Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
390
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What (executable) command to calculate charge density using quantum espresso?
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 ...
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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 ...
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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 solve this problem.
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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 ...
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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 ...
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Is it possible to generate an input file for band structure calculations for multiple KPaths at once?
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 ...
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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 ...
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119
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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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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....
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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.
...
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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 ...
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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:
...
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42
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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 ...
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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 ...
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How do I install Quantum ESPRESSO on Windows 10?
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 ...
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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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386
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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 ...
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How to make an input file to run Bands account
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 ...
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How to calculate kslice_b2 and kslice_b1 in wannierization?
How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
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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 ...
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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 ...
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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.
...
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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 ...
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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
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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 ...
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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?
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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. ...
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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 ...
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How to get Born effective charge using ph.x for compounds whose constituents are metallic?
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 ...
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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, ...
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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:
...
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4
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45
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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 ...
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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 ...
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Kslice in brillioun zone
Can anyone help me about the same issue. How to find reduced coordinate of reciprocal lattice vector which defines kslice in brillioun zone?
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How to compile Quantum ESPRESSO on CentOS 7?
I am trying to install Quantum ESPRESSO on a cluster running on CentOS 7. I do not have admin privilege on this cluster.
The compilation with make always exits with ...
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112
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In solids physics, how are Van Der Waals forces modelled?
I'd like to know how to treat VdW interactions among layers. Specifically I'm using Quantum Espresso and I'd like to know how VdW forces are implemented in the Kohn-Sham equation. Does it insert a $V \...
3
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Finding the total energy using quantum espresso
I am a beginner in Quantum Espresso
When I want to calculate the total energy for Cu for example, I write the input file for primitive cell or conventional cell, what is the difference?
Thank you
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How to know if the band calculation result is correct?
I did a band calculation (I'll leave the input and output files below), but I don't know how to identify whether my result is right or wrong, can anyone help me?
Arquivo.in
...
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344
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How to create an input file for band calculation
I need to calculate the bands of the structure I'm working on, can anyone tell me how I create the input file to calculate the bands?
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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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How to get DOS for each iteration?
Do any DFT codes (for example, QE ABINIT, Fleur, ....) provide the availability of getting the DOS that produced by each iteration? If no, so, how can I get them?
Thanks in advance!
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How can I properly plot this .cube file in Python?
Motivation for Post: I saw a question about how to plot a .cube file recently on the Mathematica & Wolfram Language Stack Exchange. It was marked "off-...
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Increase in SCF energy on first step
I am doing some high-throughput DFT calculations within Quantum Espresso, and I've noticed that for one system (Germanium-Telluride, in high concentrations of Tellurium) the energy spikes on the first ...
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Quantum ESPRESSO "Error in routine do_projwfc (5010): reading projwfc namelist"
I'm running a PDOS calculation in QE but the file has an output and has an error.
Input:
...
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SCF calculations for new materials with unknown properties (e.g. charge, spin, magnetization) using Quantum Espresso
Performing SCF calculations for crystal structures using Quantum Espresso sometimes gives me this error.
...
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Interpretation of total energy in SCF calculation using Quantum Espresso
I am performing SCF calculations using Quantum Espresso for crystalline materials to determine the band gaps and energies. A sample output for one of the crystals is shown below.
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How can I improve the visualization of a band structure plot for a dense supercell?
I computed the band structure of my material's supercell using Quantum ESPRESSO,but the resulting plot appears to be densely populated with bands, like in the picture bellow:
Could someone provide ...
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How does Quantum Espresso calculate the dynamical matrices before IFCs in ph.x?
I had a theoretical crisis while I was reading this tutorial.
I know about Density Functional Perturbation Theory(DFPT) and I know that we can approximate the Inter-atomic Force Constants (IFCs) using ...
6
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154
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Negative band gap in DFT calculations
I am performing DFT simulation (with Quantum Espresso) for a large number of crystalline materials to estimate their band gap energies. I am getting negative band gap values for many of them (...
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Disappearing liaison when relaxing with Quantum ESPRESSO?
When I optimize the structure, the bonds between carbon atoms disappear, as shown in the figure. What could be the problem?
my input file
...
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