Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
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Quantum ESPRESSO vs AMS
Both Quantum ESPRESSO and AMS (Amsterdam Modeling Suite) can be used to perform simulations of the materials and their properties. What are the differences between AMS and Quantum ESPRESSO? Is it ...
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how to calculate Energy barrier ΔE in quantum espresso?
how to calculate Energy barrier ΔE along the Li migration path in QUANTUM ESPRESSO
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Error in routine dos (1): reading dos namelist?
After the calculation of scf I ran a calculation DOS, but it gives an error as follows
(I want to calculate the DOS with a hybrid potential)
Input file for scf
...
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how I can consider Van der wals interactions between two materials in Quantum espresso?
I hope you're well
I'm working on a hybrid system ( with two different materials). Could you tell me how I can take into consideration the van derr wals interaction between them.
(I'm using Quantum ...
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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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cif2cell command error
I am having the following error while converting the cif file into an input file in Quantum espresso.
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How to calculate DOS and band structure using hybrid functional in Quantum Espresso?
After I run an SCF calculation with PBE0, I want to use calculation= 'nscf'/ (‘bands’) with PBE0, but this message occurs:
...
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Please I want to some one who make slab surface to calculate thin layer. I am using quantum espresso
I want to know how to calculate the band structure and Dos of a thin layer of iron selenide in quantum espresso. How I can fix the input file? Is it different from Bulk matter or the same? Which ...
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I didn't find the results of my calculations using an HPC for Quantum ESPRESSO?
I submitted 2 jobs for the first time in a HPC to test it. it's a very light scf calculation that takes almost 5 minutes or less in my desktop. But it's been almost 1 hour that I submitted the job in ...
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MPI error in Quantum Espresso during optimization of particularly large molecules
I have been recently trying to optimize a particularly large system Mo2C in QE using the pw.x executable and encountering the following MPI errors:
...
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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 ...
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How to get the directives of a slurm for my Quantum ESPRESSO calculations?
Context
I saw some examples of SLURM scripts on the internet like the one below:
...
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How to restart an interrupted Quantum ESPRESSO calculation?
I was doing a vc-relax calculation and after 1 day the calculation suddenly stopped. Is there a way to restart it from previous interrupted calculation of do I have to restart from the beginning?
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Modelling 2D semiconductor heterostructures including one magnetic layer with QE
I want to compute the electronic structure of a heterostructure composed of two 2D monolayers. I am stacking a TMD monolayer on top of a magnetic 2D monolayer. Both of them are semiconductors.
Do I ...
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Use Atomic Simulation Environment to set DFT+U parameters with Quantum Espresso
I wish to set the DFT+U parameters (ideally with the Liechtenstein’s formulation) using ASE and the Quantum Espresso calculator. I have seen that the format for QE has been updated to give the Hubbard ...
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Can you calculate fat ("projected") phonon dispersion bands with Quantum Espresso?
I would like to calculate the fat phonon bands for a chosen material (for simplicity, suppose GaAs), similarily as in Fig. 3 of reference [1]:
This is effectively the analogue of projected band ...
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Does loging out from the server stop my Quantum ESPRESSO calculations?
I'm doing simulation with Quantum ESPRESSO, and it's my first time to run it on a server using ssh. I ran some calculations yesterday then I logout using the command ...
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What is the correct method to calculate ELF?
I am trying to calculate the electron localization function (ELF) using Quantum ESPRESSO.
However, I realize that it is not possible to correctly calculate it with either the Ultrasoft or the PAW ...
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Running out of RAM memory in relax calculation using Quantum Espresso [closed]
I am doing a relax calculations of a 160 gold atom cubic cell using 126GB of RAM space on one node using quantum espresso. but the calculations fails with out-of-memory error.
I have tried using ...
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If total energies differ across different software, how do I decide which software to use?
I posted a question previously about why I got different total energy values when I ran a DFT calculation with quantum espresso compared to VASP (link to the question).
From what I understood from the ...
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Norm conserving LDA fully relativistic pseudopotential in quantum espresso
For my calculation, I need fully relativistic LDA Norm conserving pseudopotential. I have searched for this in the existing library like PseudoDojo, SSSP, SG15, PSLibrary etc., but failed. However, I ...
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What is the best way to compute the DFT total energy and atomic forces for given atomic positions?
I am new to DFT calculation and I want to compute DFT total energy and atomic forces of an atomic configuration, given the atomic positions and lattice vectors.
I have an extended xyz with DFT energy ...
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Eigenvalues of Hubbard occupancy matrix
I am studying Hematite (Fe2O3) Antiferromagnetic configuration using QE 7.0 (EDIT: compiled and tried 7.1) at the PBE+U level (U = 4.5).
I obtained an excellent agreement with experimental data on ...
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Electric field in QE calculation
I want to apply an electric field pointing in z-direction to a two-dimensional crystal residing in the xy-plane using Quantum Espresso. So far I noticed that there are two distinct ways to do so ...
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Partial atomic charge from lodwin charge - quantum espresso
Looking to calculate partial atomic charges for a GCMC calculation. I have relaxed a structure with QE. Projwfc.x gives Lodwin charge of a Ni(II) atom as;
...
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Simulated STM Image with Quantum-ESPRESSO's pp.x
Context: I am an undergraduate "self-taught" noob when it comes to QE. (I've just been using online resources and textbooks thus far.) There are no QE or DFT experts at my university (I have ...
