Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
271
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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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1
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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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2
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0
answers
22
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What is the importance of Magnetization parameters in Quantum ESPRESSO?
People I was making some calculations in QE and one of them failed. In the CRASH file said, "starting_magnetization needs to be set". It is the first time that occurs. When I went to BURAI, ...
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5
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1
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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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0
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27
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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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3
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0
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45
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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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3
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0
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43
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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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3
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0
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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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3
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1
answer
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How to calculate the lattice parameter of a supercell using Phonopy? (For Quantum ESPRESSO)
I found in the internet a method to generate a supercell from the input file using Phonopy code. And I have a question if someone can clarify my doubts please. The method is as following:
We make an ...
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4
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0
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What's the appropriate method to create a supercell for Quantum ESPRESSO?
I created a CIF file using the experimental parameters of my material then I used it to create my input file of the unit cell using Cif2Cell. After that I relaxed the structure using 'vc-relax'.
If I ...
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How to calculate spin density in Quantum ESPRESSO?
I would like to ask how to calculate spin density like shown in Fig 2(f) in this paper using Quantum ESPRESSO? A simple tutorial/example will be appreciated.
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Why do we not get DOS by summing over all the PDOS?
If we sum over all the PDOS (Projected/Partial Density of States), will we have the total DOS or simply the DOS? This was not the case in my DOS and PDOS results for a simple Al atom. I am wondering ...
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1
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How to calculate lattice parameter?
After 'vc-relax' calculation I got the cell parameters in the picture bellow. I want to mention that my ibrav=1.
I think the optimized lattice parameter in this case is A=11.44879234*1.006676454 .But ...
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7
votes
1
answer
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Query on using the exchange-correlation functional GGA or LDA approximation in Quantum ESPRESSO for electronic and magnetic property calculations?
I hope this question finds you well. I am reaching out to seek your advice on using the exchange-correlation functional 'GGA' or 'LDA'approximation calculation in Quantum ESSPRESSO for Calculation of ...
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5
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2
answers
907
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How to increase the number of CPUs in my computer?
I'm running my calculations using Quantum ESPRESSO on a 10th generation i7 computer (Dell) with Ubuntu.
When I run any calculation using the command ...
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4
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0
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28
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How to implement Ueff=U−J in a Quantum ESPRESSO input file?
I want to implement Ueff=U−J in a Quantum ESPRESSO input file, but I don't know how to do that.
I found the following on the internet:
...
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0
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1
answer
53
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Ferro and Antiferro magnetic
The number of all the spin up and spin down atoms must be equal in the antiferromagnetic configuration? If I have a structure including 9 atoms what should I do?
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6
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1
answer
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Confusion regarding specifying a k-point path for phonon dispersions/bandstructure plots
I have been trying to obtain a plot of the phonon dispersion of a BCC metal using Quantum Espresso. In the literature it seems that a commonly reported path is ...
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3
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0
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Do I have to repeat my previous calculations after increasing 'diago_david_ndir' in the input file of the bandstructure calculations?
After doing the convergence test, 'vc-relax' and 'scf' calculations for my material using Quantum ESPRESSO everything went well. But when I wanted to do a 'bands' calculation for bandstructure I got ...
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4
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0
answers
61
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How to plot the formation energy versus Fermi level?
I want to dope my material by substitution, and I'm using Quantum Espresso. In previous works I found that they calculate the formation energy then plot a diagrams as the picture bellow. Normally the ...
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1
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0
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Are the cell parameters found after doing a 'vc-relax' calculation the ones used to calculate the material properties?
I created a CIF file using the experimental data from literature . After doing a 'vc-relax' calculation do I have to change the lattice parameter, CELL_PARAMETERS and ATOMIC_POSITIONS in my input file,...
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4
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0
answers
56
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Electron-phonon coupling plotted as function of phonon bands
I'm looking to superimpose electron phonon coupling (EPC) constants per phonon band per k-point as is done in Figures 6c and 6d in this paper, essentially a "fat band" plot where the ...
user4763
3
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1
answer
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Do I have to use Rwp, RI, Rf and atomic displacement parameter B to create a CIF file?
I want to create the CIF file of CuI using VESTA software.I used the following parameters to create my CIF : space group, lattice parameter, the angles (alpha, beta and gamma), atomic positions of Cu ...
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5
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0
answers
68
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Which crystal structure I have to choose for DFT calculations?
I want to study the properties of NiO as a hole transporting material adapted for perovskite solar cells using Quantum ESPRESSO.
From Materials Project website, I saw that NiO can exist in different ...
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3
votes
1
answer
54
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How to Model Antiferromagnetic NiO p-type semiconductor?
I'm a beginner in DFT and I want to study the properties of NiO and doped-NiO materials using Quantum ESPRESSO.I found in the internet that I should introduce the spin magnetization in the Input file (...
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3
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0
answers
61
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Why is my post-processing calculation using Quantum ESPRESSO not complete after 9 hours?
I'm working on an i7 laptop with the parallel version of Quantum ESPRESSO (8 processors are running). I ran a post-processing calculation by ...
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1
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1
answer
31
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Choose energy cutoff of surface + molecule (Quantum ESPRESSO)
The final system to model is an interface made of 2 surfaces of 12 fcc-Pt atoms each, with a NH3 molecule in between. I'm using ultra-soft pseudopotentials. If I take the energy cutoff (ecutwfc) that ...
2
votes
1
answer
46
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Invalid MIT-MAGIC-COOKIE-1 keyNote when working with mpirun
After installing QUANTUM ESPRESSO on a i7-laptop I tried to do a scf calculation to see if the QUANTUM ESPRESSO works. I got an output, and the results seems to be OK. However, there is an error that ...
