Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
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questions with no upvoted or accepted answers
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Is it possible to calculate non-resonant Raman coefficient in Quantum ESPRESSO for systems that require smearing to converge?
In Quantum ESPRESSO turning lraman to true in the ph.x input is not possible if the material is made to converge using smearing. Is there any way to circumvent this, as my material isn't a metallic a ...
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How to do parity analysis of band extrema?
To check whether electronic transitions are allowed between valence band maximum (VBM) and conduction band minimum (CBM) as per Laporte's rule, the parity of VBM/CBM is needed to be known. This paper ...
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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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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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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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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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How to calculate the number of interstital electrons from Quantum Espresso charge density outputs?
I have calculated the charge densities (in 1D, 2D and 3D formats) with the help of Quantum Espresso DFT.
The system (/material) is simple, two atoms in an unit cell.
However, I want to determine the ...
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Regarding use of GCMC to add water molecules
I am working on a goethite system, and wish to fill the unit cell with water molecules for AIMD simulation using quantum espresso. For this, some papers[1],[2] indicated the use of Grand Canonical ...
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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 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 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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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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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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Why my scf calculation with 30*30*30 k-points grid is stuck in the same line for more than 6 hours?
I'm running a scf Quantum ESPRESSO calculation on a cluster to get the optical properties of my material. I noticed that the output file is stuck in the same line for more than 6 hours even though ...
- 1,957
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What kinds of calculations have to execute for obtaining the velocity of the chemical precipitation of some salt on a thread from a water-salt mix?
Some salt ($\ce{NaCl}$ or another one) of $m$ grams is dissolved in some water of $V$ liters. After mixing up, the substance looks transparent or to put it more exact as a chemical solution. Then a ...
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Calculate DOS with Quantum Espresso and ASE
I am unable to do a Quantum Espresso "nscf" calculation using ASE. I have created a "mwe" to show the problem, followed by the output. I will be grateful if someone helps me solve ...
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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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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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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 kslice_b2 and kslice_b1 in wannierization?
How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
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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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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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Inconsistent band structure of bilayer graphene
Context
I am performing band structure calculations for bilayer graphene using QE codes. I used X-crysden for the k-point mesh ...
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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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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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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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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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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 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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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 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 ...
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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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Phonon calculations stopped but my computer says it's still running
I have this after typing an htop and all of the CPUs are used but my output file stopped updating 3 hours ago like this:
Should I kill this process? I started this calculation yesterday at 16:00 and ...
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QuantumEspresso phonon calculations stops abruptly with no error
I was trying to calculate phonon dispersion relations of a monolayer MoS2. I've run an Scf calculations with this input file:
...
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BURAI eliminates atoms when I try to modify the input file
I'd like to get the monolayer input file for MoS2 using BURAI 1.3. I downloaded the .cif file from Materials Project and with the Modeler function I created a Monolayer MoS2 but when I clicked "...
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Phonon Calculation (IR Spectrum) in Quantum Espresso
I have been following the example laid out in: https://github.com/maxhutch/deprecated-quantum-espresso/blob/master/PHonon/examples/example15/reference/zno.ph.in
Here, the input file for the phonon ...
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Problem with k-points with pw2wannier
I am calculating the band structure using HSE06 using wannier method. I have manage to perform the scf calculations and first processing of wannier.x to generate the .nnk file. but when I run the ...
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Compute band energies with respect to the vacuum level with QE
I want to calculate the band energies of a 2D material with respect to the vacuum level to normalize my band energies with Quantum Espresso. I found a post here, which was not really satisfying for me....
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Gamma_only case not implemented?
I am use Quantum espresso
I calculated scf and Bands but i can't caluleted Band_pp for ploting Band Structure.
[
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Excited state frequency for periodic systems
Is there any way to calculate the excited state frequencies of a period system using DFT?
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Could you please share a step by step to generate semicore pseudopotential? (for QUANTUM ESPRESSO)
could you please share a handy way (some concise and explicit step by step procedures) to generate semicore pseudopotentials - for novice learners?
This question, how to generate semicore ...
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Quantum Espresso: Select number of valence electrons
I want to calculate the transition levels of charged defect using Quantum Espresso, I want to know if there's something analogous to NELECT and NUPDOWN in QE like in VASP?
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Quantum Espresso log shows no iterations
I'm using Burai, the gui version of Quantum Espresso to carry out SCF calculations for a material. I followed the excellent tutorial series from here which carries out the calculations on the silicon ...
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Confusion in primitive, conventional and supercell crystal structure
I am doing the DFT calculations in Quantum ESPRESSO code. I have 2 different pwscf input file of the same crystal. I am confused which one is representing primitive, conventional and supercell ...
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Is there any relation between electride and an electron localization function (ELF)?
I would like to know if there is any correlation between the ELF values with materials in the electronic phase, versus with the electride phase?
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|psi|^2 calculation (1D) for diamond structure silicon not showing full dataset for all bands: Quantum ESPRESSO
Dear Quantum ESPRESSO users,
I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that ...
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How to output Berry connection and identify the gauge by changing VASP or QE source code?
Usually, the first-principles packages like VASP and QE involve many aspects to totally figure out what their subroutines do. For example, to output Berry connection $\mathcal{A}^\alpha_{nn}$ used by ...
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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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