the calculations of a structure using Quantum Espresso, I have already calculated scf, nscf, dos, bands, charge density... Now I would like to do FTIR and RAMAN calculations. Can ...
Caroline Santos 's user avatar
4 votes
1 answer
169 views

Band gap do not match to published result in DFT using BURAI GUI of Quantum Espresso

I am just learning DFT using the BURAI GUI of Quantum Espresso.I took the CIF file of a structure from the Materials project database. It is well vc-relaxed and conversed easily but gives the band gap ...
mm Gururani's user avatar
4 votes
2 answers
204 views

Total energy calculation for an isolated atom

I tried calculating total energy using SCF calculations after optimization with quantum espresso. Still, I don't know how to optimize total energy in the standard state instead of isolated atoms. If ...
MALAK's user avatar
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8 votes
1 answer
405 views

Where can I find BLYP pseudopotentials?

Quantum ESPRESSO doesn't support pseudopotentials for hybrid functional. Instead they suggest using pseudopotentials for the non-hybrid functional that is closer to the hybrid one, i.e., PBE for PBE0 ...
Abdul Muhaymin -Free Palestine's user avatar
5 votes
2 answers
267 views

In plane-wave DFT, what needs to be converged and in what order?

Even though I use some Quantum ESPRESSO specific terminology here, this question applies to any plane-wave based pseudopotential DFT code. We know that before running an actual DFT calculation, a few ...
Abdul Muhaymin -Free Palestine's user avatar
0 votes
0 answers
26 views

What (executable) command to calculate charge density using quantum espresso? [duplicate]

I'm trying to calculate the charge density of a structure using quantum espresso, I've already used the DENS.X and DEN.X commands, but in both tests the executable not found error appears. Can someone ...
Caroline Santos 's user avatar
2 votes
0 answers
28 views

Strange change in total energy when lattice relaxing of EuTiO3 material and then atomic relaxing in a specific direction using Quantum Espresso

These days, I'm having a trouble in atomic relaxing of "EuTiO3" with tetragonal symmetry using Quantum espresso 7.1 for a period of more that a week. This material have a transverse optical ...
Y. S. Lym's user avatar
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4 votes
1 answer
107 views

Finding optical properties (epsilon) by Quantum ESPRESSO

I am calculating the dielectric (Epsilon) for ZnO by quantum espresso, when I run the eps.in file, I always get this error. Reading namelist energy_grid' How do I ...
user307903's user avatar
5 votes
0 answers
40 views

QE - transition state SCF not converging

Background Using Quantum Espresso examining a porous material, that has a ligand with an aromatic group. The aim is to rotate the aromatic group and determine an energy profile for the rotation. The ...
Xavier Phillips's user avatar
8 votes
1 answer
414 views

Bader charge calculation in Quantum ESPRESSO DFT

I am searching for calculating Bader charge using Quantum ESPRESSO. I am using pseudopotential based DFT calculation. And I have charge density files (cube and XSF formats). My objective is to ...
Sak's user avatar
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1 vote
0 answers
81 views

Is it possible to generate an input file for band structure calculations for multiple KPaths at once? [closed]

I need to generate an input file for band structure calculation along the following k path. how do I input the k path in the "bands.in" file? here, i need to calculate the band gap along all ...
Prasad's user avatar
  • 101
4 votes
1 answer
140 views

Spin-orbit coupling and lattice constant

Cross-posted on Chem.SE. Is there any evidence that spin-orbit coupling (SOC) leads to a crystal lattice distortion? Using Quantum Espresso and DFT, I am getting different relaxed lattice constants ...
freude's user avatar
  • 392
4 votes
1 answer
777 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
60 views

Adsorption of Li on GeC (optimization problem)

Actually I am trying to study the adsorption of Li or K on the sheet starting from the hexagon centre the system optimises with Li or (K) adsorbed over one of the Ge atoms and not remain at the centre....
Mas's user avatar
  • 31
4 votes
1 answer
680 views

Fermi Energy in Band Structure

I am new to this field and after going through some tutorials I was making band structure diagram of Silicon as shown in figure below, and the Fermi energy I got from SCF calculation is 6.208 eV. ...
karael's user avatar
  • 43
4 votes
1 answer
129 views

How to read UPF pseudopotential for ultrasoft pseudopotential simple in a fortran program

I'm currently working on calculating semiempirical local and nonlocal matrix elements for Ga. To proceed with my calculations, I need to extract specific parameters from the UPF (Unified ...
Raj Kumar Paudel's user avatar
5 votes
1 answer
838 views

How to calculate the charge density using Quantum Espresso?

How do I modify the input file below to calculate the charge density (DENS) using Quantum Espresso? Input file: ...
Caroline Santos 's user avatar
1 vote
0 answers
113 views

Structural phase transition under uniaxial strain

I am trying calculate a strain-induced phase transition in some weakly correlated crystalline material using Quantum ESPRESSO (QE). The compound has two (experimentally observed) phases, one of which ...
manju9's user avatar
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2 votes
0 answers
69 views

What is the best model to calculate the free energies using ASE thermochemistry?

