Questions tagged [quantum-espresso]

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

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24 views

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
33 views

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 votes
1 answer
89 views

Why does BURAI give the correct output file but wrong graph?

I was following a youtube tutorial for finding the lattice constant of Si crystal: Project: 3.1 Si crystal constant and density | Quantum Espresso Tutorial 2019. The input file I used is the following:...
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1 vote
0 answers
26 views

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
45 views

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
84 views

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 vote
0 answers
41 views

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
36 views

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 ...
  • 553
2 votes
0 answers
36 views

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 votes
0 answers
39 views

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?
2 votes
0 answers
54 views

Should I study Introduction to material science? Study tips

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", &...
8 votes
2 answers
2k views

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, ...
1 vote
0 answers
20 views

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 ...
  • 553
2 votes
0 answers
26 views

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 ...
3 votes
1 answer
129 views

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 ...
2 votes
1 answer
71 views

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 ...
6 votes
2 answers
324 views

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?
5 votes
0 answers
51 views

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 ...
  • 553
5 votes
1 answer
95 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 ...
5 votes
1 answer
231 views

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 ...
3 votes
0 answers
225 views

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 ...
  • 553
3 votes
0 answers
43 views

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
52 views

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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1 vote
0 answers
22 views

How Can I Create a 2D Silicon Carbide Structure using VESTA

I'm just getting started with VESTA. SO I'm fairly new to it. Can anyone suggest me how to build a 2D structure of Silicon Carbide (SiC)? Or any documentation would also help. Thanks .
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3 votes
1 answer
64 views

Quantum transport in device (Transiesta code)

I want to understand how the current (or electron) is normally transported in a device like a graphene, under the Transiesta code. It is based on which principle: a gate is applied, or there is a ...
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3 votes
0 answers
54 views

Zig zag straight lines bands from Quantum Espresso calculations

During band structure calculations in Quantum espresso I found that the bands are coming in Linear form and not curvature. Why is this happening? Is there any explanation for this? Which parameters ...
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7 votes
2 answers
177 views

Details about ZPE and entropy of adsorbates

I want to compute the ZPE and entropic terms for my platinum slab covered by a bilayer of water (network). I have performed a phonon calculation on a 3x3 q-point grid (my unit cell is ~ 4 Å long) The ...
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2 votes
1 answer
96 views

Generate quantum espresso spin-polarized input using ASE

I am trying to create the espresso input for magnetic calculation, reading the data from a cif file. The ase code for the same is: ...
  • 143
2 votes
0 answers
78 views

Confusion in primitive, conventional and supercell crystal structure

I am doing the DFT calculations in Quantum ESPRESSO code. I have 2 different pwscf input file of the same crystal. I am confused which one is representing primitive, conventional and supercell ...
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2 votes
1 answer
67 views

Need help about how I can get/generate semicore pseudopotentials to be used in Quantum Espresso DFT?

I would like to know if I can get/generate semicore pseudopotentials (some core electrons are also considered along with valence electrons) to be used in Quantum Espresso DFT. Actually, it would be ...
  • 553
5 votes
1 answer
111 views

Bands shift in PyProcar and quantum espresso

Using the same inputs in here I re-implemented the band structure and projected density of state calculations using Quantum Espresso, then I used the same command: ...
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2 votes
0 answers
29 views

Is there any relation between electride and an electron localization function (ELF)?

I would like to know if there is any correlation between the ELF values with materials in the electronic phase, versus with the electride phase?
  • 553
5 votes
1 answer
156 views

How to find which atoms/bonds contribute to the particular section of band structure?

In this paper, in the first sentence of page no.6723, the authors attribute a particular section of band structure (in momentum space) to the bonds/ atoms in real space. I would like to know methods ...
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5 votes
3 answers
1k views

Is there a pre-compiled Quantum ESPRESSO?

As is well known, the compilation and ./configure stage is the most tricky part in installing QE. As it depends on the environment of the operating system and the ...
  • 135
3 votes
1 answer
112 views

QUANTUM ESPRESSO, How to force ./configure to use intel oneAPI compilers?

