Questions tagged [quantum-espresso]

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

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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 ...
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3 votes
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Why is this quantum espresso calculation terminating without any message?

I am new to QE and have been trying to run a QE job on a cluster. When using 3 nodes and 16 ppn, the program runs for a couple of minutes and stops abruptly, giving me an incomplete output file. The ...
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1 vote
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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 ...
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2 votes
1 answer
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Calculating Elastic constant using thermo_pw: What does frozen_ions mean?

I am trying to calculate elastic constant when strain is applied on a material. Thermo_pw has a command which says in the documentation For each strain, the code relaxes the ions to their equilibrium ...
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5 votes
1 answer
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How to read QE's wfc*.dat files with python

I'm working with QE 7.0 for the computation of some properties of solids. My working theory requires me to access all the information inside the wfc#c.dat/h5 files, created in the prefix.save ...
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What does it mean if the Fermi level crosses into the valence band? How about into the conduction band?

Just recently got into DFT and I've been doing a few calculations on my own on Quantum Espresso. I've come up with electronic band structures for materials that I've been looking at and I was hoping ...
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6 votes
1 answer
178 views

Raman Spectra in Quantum Espresso

Does anyone have any experience simulating Raman spectra in Quantum ESPRESSO? Following the example 15 that comes with QE, I have attempted to simulate the Raman spectrum of MgO. I know the lraman ...
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Regarding use of GCMC to add water molecules

I am working on a goethite system, and wish to fill the unit cell with water molecules for AIMD simulation using quantum espresso. For this, some papers[1],[2] indicated the use of Grand Canonical ...
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Converging geometry of iron slab

I am a sort-of-beginner in Quantum Espresso. I do understand certain terminology in the INPUT file but I am faced with a dilemma. I have been trying to optimize $\ce{Fe}(110)$ system of 100 atoms ...
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7 votes
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Scaling and speedup of Real-space based DFT calculations using Finite Elements approach

I have recently encountered paper where the authors have formulated Kohn-Sham equations using the finite-element package deal.II. It stated in paper DFT-FE was significantly faster than QE for all ...
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Convergence of ecutwfc for Sulphur vacant 221MoS2 monolayer

I optimize the ecutwfc for one sulphur vacancy on 221 MoS2 monolayer in Quantum Espresso. From the attached data, which is the correct converged ecutwfc.
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How to find the polarity of a surface (such as ZnO 000-1)?

The 0001 and 000-1 surfaces of ZnO are polar, while the other surfaces like 101̅0 and 112̅0 are nonpolar (https://doi.org/10.1021/acs.chemmater.7b01487). What is the difference between polar and non-...
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Phonon dispersion calculation error

I am getting the following error error in routine phq_readin (1): reading xq I don't understand what is this error about.
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7 votes
1 answer
390 views

Is it possible for my laptop to get damaged when I perform DFT calculations on Small molecules

A year ago my surface pro's ssd crashed when I ran a optimization job for 40-50 molecules. I am not sure if that is the sole reason or not but the laptop which was working fine for a year or so got ...
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1 vote
1 answer
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Repeated error in Quantum Espresso "Error in routine potinit (1)"

I have been trying to perform some calculations in Quantum espresso on mono-layer Borophene. Initially, I have optimized the structure which succeeds. Subsequently, I am trying to use this optimized ...
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electronic structure of (110) Nb

I need to get the optimal number of layers of (110) niobium that is a good representative of the behavior of the material, but I am facing two problems using Quantum Espresso, I Keep getting the ...
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2 votes
1 answer
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Quantum Espresso calculation for Deuterium

I am a new user of Quantum Espresso. I have to use Deuterium instead of Hydrogen for my work in DFT studies. Hydrogen Pseudopotential file is available in QE website. Please clarify what parameters I ...
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4 votes
2 answers
60 views

How to compute spin projections in QE?

It's well known that VASP can print three orthogonal spin projections at each k point corresponding to each band in the file PROCAR controlled by the tags LORBIT and RWIGS. Is there a way to obtain ...
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5 votes
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46 views

How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone?

