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Questions tagged [quantum-espresso]

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

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3 votes
0 answers
29 views

How to get rid of this negative frequencies?

I'm a Quantum ESPRESSO user and I ran a ph.x-calculation with such input: ...
Martino Napoli's user avatar
3 votes
0 answers
32 views

Generating Bloch State from Kohn Sham States in Quantum Espresso

As I understand it: Quantum Espresso performs an SCF calculation to find Kohn-Sham orbitals. These KS orbitals are stored in the wfc files. These are then used in ...
R Walser's user avatar
  • 457
2 votes
0 answers
22 views

DOS calculation with QE

I am doing a DOS calculation via QE and the following is my SCF file : <I'll add it later> My nscf file : <I'll add it later> My DOS file: <I'll add it later> My SLURM submission ...
Samira's user avatar
  • 61
4 votes
0 answers
18 views

The criterion about maximally localized Wannier function (WF)?

I heard that as the value of "num_iter(tag in wannier 90)" is higher, spread of Wannier function (=WF) is gradually lower in wannier 90. If so, is this procedure that minimize the spread of ...
Y. S. Lym's user avatar
  • 183
3 votes
1 answer
78 views

"Any further DFT definition will be discarded. Please, verify this is what you really want" error in elecuting &PROJWFC calculations

I encountered an error while executing the PROJWFC script. I have successfully run PROJWFC calculations on my computer for smaller systems without any issues. However, this error occurs only when ...
Thejan Hasaranga's user avatar
1 vote
0 answers
24 views

wrong number of Kpoints in Qantum Espresooo wainner90

enter code hereenter code here`i found this error for running this HSE06 function in QE Wainner90. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%...
sana maroof's user avatar
3 votes
0 answers
50 views

Why do my DOS calculations differ for different supercell sizes at higher energies?

Im still quite new to DFTs and tried to calculate the DOS of Nb using Quantum Espresso. I tried multiple models. This includes a primitive cell using 'ibrav = 3', a conventional cell using 'ibrav = 0' ...
Niklas's user avatar
  • 31
2 votes
1 answer
35 views

Quantum espresso HSE06 calculation process

This is my scf input file ...
sana maroof's user avatar
3 votes
0 answers
22 views

How to select q-points for phonon dispersion?

today I'm simply asking what are the principles behind the selection of the q-points to calculate the phonon dispersion in the "Quantum ESPRESSO" code: expecially I'd like to ask whether the ...
Martino Napoli's user avatar
3 votes
0 answers
45 views

How to perform Quantum Espresso DOS and band structure calculation using HSE06 for 2D materials? [duplicate]

How can I perform DOS and band structure HSE06 calculations for 2D materials using Quantum Espresso? I'm working on $\ce{MoS2}$. ...
saba saba's user avatar
  • 101
2 votes
0 answers
16 views

Equation of State using ev.x Package of Quantum ESPRESSO

I have several data points of Energy and Volume of unit cell of hexagonal monolayer. I want to fit Birch-Murnaghan Equation of State to get equilibrium volume. Is it possible to get equilibrium ...
Rafi Ullah's user avatar
3 votes
0 answers
22 views

Quantum Espresso error in Wainner90

When I run my input file (open_grid.x) in Quantum ESPRESSO, I face this error. How can I solve this error? ...
saba saba's user avatar
  • 101
2 votes
0 answers
31 views

What's the origin of the error "q not allowed" in q2r.x usepackage?

I have calculated the phonon dispersion on the single-cell level with Quantum ESPRESSO with using this procedure: at first I performed a self consistent field calculation: ...
Martino Napoli's user avatar
5 votes
1 answer
101 views

Theoretical explanation on calculating 'total magnetic moment' and 'absolute magnetic moment' in Quantum ESPRESSO

Could someone please provide a comprehensive theoretical explanation of how Quantum ESPRESSO calculates the total magnetic moment and absolute magnetic moment of a material, as well as the ...
Thejan Hasaranga's user avatar
2 votes
0 answers
18 views

Physical Properties from Variable Cell Relax Calculations in Quantum ESPRESSO

I want to know what physical quantities can I calculate using the output file of variables cell relax calculations (vc-relax) in Quantum ESPRESSO or using its post processing tools.
Rafi Ullah's user avatar
2 votes
0 answers
17 views

What is the difference between .dyn and .dmat in Quantum ESPRESSO?

I'd like to ask to everyone a very basic question regarding Quantum ESPRESSO. What's the difference between .dmat and .dyn files? I know I have been bothering you with very trivial questions, but I ...
Martino Napoli's user avatar
4 votes
1 answer
68 views

Vacuum region in SIESTA

I have been using QuantumEspresso (QE) for quite some time, but I have been thinking about trying SIESTA for some of my structures that are in a slab geometry with vacuum on either side. QE will use ...
lucian's user avatar
  • 293
7 votes
0 answers
32 views

How to determine if hybridization takes place between orbitals in an ab initio calculation using Quantum ESPRESSO?