I am trying to calculate the free energy of adsorption of a small molecule on a 2D material. After adsorption, I am using the thermochemistry module of the Atomic Simulation Environment to calculate ...
ansonthms's user avatar
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5 votes
0 answers
183 views

How do I install Quantum ESPRESSO on Windows 10? [closed]

Cross posted on LinkedIn Struggling to install Quantum Espresso on Windows 10 for vital DFT calculations due to missing GitHub libraries. Seeking assistance from the LinkedIn community. If you have ...
86_ Kamran Elyas's user avatar
3 votes
1 answer
124 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
4 votes
1 answer
425 views

Potential energy scan in quantum espresso rotating an aromatic group

I have a periodic structure with an aromatic group that can interact via hydrogen bonding to another species. I would like to conduct a potential energy scan to determine the energy barrier to ...
Xavier Phillips's user avatar
3 votes
1 answer
182 views

How to create an input file to run band structure calculation in Quantum ESPRESSO?

so I'm carrying out the calculations for a glass structure, I've already calculated SCF, NSCF and DOS. However, I still need to calculate the Bands and I'm not very good at writing the scripts to run ...
Caroline Santos 's user avatar
3 votes
0 answers
31 views

How to calculate kslice_b2 and kslice_b1 in wannierization?

How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
aysha aftab's user avatar
5 votes
0 answers
56 views

How to calculate anisotropic exchange J $J_{xy}, J_{xz}, J_{yz}, J_{yx}, ...$ using 4-state mapping and DFT?

In this review, the authors present several schemes to calculate various quantities like single-ion anisotropy, DMI, and anisotropic exchange J using DFT. For instance, the DMI term in the y-direction ...
TribalChief's user avatar
  • 2,361
3 votes
0 answers
154 views

Quantum Espresso optimization calculation not converging

I have been trying to optimize the geometry of a copper based metal halide perovskite. I opened the CIF file using BURAI GUI and generated the VC-RELAX input file. I have increased the steps to be 200 ...
Kamal Nassar's user avatar
4 votes
1 answer
233 views

computing cholesky errer in nscf calculations?

after running nscf calculations I faced this problem and I don't know what could be the cause of it. ...
Youssef Chlikhy's user avatar
6 votes
0 answers
126 views

SCF calculations using HSE hybrid functional dying/stopping? [closed]

I am trying to perform an SCF calculation using HSE hybrid functional to measure the band gap of a 2D semiconductor, but my calculation reached the level of calculating the exact exchange and ...
Youssef Chlikhy's user avatar
3 votes
0 answers
107 views

I need molecular dynamics simulations input file for hexagonal heterostructures in quantum espresso [closed]

I m a material science student of PhD and search alot and make some input files for AIMD simulation but I didn't get the best output if anyone have the input file please provide me
Umair Khan 's user avatar
4 votes
0 answers
47 views

supercell nscf kpoints for optical properties

I am calculating the optical properties of 200 atoms supercell with quantum espresso. What is the approximate number of the nscf kpoints (nk nk nk)should I start with, to avoid lengthy kpoints ...
hakou elhaj's user avatar
4 votes
1 answer
221 views

How to find the Fermi energy with highest occupied and lowest unoccupied level from a single nscf caculation using quantum espresso?

Is it possible to find the Fermi energy with highest occupied and lowest unoccupied level from a single nscf caculation using quantum espresso?
SOELHADFI's user avatar
  • 433
4 votes
0 answers
84 views

How to Install GIPAW on Ubuntu with QE installation from Ubuntu Repositories

I've just installed Quantum Espresso on Ubuntu using the command: sudo apt install quantum-espresso everything went well and I can run calculations on QE normally. ...
Scalise's user avatar
  • 61
5 votes
1 answer
148 views

How to model a doped surface?

I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow. Based on the articles that I read, I should dope my surface only ...
Everson Gomes's user avatar
1 vote
0 answers
201 views

How to get Born effective charge using ph.x for compounds whose constituents are metallic? [closed]

In the examples directory of Quantum ESPRESSO PHonon package, example15 shows how to get Raman and Infrared spectra. In the example it contains two compounds ZnO and CO2. In case of CO2, in the ...
Niloy Mahanta's user avatar
6 votes
1 answer
127 views

How can I calculate the elastic properties of a unit cell and a supercell?

Can someone please share with me a method to compute the elastic constants of the unit cell and doped supercell of a material? In my calculation I use Quantum ESPRESSO. And I already tried Thermo_pw, ...
Camilla's user avatar
  • 2,199
5 votes
3 answers
261 views

How do I obtain CB and VB values from Quantum ESPRESSO?

Can someone explain to me please how am I supposed to get this: From this: I'm a little bit confused because in my calculations using Quantum ESPRESSO I found that: ...
Camilla's user avatar
  • 2,199
4 votes
0 answers
71 views

How to load xcrysden GUI in OSX after installing through Macports?

I am using MacOS Ventura, and would like to use xcrysden to visualize my Quantum espresso input and output files. For that, I have installed xcrysden on using Macports. But I am not able to laod the ...
rahman62's user avatar
  • 153
3 votes
0 answers
61 views

Which is better? Rashba effect or Dresselhaus effect?

My current research focus is on the band splitting observed in 2D perovskite. Existing literature suggests that site inversion asymmetry (SIA) may lead to the Rashba effect, while bulk inversion ...
Tieyuan Bian's user avatar

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