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Questions tagged [quantum-espresso]

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

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Diagnosing faulty bands calculation

Using QE v6.7, I computed the bands structure of CsPbI3 and I am not happy with the results. The Problem While performing the nscf calculation I kept getting the ...
R Walser's user avatar
  • 335
7 votes
1 answer
110 views

Stopping an ongoing relax calculation with provision to continuing the calculation later on from that checkpoint

How can I interrupt an ongoing relaxation calculation in Quantum ESPRESSO on my system, while ensuring that I can resume it later from the same point?
Joyal sunny's user avatar
2 votes
1 answer
39 views

Structural stability of Graphene

is it acceptable if I came up with around -8.5ev/atom for cohesive energy of graphene?, Literature is in the range 7.3-7.9 ev/atom The formula used for cohesive energy calculation Codes I have used ...
Thejan Hasaranga's user avatar
2 votes
0 answers
20 views

Making a mirror structure of a structure from Quantum ESPRESSO input file

I have two Quantum ESPRESSO input files. They are supposed to be mirror like. I want to check whether they are actually mirror or not. Is there any tool or way to convert one structure to it's mirror ...
Sak's user avatar
  • 909
4 votes
1 answer
49 views

Can we use formation/ cohesive energy to express the structural stability of a supercell?

I have created a graphene supercell using Quantum Espresso and performed a vc-relaxation on it. Now, I need to verify whether the created structure is stable and demonstrate its stability with ...
Thejan Hasaranga's user avatar
5 votes
2 answers
77 views

Why my Relax calculation is not stopping?

I am conducting a relaxation calculation on a mono-layer of MoS2 with a 3x3x1 super-cell, where one Molybdenum (Mo) atom is substituted with a Palladium (Pd) atom defect. However, the calculation is ...
Joyal sunny's user avatar
3 votes
1 answer
52 views

what determines the 'Estimated total dynamical RAM ' in a Quantum Espresso calculation

As per my understandings the computer resources required for a DFT calculation increases by an order of three with the number of atoms. But as you can see in the output files given below the ...
Joyal sunny's user avatar
4 votes
1 answer
46 views

Introducing a vacuum space in z direction for 2D monolayer calculations

Is the introduction of a vacuum in the z-axis necessary when utilizing a 2D monolayer material for Density Functional Theory (DFT) calculations in Quantum Espresso? (This is due to the fact that only ...
Thejan Hasaranga's user avatar
3 votes
0 answers
32 views

How to undo the periodic boundary conditions for supercell calculations

I am using Quantum Espresso to study defects in III-V materials, and recently I relaxed my defect system in a 64-atom supercell. Currently, I am trying to determine the ionic displacements relative to ...
Austin's user avatar
  • 61
1 vote
0 answers
20 views

Applying Pressure in z-direction in quantum espresso

I am working with Bilayer 2H-MoS2, interlayer spacing ~3A. I want to apply pressure in z-direction which can lead to reduction in interlayer spacing, and then calculating its electronic properties. so,...
Hamza Hamza's user avatar
9 votes
1 answer
268 views

Comparing results of various DFT calculations in Quantum ESPRESSO

To verify the reliability of calculation scheme, I want to compare lattice constants, bond length and band gap calculated by the different functionals with the experimental results. So in order to do ...
Joyal sunny's user avatar
4 votes
1 answer
54 views

projected DOS with hybrid functionals using Quantum Espresso

I wish to compute the projected density of states for a system by employing hybrid functionals. For the total density of states, I am aware that this could be done using either the Wannier90 approach ...
ansonthms's user avatar
  • 971
5 votes
1 answer
45 views

Error in calculating FTIR and RAMAM using Quantum Espresso

I ran the following FTIR and RAMAN codes using Quantum Espresso. However, the calculations have not finished, can anyone tell me if my input files have any errors? ph.in ...
Caroline Santos 's user avatar
6 votes
1 answer
54 views

VASP & Q.E - Crossing in the band structure in Weyl (nodes) and Dirac materials

I was doing some calculations involving Selenium (my advisor gave me this "task" as training. I'm an undergraduate student.), which exposes the Weyl nodes in its band structure, and I tried ...
Gabriel Elyas's user avatar
2 votes
1 answer
38 views

vc-relax calculation on two-dimensional slab

Is performing only a relaxation calculation (calculation='relax') sufficient for geometrical optimization in conducting a density functional theory (DFT) study of ...
Joyal sunny's user avatar
5 votes
1 answer
74 views

Non-monotonic behaviour in calculation time with changing 'degauss' value of 'cold' smearing

"I conducted a convergence test for the degauss value in Quantum Espresso input with smearing = 'cold'. The results, ...
Joyal sunny's user avatar
1 vote
0 answers
68 views

Can I use the convergence test results of ecutwfc, ecutrho, and k points obtained from a 2x2 graphene supercell for a larger graphene supercell?