I'm using Quantum ESPRESSO to determine the electronic properties of systems. Now I want to confirm if hybridization takes place between orbitals. I have generated density of states and projected ...
Rafi Ullah's user avatar
4 votes
0 answers
25 views

How to estimate TFLOPS for calculation in Quantum Espresso?

My question is related to this. But I am more interested in knowing if there is a way to estimate computational requirements in terms of TFLOPS. I was talking to someone who works in hardware design, ...
R Walser's user avatar
  • 457
4 votes
0 answers
34 views

Calculating lattice constant using QE with ASE

I'm trying to follow simple example of determining the lattice constant (https://wiki.fysik.dtu.dk/ase/tutorials/eos/eos.html), but using QE instead of EMT. Here is ASE code I use: ...
Mateja Jovanovic's user avatar
6 votes
1 answer
192 views

Does the Grimme D3 correction improve band gaps of vdW heterostructures?

I am doing band structure calculations of 2 by 2 by 1 MoS2/MoSe2 van der Waals heterostructure in Quantum Espresso. I have noticed that adding Grimme DFT-D3 correction to PBE functional has very ...
Rafi Ullah's user avatar
3 votes
0 answers
18 views

Wannier90 input file for QE output

I want to plot HSE band structure of g-C3N4 with Wannier90. I have done the SCF calculation with Quantum_Espresso, but I don't know how to set the win and ...
M Mm's user avatar
  • 31
2 votes
0 answers
32 views

How to visualize geometry optimization using VESTA?

Using XCrySDen, I can generate animation in GIF/MP4 format from the Quantum ESPRESSO relaxation calculation output (as shown below). I know it is also possible through ASE to visualize the BFGS ...
Abdul Muhaymin -Free Palestine's user avatar
5 votes
1 answer
176 views

Different outdir directories in one Quantum ESPRESSO run

I'm planning to use epsilon.x code of Quantum ESPRESSO to calculate the dielectric function. For converged results, it is said to find the optimal values for nband and k points. My procedure for this ...
Rafi Ullah's user avatar
5 votes
0 answers
28 views

Reference of Fermi energy in Quantum Espresso

I want to know what is the reference of Fermi energy calculated in scf run of Quantum Espresso.
Rafi Ullah's user avatar
4 votes
0 answers
103 views

A problem to compile the Quantum ESPRESSO with external libraries

I try to compile the Quantum ESPRESSO (QE) using the following external libraries: fftw-3.3.10, lapack-3.12.0, ...
SFriendly's user avatar
  • 1,007
4 votes
0 answers
26 views

Problem with installation of Quantum ESPRESSO in Ubuntu 20.04

While installing Quantum ESPRESSO, I encountered the following compilation errors related to type specifiers in /usr/include/x86_64-linux-gnu/bits/floatn-common.h: ...
Fouad Keramsi's user avatar
2 votes
0 answers
37 views

How to calculate Nudged Elastic Band using Quantum Espresso

How do I calculate NEB using Quantum Espresso? What input files do I need to do for NEB to run using quantum espresso? For example, if I want to calculate NEB for a graphene monolayer (12 C atoms) ...
ahmed hassan's user avatar
5 votes
1 answer
63 views

Which approach should one follow if a pseudopotential underestimate/overestimate some electronic properties from experimental value?

I have seen during DFT calculation some authors comment that LDA/GGA functional overestimates/underestimates the band gap/lattice constant of some materials. Before going to the main calculation, it ...
Muhammad Hasan's user avatar
2 votes
0 answers
32 views

Compilation error of quantum espresso [closed]

During installation of quantum espresso 7.3.1, I am getting error mentioned in the code block below: [to be added later] I am using cmake version 3.22 and latest ...
Rafi Ullah's user avatar
4 votes
2 answers
82 views

Running Quantum Espresso from ASE

On my Windows Subsystem for Linux I compiled QE and I can execute simple test script from terminal. However, if I try to run QE using ASE I get the following error: ...
Mateja Jovanovic's user avatar
2 votes
0 answers
39 views

Thermal stability of materials by first principles

I'm doing a DFT study of monolayers using Quantum espresso. I want to check the thermal stability of layers. It is quoted sometimes in experimental papers that integrity of layer is maintained at 0K-...
Rafi Ullah's user avatar
3 votes
1 answer
52 views