I am trying to get the Fermi contour lines of an FCC crystal system. For this, I am trying to use the wannier90 program. I have already done the wannierzation part successfully. Now I am trying to get ...
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6 votes
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Different band structure in supercell, but not due to band folding

This is my first time asking a question - if I mess something up please let me know and I'll amend. I believe this goes beyond questions on how to use QE so here seems appropriate over the QE forums. ...
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7 votes
1 answer
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How do you approach solving for lattice constants (a, b, and c) for orthorhombic structures using Quantum Espresso?

I'm currently doing some research on perovskite structures and I'm curious about finding out the properties of the orthorhombic lattice. So the cubic structure was easy enough since all sides are the ...
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3 votes
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How to select the projections and inner and outer window for wannier90 calculations?

I am new to wannier90 calculations. I am trying to obtain the wannier functions and wannier interpolated band structure. But I am having the problem in setting the parameters like ...
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10 votes
1 answer
435 views

Best software to plot Charge densities

I have obtained cube files of charge density difference using Quantum Espresso. I am trying to plot these as a contour plot in an aesthetically pleasing manner with good quality. I'm aware that ...
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4 votes
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xcrysden on a macOS Monterey

It seems that Xcrysden is the best software to visualize quantum espresso files. I've followed the directions from Xcrysden and was able to install it on macOS Monterey using MacPorts. However, I ...
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6 votes
1 answer
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Cohesive energy of Cu with Quantum Espresso

Using this input Cu FCC vc-relax method error to calculate Ebulk, I'm trying to calculate the cohesive energy of solid Cu (Ecoh = Eatom − Ebulk). For the Eatom I'm using a similar input but with ' <...
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Variable cell relaxation method is not converging in Quantum ESPRESSO

I am trying to optimize the lattice constants 'a' and 'c' for a hexagonal lattice. I am using the PAW pseudopotential here. I have run the SCF calculation with ...
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3 votes
0 answers
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Running USPEX with QE in Cluster

I'm using USPEX with Quantum Espresso. I followed the USPEX instruction, and it to works fine initially running all the relaxation calculations for Quantum Espresso input (examples: EX33 and EX36). ...
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6 votes
1 answer
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BoltzTraP script works with which python version?

BoltzTraP code is giving errors in Quantum espresso of indentation and then Typerror: 'Float' object can not be interpreted as an integer. What should I do to run this properly? What should I update ...
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7 votes
1 answer
107 views

How to calculate the d-band from pdos data?

I am trying to find the d-band center of pdos data generated using quantum espresso 6.8. I'm aware that this maybe calculated by the formula: $$ \frac{\int_{-\infty}^\infty E \cdot \textrm{pdos}(E)dE}{...
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5 votes
1 answer
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How to perform Strain induced properties in Quantum ESPRESSO?

I have to perform strain engineering in a material. The strain would be expansive strain and compressive strain. How do I perform those both? I am currently using the ...
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3 votes
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63 views

Why extra lines in PDOS plot using xmgrace

Input file for 221 MoS2 &projwfc prefix = 'MoS2', outdir = './out', deltae = 0.1, filproj = 'MoS2-pdos.dat', Another file run ...
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6 votes
1 answer
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What parameters should be checked on both unit cell and super cell to make sure the calculations are going fine?

Question is based on further learning about the previously asked question - Do NSCF calculations on Supercell gives different band gap than the Unit Cell? How should I compare SCF and NSCF ...
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3 votes
0 answers
137 views

What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid?

I understand that it's possible to calculate the Gibbs free energy of a system ab initio, see for example: How can we calculate the Gibbs free energy from first principles? I'm wondering how I can do ...
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3 votes
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Cutoff energy in Quantum ESPRESSO calculation [duplicate]

What is cutoff energy in solid state calculations? I would just like a detailed explanation and the applicable formulas!
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8 votes
2 answers
194 views

How to obtain spin projected band structure for system with Spin Orbit Coupling?

