Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
60
questions with no upvoted or accepted answers
10
votes
0
answers
121
views
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 ...
- 1,581
7
votes
0
answers
112
views
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 ...
- 395
5
votes
0
answers
47
views
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 ...
5
votes
0
answers
37
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 ...
- 2,281
5
votes
0
answers
94
views
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-...
- 113
5
votes
0
answers
105
views
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.
...
5
votes
0
answers
112
views
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 ...
- 809
5
votes
0
answers
179
views
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 ...
- 911
4
votes
0
answers
33
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 ...
- 161
4
votes
0
answers
45
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. ...
- 61
4
votes
0
answers
43
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 ...
- 103
4
votes
0
answers
120
views
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:
...
- 301
4
votes
0
answers
136
views
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.
...
4
votes
0
answers
55
views
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 ...
- 1,957
4
votes
0
answers
79
views
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
4
votes
0
answers
64
views
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 ...
- 877
4
votes
0
answers
182
views
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 ...
- 163
3
votes
1
answer
46
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 ...
- 371
3
votes
0
answers
19
views
How to calculate kslice_b2 and kslice_b1 in wannierization?
How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
- 31
3
votes
0
answers
50
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 ...
- 31
3
votes
0
answers
51
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 ...
- 405
3
votes
0
answers
24
views
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?
- 31
3
votes
0
answers
66
views
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 ...
- 31
3
votes
0
answers
138
views
How to perform carrier doping (hole/electron) for 2D materials by Quantum Espresso?
I tried to set the tot_charge parameter of Quantum Espresso to alter the charge of the system, but the phonon spectrum I obtained was very strange. Could anyone ...
- 31
3
votes
0
answers
1k
views
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 ...
- 809
2
votes
0
answers
31
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 ...
- 911
2
votes
0
answers
22
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 ...
- 301
2
votes
1
answer
65
views
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 ...
- 301
2
votes
0
answers
39
views
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
...
- 301
2
votes
0
answers
36
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:
...
- 301
2
votes
0
answers
69
views
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 ...
2
votes
0
answers
33
views
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 ...
- 1,957
2
votes
0
answers
31
views
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 ...
2
votes
0
answers
67
views
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:
...
2
votes
0
answers
58
views
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 "...
2
votes
0
answers
81
views
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 ...
- 2,015
2
votes
0
answers
132
views
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....
- 297
2
votes
0
answers
61
views
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.
[
2
votes
0
answers
42
views
Excited state frequency for periodic systems
Is there any way to calculate the excited state frequencies of a period system using DFT?
- 21
2
votes
0
answers
45
views
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 ...
- 809
2
votes
0
answers
127
views
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?
- 121
2
votes
0
answers
38
views
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 ...
- 243
2
votes
0
answers
203
views
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 ...
- 2,551
2
votes
0
answers
37
views
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?
- 809
2
votes
0
answers
100
views
|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 ...
- 809
2
votes
0
answers
58
views
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 ...
- 14.9k
1
vote
0
answers
52
views
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 ...
- 11
1
vote
0
answers
77
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, ...
- 213
1
vote
0
answers
40
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 ...
- 31
1
vote
0
answers
91
views
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 ...