Recently, I conducted convergence tests (ecutwfc, ecutrho, and k points) for a 2x2 graphene supercell, yielding results of 120 Ry, 300 Ry, and 10x10x1 respectively. (Here, we considered convergence ...
Thejan Hasaranga's user avatar
5 votes
1 answer
75 views

How to determine energy convergence threshold and force convergence threshold in Quantum Espresso [closed]

In the computational investigation of $MoS_2$ monolayer for its catalytic activity in the hydrogen evolution reaction, how are parameters such as forc_conv_thr and <...
Joyal sunny's user avatar
6 votes
1 answer
531 views

Understanding algorithm of Quantum ESPRESSO from scratch

As someone new to this field, what are some effective strategies or resources I can utilize to study and understand the Quantum ESPRESSO algorithm from scratch?
Joyal sunny's user avatar
4 votes
0 answers
23 views

Exicuting Quantum espresso vc-relax/relax calculation crashes with an error message saying more bands than PWs

I wanted to perform a vc-relax calculation for the FeS2 lattice with 12 atoms. The error message reads as follows for every tasks from 1 to 12. ...
AKSHAY PRAKASH HEGDE's user avatar
3 votes
1 answer
83 views

At a particular K-point (Monkhorst Pack) grid, SCF calculation is not converging

During a convergence test of (MoS2 2x2x1) monolayer using Quantum ESPRESSO, I tried several K-point Monkhorst-Pack grids. According to my understanding, the calculation time and computational cost ...
Joyal sunny's user avatar
3 votes
0 answers
37 views

Energy corrections to be added in my DFT input of Quantum ESPRESSO for studying catalytic activity of MoS2 for hydrogen evolution reaction

While investigating 'catalytic activity of MoS2 (monolayer) in hydrogen evolution reaction', what are the energy corrections that I am supposed to add in the DFT input (using Quantum ESPRESSO) to get ...
Joyal sunny's user avatar
7 votes
1 answer
190 views

Convergence testing in DFT calculation

I have done convergence testing for MoS2 (2x2x1) monolayer structure in the following order: ecutwfc ecutrho k_points After setting these values, I would like to include vdW correction to the system ...
Joyal sunny's user avatar
3 votes
0 answers
44 views

convergence not achieved after 80 iterations [closed]

I am trying to run a scf calculations to obtain the band structure. However, in the output file, it is show that the convergence is not achieved after 80 iterations. ...
Roman Punk's user avatar
7 votes
1 answer
89 views

Have I missed something? "Aluminum is even simpler than Silicon: one atom per unit cell in a fcc lattic"?

In this tutorial page 17, it says: "Aluminum is even simpler than Silicon: one atom per unit cell in a fcc lattic". If it is FCC, then it should be the same as Silicon, two atoms per unit ...
an offer can't refuse's user avatar
3 votes
1 answer
72 views

Is there a minimum inter-defect distance when introducing point defects into a 2D structure, ensuring defects don't exhibit significant interactions?

I am currently conducting a DFT investigation into the magnetism of 2D materials by introducing defects into the structure. Is there a minimum distance I should maintain between two defects in ...
Thejan Hasaranga's user avatar
6 votes
0 answers
61 views

Why are some pseudopotentials not readable in Quantum Espresso?

I am using the pseudopotentials generated using "atomic" code by A. Dal Corso after downloading the pslibrary.0.3.1. ...
Misbah 's user avatar
  • 183
8 votes
1 answer
376 views

How to choose hybrid pseudopotentials in Quantum ESPRESSO?

I am trying to perform DFT calculations on lead halide perovskite system using Quantum Espresso However, I am confused in choosing the pseudopotentials. The hybrid pseudopotentials are recommended to ...
Misbah 's user avatar
  • 183
4 votes
1 answer
116 views

Convergence not completed in scf for bands

I want to calculate scf for bands calculation. Before I can proceed, I face an error of convergence: ...
Roman Punk's user avatar
3 votes
1 answer
73 views

How to generate Quantum ESPRESSO input file for a system containing amino acid residues and a metal ion?