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4
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1
answer
145
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Why does BURAI give the correct output file but wrong graph?
Edit3: HemanthHaridas' answer explained why BURAI gave me the result. However, when I opened the same output file using XCrySDen, I got a completely different result (the correct one). So, even though ...
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2
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0
answers
31
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Excited state frequency for periodic systems
Is there any way to calculate the excited state frequencies of a period system using DFT?
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1
vote
1
answer
68
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Error in input file for pw.x in atomic species QE
I am new to quantum espresso, when I try to run the following input file for pw.x:
...
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2
votes
1
answer
181
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How to generate k-point grid using Quantum ESPRESSO?
I am doing an exercise to calculate silicon crystal mobility using quantum ESPRESSO.
I'm in a step where i should do a non self-consistent calculation on a 6x6x6 uniform and Γ-centered k-point grid ...
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1
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0
answers
43
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What are the appropriate lattice constant , pseudopotential and atomic positions for BCC Na with 0 kbar pressure? (for Quantum ESPRESSO)
BCC Na is the most stable structure of Na, and the most stable structure gives the pressure around 0 kbar.
But a paper named "Structure stability in the simple element sodium under pressure" ...
2
votes
0
answers
40
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Could you please share a step by step to generate semicore pseudopotential? (for QUANTUM ESPRESSO)
could you please share a handy way (some concise and explicit step by step procedures) to generate semicore pseudopotentials - for novice learners?
This question, how to generate semicore ...
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3
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0
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83
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Calculate DOS with Quantum Espresso and ASE
I am unable to do a Quantum Espresso "nscf" calculation using ASE. I have created a "mwe" to show the problem, followed by the output. I will be grateful if someone helps me solve ...
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2
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0
answers
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Quantum Espresso: Select number of valence electrons
I want to calculate the transition levels of charged defect using Quantum Espresso, I want to know if there's something analogous to NELECT and NUPDOWN in QE like in VASP?
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2
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1
answer
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I'm considering to take an introduction course with textbook "Materials Science and Engineering: An Introduction", as a beginner QE user. Is it okay?
People, I am a beginner in material modeling (I am studing solid state in Quantum ESPRESSO) and I am having a lot of difficulty with basic terms like "k-points", "Miller Indices", &...
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votes
2
answers
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Why does Quantum ESPRESSO need 13TB of RAM for a (3x3x3)nm supercell?
I made a 3nm×3nm×3nm supercell mesh of pbs atoms which contains about 2000 atoms and QE gave me a 13256 GB requirement of RAM. What am I doing wrong? Many people have already done this calculation, ...
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0
answers
32
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How to perform Bader charge analysis in QUANTUM ESPRESSO?
Suppose I have a test calculation, for two atoms in an unit cell. I have the charge density files in 1D and 3D, calculated using pseudopotential approach. How can I do the Bader analysis with QUANTUM ...
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2
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28
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Quantum Espresso log shows no iterations
I'm using Burai, the gui version of Quantum Espresso to carry out SCF calculations for a material. I followed the excellent tutorial series from here which carries out the calculations on the silicon ...
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3
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1
answer
220
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ERROR: Quantum ESPRESSO compiling under Intel oneAPI
I tried to compile Quantum ESPRESSO using the Intel compilers and the MKL libraries. But it went sideways with an error as follows,
What I did was as follows,
Started with a fresh Ubuntu distro in ...
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2
votes
1
answer
113
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How to perform calc to ecutwfc and ecutrho in Quantum ESPRESSO
People I am using a script to calculate the best ecutwfc value for my system, however, what should be the value for ecutrho? My script should test different values for ecutrho too or I do not need to ...
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6
votes
2
answers
334
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Files for molecules to Quantum ESPRESSO
where can I find a file for molecules e.g: H2
For solids, I am using AMCSD (American Mineralogist Crystal Structure Database), but where can I find molecule files?
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0
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How to calculate the number of interstital electrons from Quantum Espresso charge density outputs?
I have calculated the charge densities (in 1D, 2D and 3D formats) with the help of Quantum Espresso DFT.
The system (/material) is simple, two atoms in an unit cell.
However, I want to determine the ...
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5
votes
1
answer
103
views
What does "The calculation has reached convergence" mean in Quantum ESPRESSO?
I am a beginner in QE and I have a question. During I was reading about Output file, I saw a part where have it:
"The calculation goes on step by step until convergence is reached. Then we show ...
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5
votes
1
answer
278
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Adsorption calcs using Quantum ESPRESSO
I already built a copper surface using BURAI and I used an SCF calculation to find the total energy of this surface. Now, what is the next step to finding the adsorption energy of one H2 molecule on ...
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3
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0
answers
365
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PDOS calculation with Quantum Espresso (need help for further analysis)
I have two silicon in an unit cell, for a test calculation. Each silicon as 12 electrons in the pseudopotential (1s is frozen). I have done the partial density of states (PDOS) calculation using DFT ...
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3
votes
0
answers
50
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Calculation of quantum capacitance for materials using Quantum Espresso
I wish to run DFT calculations on Quantum Espresso for the calculation of quantum capacitance. I have gone through literature, specifically, "Graphitic carbon nitride decorated with FeNi3 ...
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3
votes
1
answer
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What is the artifact of the Pt valence density referred to in example04 of the Environ module?
I am trying to model a metal oxide system with an adsorbate in Quantum Espresso with the Environ module. For this, I am following an example from the module itself, example04 which
shows how to use ...
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