Temperature dependent Structural and electronic Properties in Quantum espresso

I want to calculate temperature properties of hexagonal materials. Specifically, I want to know how lattice parameters, bond lengths and atomic positions changes. Further I want to compute thermal ...
Rafi Ullah's user avatar
4 votes
0 answers
54 views

berry curvature Quantum espresso

I want to run berry curvature calculation using quantum espresso machine is there any method to run these calculation help me in this case.
saba saba's user avatar
  • 101
3 votes
0 answers
27 views

quantum espresso assume isolate 2D confusion

I have been playing with a PTO ferroelectric slab in vacuum with Quantum Espresso. More specifically, I wanted to understand what the assume_isolated = '2D' does. ...
lucian's user avatar
  • 293
5 votes
0 answers
51 views

Number of phonons into a supercell

I am a masters student who's struggling with Quantum ESPRESSO for my thesis. I'm at the end of my internship and I think I may have done some conceptual error, which of course are linked to practical ...
Martino Napoli's user avatar
1 vote
0 answers
30 views

Never converging phonon calculation in a supercell (Quantum ESPRESSO)

I'm trying to calculate with Quantum ESPRESSO the phonons at the Gamma Point of a Supercell of rutile. I have generated the supercell itself with VESTA and I have tested the convergence for a 2x2x2 k-...
Martino Napoli's user avatar
4 votes
1 answer
32 views

Negative phonon frequencies at finite temperature

I think it is always recommended to perform cell and atom relaxation before starting Phonon calculation. After relaxation the structure represents temperature of 0 K (local minima of potential energy ...
Muhammad Hasan's user avatar
2 votes
0 answers
37 views

Issue with hp.x Quantum ESPRESSO Calculation on HPC System

I am trying to run an hp.x Quantum ESPRESSO calculation on an HPC system, but the output is not as expected. The scf calculation runs without any issues. However, ...
Camilla's user avatar
  • 2,209
4 votes
1 answer
94 views

Average value of lattice parameters from cell trajectory

Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file is ...
Muhammad Hasan's user avatar
2 votes
0 answers
29 views

Supercell Symmetry with VESTA

I have recently generated a Supercell of TiO2 rutile with VESTA. I have started from the CIF file and then I selected the option "search atoms in the new unit cell and add them as new sites" ...
Martino Napoli's user avatar
2 votes
0 answers
37 views

Convergence issue of Temperature Dependent Lattice constant using CPMD

I am trying to find out temperature dependent lattice constant (Silicon) using CPMD (NPT-MD). If I want the lattice parameters at 300 K, should I set temp 300 K in both &cell and &ion card? I ...
Muhammad Hasan's user avatar
3 votes
0 answers
18 views

Get the BEEF ensemble energies (both mean and standard deviation) from the Quantuam Espresso output file (pw.pwo)

How do I get the Bayesian Error Estimate Functional with van der Waals correction (BEEF-vdw) ensemble energies (both the point and error estimate) from the Quantum Espresso output file? Thanks for the ...
Osman Mamun's user avatar
5 votes
2 answers
85 views

SCF not converging during NEB calculation

During an NEB calculation, the first cycle worked just fine, but my second image would not converge during the second cycle. The total energy and the estimated scf accuracy were converging normally, ...
César Catizane's user avatar
4 votes
0 answers
34 views

Heterostructure "relax" calculation is taking too much time

I am performing relax for WS2/CrN heterostructure on QE. It has already taken a month and still not converged. I am not sure if ...
Misbah 's user avatar
  • 333
3 votes
0 answers
23 views

How to find lattice constant (Si/GaAs/any material) at finite temperature using Car-Parrinello Molecular Dynamics (CPMD)?

Would anyone please guide me stepwise how can I find lattice parameters of a material, for example: Si, GaAs, at a finite temperature using Car-Parrinello Molecular Dynamics (CPMD)? Thank you
Muhammad Hasan's user avatar
2 votes
0 answers
37 views

quantum espresso dipole correction

I am trying to study a two layer structure that contains a ferroelectric layer (PZT) and a second layer that can be an insulator or a metal. I am using a slab configuration with vacuum on each side. ...
lucian's user avatar
  • 293
2 votes
0 answers
42 views

Need help about Boltztrap 2

Recently I am calculating thermoelectric properties of a ABX3 perovsktes using Boltztrap2. But I can not understand here how Can I choose the correct k points for scf and nscf calculations. I have use ...
Asif Hosen's user avatar
6 votes
1 answer
109 views

Which software to model Fermi level position of graphene in an external electric field?

I want to model a graphene layer that is sandwiched in a pn junction under bias (the current flows orthogonal to the graphene layer). According to what I've found in literature graphene can be treated ...
kimcheez's user avatar
2 votes
0 answers
30 views

How to organize q points in Matdyn.in file (Quantum Espresso)?

To check phonon dispersion of 'Si', I need to prepare matdyn.in file. I have a question regarding the no. of q points (9 in this case), coordinates of q points and no. of q points between a point and ...
Muhammad Hasan's user avatar

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