I want to optimise a system containing few amino acid residues (residues in active site of an enzyme) with a metal ion, in order to show a proposed mechanism is correct for the enzyme inhibition. For ...
PriZarah's user avatar
  • 409
2 votes
0 answers
41 views

Error in Quantum Espresso: cannot read atomic specie from: ATOMIC_POSITIONS {crystal} [closed]

Can you kindly help me understand the following type of error I get while calculating scf for bands? ...
Roman Punk's user avatar
4 votes
1 answer
167 views

Density of states does not scale properly with supercell

I am performing some DFT calculations of monolayer hexagonal boron nitride in Quantum ESPRESSO. I have been trying to calculate the density of states of a 7 x 7 supercell of h-BN, but the resulting ...
TheSimulator's user avatar
2 votes
2 answers
94 views

Does any one know about Quantum Espresso and Burai?

Can some one please help me in installing Quantum Espresso? Is the software available for Windows or it only for Linux? And I read that Burai is GUI for Quantum Espresso, is it?
PriZarah's user avatar
  • 409
3 votes
0 answers
54 views

BoltzTraP : getting the error 'segmentation fault'

I am doing some calculations with Quantum Espresso and wanted to calculate the electronic conductivity of my 2D nanosheet using BoltzTrap. After the successful creation of the BoltzTraP.def and the ...
Youssef Chlikhy's user avatar
3 votes
0 answers
43 views

How to calculate band gap alignment for different layers used in double perovskite solar cell?

I want to compare the electronic bands (VBM and CBM) of a double perovskite material with other layer using like transports both holes and electrons .I tried to calculate them, but the values I ...
KAMAL ASSIOUAN's user avatar
3 votes
0 answers
9 views

How to build input files to obtain vibrational and thermodynamic measurements using Quntum Espresso?

I'm working with a SiPOCa structure and I've already done the SCF, NSCF, DOS, BANDS, CHARGE DENSITY, FTIR and RAMAN calculations. Now I would like to calculate the vibrational and thermodynamic ...
Caroline Santos 's user avatar
2 votes
0 answers
14 views

Error in the PH file for RAMAN and FTIR calculation

I am doing the Raman and FTIR calculations using quantum espresso, I ran the following codes ...
Caroline Santos 's user avatar
4 votes
0 answers
27 views

Issues converging ESM_RISM in QE for a lithium slab

I am new to QE and particularly to ESM-RISM. I have read the de facto paper by S. Nishihara and M. Otani, Phys. Rev. B 96, 115429 (2017), as well as reviewed the pw.x documentation. The calculation ...
BDAyers's user avatar
  • 41
4 votes
0 answers
42 views

vc-relax calculation not converging with some pseudopotentials

I am new to Quantum ESPRESSO and it's my first calculations with $\mathrm{CsPbBr}_3$ perovskite structure. I am trying to perform vc-relax calculations. The ...
Misbah 's user avatar
  • 183
4 votes
1 answer
57 views

Is it neccessary to apply dipole corrections in TMD bilayers?

I am at the beginning of my PhD and I just learned about the dipole correction in ab-initio calculations. I have seen that it is used mainly when an electric field is applied to a system. But I have ...
Miguel Morales Cocera's user avatar
3 votes
0 answers
20 views

How to construct the input files to obtain the structural measurements using Quntum Espresso?

I'm working with a SiPOCa structure and I've already done the SCF, NSCF, DOS, BANDS, CHARGE DENSITY, FTIR and RAMAN calculations. Now I would like to calculate the structural measurements of this ...
Caroline Santos 's user avatar
4 votes
1 answer
215 views

Is there a difference between `space_group` and `ibrav` in terms of Quantum espresso performance?

I am trying to understand the use of space_group in Quantum Espresso. I note that the keyword can be used with and without ibrav....
Wychh's user avatar
  • 2,157
7 votes
1 answer
333 views

How to find the band gap energy value in Quantum ESPRESSO?

Does anyone know in which of the DOS output files I can find the band gap energy value of my material? I'm using Quantum ESPRESSO.
Caroline Santos 's user avatar
4 votes
1 answer
40 views

Simple Quantum Espresso-Phonon

I am completely new to material modelling. I am trying to calculate phonon frequency at X point for Aluminium fcc. I picked an fcc lattice and displaced the atoms at x=0 by (+0.1) and those in x=0.5 ...
PyronGr's user avatar
  • 41
4 votes
1 answer
85 views

How to restart calculation in Quantum ESPRESSO?

I was performing a vc-relax calculation in Quantum ESPRESSO. I have 18 SCF cycles that have been already completed, but my PC just shuts up because of an energy blackout. Is there any form to restart ...
Juan Pablo Quevedo Hernandez's user avatar
3 votes
0 answers
62 views

How to use space_group for Quantum Espresso

I have a structure created in pymatgen with the following properties: ...
Wychh's user avatar
  • 2,157
5 votes
1 answer
129 views

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
  • 2,157
3 votes
0 answers
92 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
  • 101
4 votes
2 answers
92 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
  • 2,129
4 votes
1 answer
372 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
  • 101

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