Spin-orbit coupling[1] means the system has a non-collinear spin. Therefore, spin exists as a spinor, hence there is no meaning to 'up' and 'down' spin. Still, is there any way to get fat-band plot ...
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8 votes
1 answer
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Do NSCF calculations on Supercell gives different band gap than the Unit Cell?

NSCF (non-self-consistent field) calculations are done on a dense mesh. I did it on a unit cell. Then since I have to try using a supercell for alloying, I am doing calculations to see the results of ...
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7 votes
1 answer
220 views

Meaning of lattice parameters in vc relax calculations

I am performing vc relax calculations to find the effect of pressure on the cell. Both tensile and compression pressure. But I am confused about the lattice ...
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10 votes
1 answer
235 views

Tools to Visualize Phonons

Software such as ChemCraft or GaussView is easy to find for vibrational calculations in gas phase, but I am finding it much more difficult to find good visualization software for phonons. I have ...
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5 votes
0 answers
133 views

Quantum Espresso error: "SCF correction compared to forces is large: reduce conv_thr to get better values". How to solve? [closed]

I'm getting an error when trying to perform a relax calculation for $\ce{H2}$ on $221$ $\ce{MoS2}$. I have tried changing conv_thr and ...
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6 votes
1 answer
73 views

What Wyckoff position to put in Input file of Unit Cell of TiCoSb?

$\ce{TiCoSb}$ has Wyckoff position as ...
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9 votes
1 answer
183 views

Spin polarized calculation gives different solution in SIESTA and Quantum ESPRESSO

I was trying to optimize Vanadium doped 4x4 MoS2 using SIESTA. Plotting the band structure I was able to see the symmetry breaking at K and K'. But when I tried to do the same calculation in Quantum ...
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9 votes
1 answer
103 views

Is it possible to do a collinear spin-orbit calculation in Quantum ESPRESSO?

In the presence of a 2D crystal and spin-orbit coupling, the SU(2) spin axial vector (Sx,Sy,Sz) decouples into an in-plane (Sx,Sy) and out-of-plane part Sz. For Quantum ESPRESSO, is there a way to ...
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6 votes
1 answer
107 views

Need INCAR equivalent Quantum Espresso input file

I am dealing with a magnetic system. With Quantum Espresso I am getting the result as a half-metal but while using VASP we are getting it as a semiconductor. I would be glad if someone can provide me ...
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7 votes
1 answer
265 views

How do I compile Quantum Espresso with HDF5 support? (Linux)

I've previously installed the Quantum Espresso (QEsp) binaries using "apt install" on an Ubuntu 16.04.7 LTS distro. This has worked fine, except that calculations don't produce .hdf5 output, ...
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13 votes
1 answer
164 views

Physical interpretation of k-points

What is the Physical interpretation of the k-points used in ab initio calculations? Why must the number of k-points be optimized rather than just using some large fixed number of them?
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6 votes
2 answers
106 views

Relation between lattice parameter and energy for relaxations

We have been wanting to do relaxation of lattice parameters as a function of the energy. I want to know the mathematical expression for this, and also the theoretical background related to this method....
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6 votes
0 answers
76 views

How to plot Berry curvature flux by considering plane in momentum space?

I want to plot the berry curvature flux by considering $k_x$ and $k_y$ plane in momentum space. I have experience running DFT calculations in Quantum ESPRESSO. I have tried reading the user manual of ...
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8 votes
2 answers
848 views

Installing Quantum Espresso on an Apple M1 processor possible?

I'm attempting to make QEspresso's pw program on a new 2021 MacBook Air, which has an M1 processor. While ./configure does not throw any errors, running 'make pw' fails with the following output: <...
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9 votes
1 answer
81 views

How to confirm whether a system is mott-insulator or not from DFT calculations?

I am using Quantum-Espresso and I need to study mott-insulator. Being a beginner, I am not sure, how do I confirm whether my system is a mott-insulator or not?
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9 votes
1 answer
106 views

In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?

I have seen that some articles calculate Hubbard $U$ value self-consistently using Quantum Espresso code. Then, they use it in VASP calculations. My question is: In which conditions can this value be ...
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