Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
389
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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 ...
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2
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Optical proprieties with Quantum espresso
I am a beginner in Quantum Espresso, and I want to calculate optical properties. When I calculate the dielectric functions, it gives me four output files. I don't know which files correspond to the ...
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How to calculate pressure effect in quantum espresso? [closed]
I want to calculate the electrical properties of cubic perovskite by varying the pressure.
For this can anyone tell me how to choose the parameters in the &cell section :
&CELL like
...
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0
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Types of pseudopotential for calculating optical properties?
What types of pseudopotential should I use for calculating optical properties in Quantum ESPRESSO?
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1
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Question regarding q2r in QuantumEspresso Phonon Calculation
Let's suppose I've already run an scf calculation for an input file. Now I can read the wave functions and with ph.x I can get the dynamical matrices. I'll get as many files as the number of q-points ...
3
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1
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How to work with unknown compound in quantum espresso?
I have some confusion. Can you please help me?
There are some cubic perovskite structure whose CIF file are not included in material project website. For this type of materials how can i perform ...
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2
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32
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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 ...
4
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1
answer
118
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Which lattice parameter should be used, the one obtained by vc-relax or the optimized value acquired through the Birch-Murnaghen equation?
To determine the lattice parameter of a material, I did a VC-RELAX calculation using Quantum ESPRESSO, and I also applied the Birch-Murnaghen equation to obtain the optimized lattice parameter. ...
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How to choose k points, accoriding to minimum energy or minimum change in energy? [duplicate]
I have converged k points and i have found curve like this, which k points should i use? 121212 or 333
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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:
...
9
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What factors could cause a calculation to run successfully on a laptop but encounter issues on an HPC system?
I am performing an SCF Quantum ESPRESSO calculation on an HPC system, but it is taking significantly longer than usual. When I inspect the output file, I notice that it is stuck at a specific line, ...
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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 ...
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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 "...
3
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Noob Question: How can I write bulk, monolayer and bilayer structure in input file for visualizing it
I'm getting my bachelor degree in physics and in my structure of matter course we never talked about bulk, monolayer and so on. I can understand Bravais lattice , reciprocal lattice and so on but I'm ...
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Vc-Relax never stops
I'm a newbye in DFT calculations and it's my first time I use vc-relax. I have to find optimal cell parameters for mono-layer $MoS_2$ and that's my code :
...
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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 ...
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Problem with k-points with pw2wannier
I am calculating the band structure using HSE06 using wannier method. I have manage to perform the scf calculations and first processing of wannier.x to generate the .nnk file. but when I run the ...
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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....
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How to get the crystal/ligand field splitting of d orbital of Fe complex using Quantum Espresso
So I am working with Quantum Espresso (6.5) and we have built a few square planar Fe complexes (to be specific $\ce{Fe(NH_2)_2(OH)_2}$ cis and trans), and we ran scf (self consistent calculation) and ...
4
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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 ...
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missing bands.x in Quantum Espresso
I am running through a QE tutorial with silicon. The first half is using mostly pw.x and everything was working great. However when I started the part on band-structure I ran into this
...
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4
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How to choose the value of nbnd in Quantum ESPRESSO?
How to choose the value of nbnd in quantum espresso
and what is the difference between occupations = "fixed" and <...
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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 ...
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What are some pros/cons of Quantum ESPRESSO and FLEUR?
I want to know the pros/cons of plane wave (PW) pseudopotential (PP) based DFT codes and all-electron full-potential linearised augmented-plane wave (FLAPW) DFT codes. In the title, I mentioned ...
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How to get band structure of isolated Fe atom in Quantum ESPRESSO?
So I used quantum espresso to do bands calculation of an isolated Fe atom in a cell of 20 x 20 x 20 angstroms. I was expecting to see the 5 degenerate d orbitals but I didn't really get a proper ...
3
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1
answer
359
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Why the relaxation of my material in Quantum ESPRESSO wasn't achieved?
I did a vc-relax calculation using HSE by Quantum ESPRESSO and after 22h time WALL the job was complete and JOB DONE was mentionned in the end of the output file ...
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132
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Is there any effect on the physical properties when the size of the system increases in DFT?
I am using Quantum ESPRESSO to do some DFT calculations. I want to know if the optoelectronic properties obtained by a unit cell would remain the same when the properties are obtained by using a ...
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3
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Quantum ESPRESSO vs AMS [closed]
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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68
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How to calculate energy barrier ΔE in Quantum Espresso? [closed]
How do I calculate the energy barrier ΔE along the Li migration path in QUANTUM ESPRESSO?
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505
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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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0
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How I can consider Van der Waals interactions between two materials in Quantum ESPRESSO?
I'm working on a hybrid system (with two different materials). Could you tell me how I can take into consideration the Van der Waals interaction between them?
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63
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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.
[
4
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1
answer
115
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cif2cell command error
I am having the following error while converting the CIF file of a hypothetical crystal into an input file for Quantum espresso.
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1
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522
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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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How may I make a slab surface to calculate a thin layer with 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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1
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Why are my HPC calculations not running in SLURM?
Question
I submitted 2 jobs for the first time in a HPC to test it. It's a very light calculation that takes almost 5 minutes or less in my desktop. But it has been almost 1 hour since I submitted the ...
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1
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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? [closed]
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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2
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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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4
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1
answer
533
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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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1
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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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1
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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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4
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2
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326
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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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0
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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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2
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0
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128
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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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1
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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 ...
5
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1
answer
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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 [closed]
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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