Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
571
questions
2
votes
0
answers
42
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 ...
5
votes
1
answer
186
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 ...
- 453
5
votes
0
answers
37
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.
- 453
4
votes
0
answers
194
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, ...
- 1,007
4
votes
0
answers
31
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:
...
2
votes
0
answers
83
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) ...
- 344
5
votes
1
answer
70
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 ...
- 835
2
votes
0
answers
43
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 ...
- 21
4
votes
2
answers
135
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:
...
- 121
2
votes
0
answers
42
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-...
- 453
3
votes
1
answer
85
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 ...
- 453
4
votes
0
answers
82
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.
- 101
3
votes
0
answers
46
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. ...
- 293
5
votes
0
answers
54
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 ...
- 407
1
vote
0
answers
52
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-...
- 407
4
votes
1
answer
39
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 ...
- 835
2
votes
0
answers
68
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, ...
- 2,209
4
votes
1
answer
102
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 ...
- 835
2
votes
0
answers
35
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" ...
- 407
2
votes
0
answers
43
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 ...
- 835
3
votes
0
answers
19
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 ...
- 131
5
votes
2
answers
111
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, ...
- 191
4
votes
0
answers
41
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 ...
- 333
3
votes
0
answers
24
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
- 835
2
votes
0
answers
56
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. ...
- 293
2
votes
0
answers
54
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 ...
- 21
6
votes
1
answer
127
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 ...
- 61
2
votes
0
answers
46
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 ...
- 835
5
votes
0
answers
82
views
Error in NEB calculation
I am getting an error when trying to perform an NEB calculation:
Error in routine card_atomic_positions (2): two occurrences
I tested a simple calculation before ...
- 191
4
votes
0
answers
29
views
Can temperature dependent phonon dispersion be solved by EPW package of Quantum Espresso?
Yesterday, I posted a question (How to plot temperature dependent Phonon dispersion using Quantum Espresso?) related to temperature dependency of phonon dispersion. Would it be possible to solve this ...
- 835
4
votes
1
answer
188
views
Negative phonon calculation
Hi everyone I'm here again to ask you if you know what I can modify to improve my phonon calculation of rutile
I think my issues are rooted in not-so-good cell optimizations, I optimize my starting ...
- 407
4
votes
0
answers
61
views
How to plot temperature dependent Phonon dispersion using Quantum Espresso?
Would someone please suggest me how can I plot temperature dependent phonon dispersion using Quantum Espresso? The paper (10.48550/arXiv.2211.15571) plotted phonon dispersion at different temperatures ...
- 835
4
votes
0
answers
40
views
Can I run q2r.x in Gamma point only?
I wanted to try to calculate force constant using q2r.x (for GaAs). To do that I ran pw.x and then ph.x. These packages ran successfully. But when I ran q2r.x, this job is not finished (23 hr, still ...
- 835
6
votes
1
answer
297
views
File extension difference of 'charge-density' file created by remote servers and personal computers
Recently, I ran an SCF calculation on a remote server, expecting to run an NSCF calculation afterward. So far, all the SCF calculations I have run on my personal computer have produced a 'charge-...
- 681
3
votes
0
answers
164
views
Quantum Espresso - Obtaining Negative Phonon Frequencies
I am new to using Quantum Espresso, I am trying to obtain the phonon dispersion for monolayer InSe. I have previously obtained the band structure with no issues. However, when I move to calculate ...
- 61
1
vote
1
answer
64
views
Which occupation and potential should I prefer during the input preparation for Semiconductors (Quantum Espresso)?
I am trying to calculate second order force constants for GaAs (preparing input file for ShengBTE). I successfully ran pw.x, but after that when I ran ph.x, I got the following error.
...
- 835
3
votes
1
answer
107
views
3
votes
0
answers
89
views
How to calculate Zero Point Energy of an adsorbed molecule on a surface with quantum espresso?
I want to calculate zero point energy of a molecule that is adsorbed to a surface (by fixing the surface) with help of quantum espresso? I want a detailed explanation. I am not asking about the modes ...
- 31
3
votes
0
answers
172
views
Geometry Optimization and Symmetry (Quantum ESPRESSO)
Before asking anything, I'd like to clarify that I'm an almost a beginner in using Quantum ESPRESSO, so my question may be trivial for an advanced user.
I'd like to perform a vc-relax calculation on a ...
- 407
1
vote
0
answers
31
views
How to efficiently calculate Hubbard parameters using hp.x for isolated dopant?
Background
I know how to use hp.x in case of undoped periodic system. We take a small unit cell, apply some initial guess values to obtain the ground state (pw.x), and then run the hp.x on top of it ...
4
votes
0
answers
37
views
Consequences of starting a new relaxation calculation from the final coordinates of an interrupted run
In order to address oscillating total force during an ongoing relaxation calculation in Quantum ESPRESSO, I've found it effective to interrupt the current run and commence a new relaxation calculation ...
- 794
4
votes
0
answers
74
views
Optical properties (temperature dependent dielectric constant) calculation using AIMD/CPMD: Is it possible with Quantum ESPRESSO?
I am trying to find dielectric constant using the mentioned method (10.48550/arXiv.2211.15571). They implement AIMD in VASP. Actually, I am familier with Quantum Espresso (not VASP) and using QE, I ...
- 835
3
votes
1
answer
98
views
Why is the SCF calculation performed after VC-RELAX more energetically stable than the VC-RELAX calculation in QE
Recently, I performed a vc-relax calculation in QE. After vc-relax, I performed an scf calculation, including all the optimized parameters from the vc-relax output file (cell parameters, atomic ...
- 681
3
votes
0
answers
87
views
Is there any tool/website available by which I can generate VASP input files?
I am familiar with QE input files, but totally new in VASP. I know by using the quantum espresso input generator(https://www.materialscloud.org/work/tools/qeinputgenerator), we can use CIF file
to get ...
- 835
4
votes
1
answer
66
views
Why do certain atoms remain fixed during relaxation?
I am running PBE defect calculations on InAs in Quantum Espresso. Whenever I run relax, the first 8 atoms stay fixed in place, while the rest displace by some amount. For example,
...
- 91
5
votes
2
answers
408
views
How to make Quantum espresso input file from Vesta?
here is the CIF file of CaCO3 (http://www.crystallography.net/cod/1010962.html). I have opened it using Vesta and get the following data:
...
- 835
6
votes
1
answer
224
views
What's the temperature of the output electronic properties get from Quantum Espresso/VASP, even if we use 298 K cell info (atom position) as an input?
Normally to prepare input file (structure of materials) for Quantum Espresso/VASP, I searched the corresponding CIF file from this website (http://www.crystallography.net/cod/result.php), after that I ...
- 835
2
votes
0
answers
25
views
Investigation of ferro, ferri, antiferro, para and dia magnetism using QE
Can Quantum ESPRESSO be used to investigate ferromagnetism, ferrimagnetism, antiferromagnetism, diamagnetism, and paramagnetism? If so, could you please elaborate on how these types of magnetism are ...
- 681
3
votes
0
answers
23
views
Result of FTIR and RAMAN calculations for SiPOCa structure
Using Quantum Espresso models this structure with the following input files. However, the ph.x IR column always shows zero. Does anyone know why this result?
ph.x input:
...
- 639
4
votes
1
answer
65
views
How to get 192 of CeO2 atoms coordinates using Vesta?
Here is the CIF file of CeO2 (http://www.crystallography.net/cod/1562989.html). One of the paper mentioned that they have used 192 CeO2 atoms constructed by 444 primitive cells. To generate the ...
- 835