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Why my values of dielectric function don't match litterature (For Yambo with Quantum ESPRESSO)?
I try to reproduce the dielectric function as the picture bellow using Yambo code but the values that I have found in y-axis are so much bigger [-1000,1500] compared to literature. I generated the scf ...
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How to plot the dielectric function calculated with Yambo?
I want to calculate the optical properties using Yambo.
I used Quantum ESPRESSO 7.0 with Yambo 5.1.0, but I'm facing an issue. When I generate the dielectric function (o.eps_q1_ip) for example the o....
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What is the ibrav value of a rhombohedral structure?
I have a rhombohedral structure
The SYSTEM and CELL_PARAMETERS blocks looks like this:
&SYSTEM
ibrav = 0
A = 6.058435171
...
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Can you calculate Hubbard U parameter for unit cell and then use it value for supercell/slab?
I'm calculating the vacancy formation energy of a 3x3x2 supercell of cerium oxide and need to include a Hubbard parameter for the Ce 4f state. However, computing this parameter separately for the ...
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Quantum Espresso magnetization per site
Context
I am doing a SCF calculation on Ni-DOBDC (metal-organic framework). I expect the Ni centres to be d8 high spin, so two unpaired electrons. The metal centres are ferromagnetic within a 1D chain ...
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How can I predict the time of a simulation using Quantum ESPRESSO?
I performed a vc-relax calculation with hybrid functional on a 2 atoms material using the command ...
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What's the meaning of a Hubbard term determined by repeated investigation?
In the paper bellow they used GGA+U to investigate the structural, electronic and
optical properties of Ag- and Cu-doped ZnO.
https://www.emerald.com/insight/content/doi/10.1108/MI-05-2022-0088/full/...
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No way to make Quantum Espresso understand variables created by a user inside an input file?
Let's suppose that I prepare an input file, writing certain parameters defining some molecular structure into to run in Quantum Espresso. For simplicity and convenience I have decided to create an ...
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Would it be appropriate to use a Van der Waals-DFT approximation in Quantum ESPRESSO to study the properties of my material (p-type semiconductor)?
I want to study the structural, optical, electronic and transport properties of my material that contains Cu atoms using Quantum ESPRESSO. I tried so many approximations but every time I face an issue ...
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Quantum ESPRESSO installation
People, can someone please help me how to solve this problem with QE 7.0 installation:
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What is the difference between relax and multiple scf calculation in Quantum ESPRESSO?
Relaxation calculation gives us the ionic position of the relaxed structure. Now instead of doing a relaxation calculation, if I do fixed point self-consistent field (scf) calculation for varying ...
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Why does my zincblende structure not look cubic?
The structure of my material is zincblende. So normally the structure is cubic. However, when I open the primitive cell with xcrysden it dosen't look 100% cubic. It's a little bit inclined. Also when ...
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Why do I get very intense picks when I use PBE0 with NC PP?
I used PBE0 to get projected density of states using norm-conserving pseudopotentials with Quantum ESPRESSO. I found very intense picks (scf -> projwfc ) compared to the ones that I found using ...
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How to determine high-symmetry points in case of PBE0 using Quantum ESPRESSO?
Normally when we use PBE-GGA as an approximation we can determine the high symmetry points in x coordinate from the output file of bands.x calculation . But in the ...
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DFT calculations [duplicate]
What is the best way to learn DFT (Density Functional Theory) for beginners?
I want to learn DFT (both simulation and theory). I am a beginners in this field. What is the best way to learn it?
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What's the meaning of k-points with weight zero?
In a post from the Quantum Espresso mailing list, a user suggests adding k-points with weight zero to an SCF calculation as a workaround to allow bandstructure to be computed using a hybrid functional....
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Extracting band structure data using Boltztrap for Quantum ESPRESSO
I used PBE0 in my calculations using Quantum ESPRESSO . I have ran a scf calculation then I used Boltztrap by running the command btp2 -vv interpolate -m 3 ./ then <...
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How can I transform my unit cell positions to cartesian coordinates?
I have a structure with the parameters bellow:
...
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How to model an isolated molecule with Quantum ESPRESSO?
I am trying to model isolated structures such as quantum dots or molecules in Quantum ESPRESSO (QE).
QE uses 3D periodic boundary conditions (PBC) by default. That's why in order to reduce any ...
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How to add the scissor operator in Quantum ESPRESSO input?
I want to calculate the optical, transport and electronic properties of my material. GGA underestimate the bandgap.
I tried GGA+U but the bandgap is still underestimated and also when I tried to use ...
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Calculation of Carbon Quantum Dots using Quantum ESPRESSO
I have build a carbon quantum dots model based on this paper. The model looks like this.
I have calculated the density of states of the system, but does not get a desired plot as written on the paper,...
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How to calculate the formation energy of a defect using the unit cell?
I want to dope CuI conventional unit cell using Quantum ESPRESSO.
In previous papers they used different formulas of defect formation energies,and they use supercell. So I'm confused.
What's the ...
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Issue with getting pw_bands output file for ws2
After running the input pw_bands.in file execution is not stopping even after 10hrs , and the output is not updating anything further after 1 min of the output.
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Quantum ESPRESSO won't work in ASE
I am trying to use Quantum ESPRESSO in ASE, but I keep getting the following error. When I run pw.x directly from the terminal, it works, so Quantum ESPRESSO ...
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