I recently installed Intel® oneAPI Base Toolkit and Intel® oneAPI HPC Toolkit using the cimmands: sudo yum install intel-basekit sudo yum install intel-hpckit The ...
  • 135
7 votes
0 answers
62 views

How to do parity analysis of band extrema?

To check whether electronic transitions are allowed between valence band maximum (VBM) and conduction band minimum (CBM) as per Laporte's rule, the parity of VBM/CBM is needed to be known. This paper ...
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1 vote
0 answers
35 views

quantum espresso ESM calculation

does anyone have experience with calculations involving the ESM method? Effective screening medium. I am trying to study a PbTiO3 slab which is polarized in the z direction and I need to cut the ...
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1 vote
0 answers
170 views

2D charge density contour plot (how to get arbitrary 'Z' values in the plot using python)

I need to generate a contour plot from a file (named abc.gnu) which has X, Y and Z columns of data. It has 1000000 rows of data. I have got the contour plot with a python code (shown at the end). What ...
  • 553
4 votes
1 answer
88 views

3D band structure plot

I am trying to plot 3D band structure of my system of interest. I have used Quantum Espresso software for calculating the band structure and plotted 2D band diagram. But from here I am unable to ...
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4 votes
1 answer
67 views

Free radical based DFT calculations using Quantum Espresso

I wish to explore the possibility of performing free radical based DFT calculations over my Fe(110) slab. I have gone over the internet to see if there is any possibility of carrying this via Quantum ...
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4 votes
1 answer
129 views

Issues converging with DFT+U and magnetism in Quantum ESPRESSO

Dear fellow matter modelers, I am trying to model the zig-zag antiferromagnetic material $\alpha$-RuCl$_3$ using QUANTUM ESPRESSO. My end goal is to include DFT + U + SOC, however, including too many ...
1 vote
1 answer
131 views

nspin and starting_magnetization in Quantum Espresso

In Quantum Espresso, there is a parameter called nspin, which I understand to include in INPUT if there is a paramagnetic species, like $\ce{Fe}$. Thus, we also ...
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2 votes
0 answers
68 views

|psi|^2 calculation (1D) for diamond structure silicon not showing full dataset for all bands: Quantum ESPRESSO

Dear Quantum ESPRESSO users, I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that ...
  • 553
3 votes
1 answer
72 views

Cohesive Energy of a metal oxide

I am trying to calculate the cohesive energy of certain metal oxides. However, I am only able to find a formula that is applicable to systems with a single element (say $\ce{Cu}$ metal or $\ce{Si}$ ...
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2 votes
0 answers
35 views

How to output Berry connection and identify the gauge by changing VASP or QE source code?

Usually, the first-principles packages like VASP and QE involve many aspects to totally figure out what their subroutines do. For example, to output Berry connection $\mathcal{A}^\alpha_{nn}$ used by ...
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2 votes
1 answer
44 views

What occupation should be used for non metallic energetic materials in Quantum espresso?

I am trying to understand the Quantum espresso input file and I intend to do DFT calculation on an Energetic material (TKX-50) consisting of C, H, O, AND N. I have seen that "smearing" ...
2 votes
0 answers
76 views

study of elastic properties under pressure using VASP [closed]

I want to replicate this paper, but somehow I cannot get the same results, most important as shown in table 2. Can anyone help me with this? I have attached the INCAR file. If any correction is needed,...
6 votes
1 answer
179 views

How to construct thin film structure of desired thickness in quantum espresso?

I want to study the properties of thin films using DFT calculation. I have done the bulk crystal calculations in Quantum ESPRESSO but have no idea how can I construct the thin film of desired ...
  • 2,451
1 vote
1 answer
192 views

Phonon Dispersion of SrTiO3, EuTiO3 using Quantum Espresso (DFT-U)

the last few days I've tried to calculate the phonon-dispersion of SrTiO3 (STO) and EuTiO3 (ETO) using the PHonon package of QE. SCF, DOS, PDOS and Bandsctructure calculation worked well on these ...
2 votes
1 answer
104 views

How to terminate a surface with hydrogens

I am trying to study surface reconstructions of metal oxides using Quantum ESPRESSO. For this, I am creating slabs using python tools: ASE, Pymatgen, and catgen. However, I am unable to terminate the ...
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