Questions tagged [quantum-espresso]
Questions related to the open source materials modeling framework, Quantum Espresso.
274
questions
6
votes
1
answer
137
views
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 ...
- 1,015
7
votes
1
answer
284
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}{...
- 731
5
votes
1
answer
224
views
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 ...
- 1,015
4
votes
0
answers
121
views
Why extra lines in PDOS plot using xmgrace [closed]
Input file for 221 MoS2
&projwfc
prefix = 'MoS2',
outdir = './out',
deltae = 0.1,
filproj = 'MoS2-pdos.dat',
Another file run ...
- 41
6
votes
1
answer
215
views
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 ...
- 1,015
3
votes
0
answers
348
views
What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid? [closed]
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 ...
- 3,701
3
votes
0
answers
49
views
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!
- 3,701
8
votes
2
answers
447
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 ...
- 1,471
8
votes
1
answer
173
views
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 ...
- 1,015
7
votes
1
answer
589
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 ...
- 1,015
10
votes
1
answer
728
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 ...
- 10.6k
5
votes
0
answers
344
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 ...
- 89
6
votes
1
answer
154
views
What Wyckoff position to put in Input file of Unit Cell of TiCoSb?
$\ce{TiCoSb}$ has Wyckoff position as
...
- 1,015
9
votes
1
answer
321
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 ...
- 1,471
9
votes
1
answer
202
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 ...
- 633
7
votes
1
answer
220
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 ...
- 1,663
7
votes
1
answer
672
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, ...
- 633
15
votes
1
answer
294
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?
- 519
6
votes
2
answers
180
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....
- 519
6
votes
0
answers
166
views
How to plot Berry curvature flux by considering plane in momentum space? [closed]
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 ...
- 2,481
9
votes
3
answers
2k
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:
<...
- 633
9
votes
1
answer
140
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?
- 1,663
9
votes
1
answer
163
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 ...
- 5,593
5
votes
1
answer
223
views
Case study: KPOINT and band parallelization in Quantum ESPRESSO
I am testing Quantum ESPRESSO with different values for Npool and bands in order to calculate run time.
...
- 3,834
6
votes
1
answer
142
views
How do I relax only the in-plane component of the unit cell?
I know that &CONTROL='vc-relax' option calculation performs a unit cell relaxation, and that the ATOMIC_POSITIONS can be ...
- 633
6
votes
1
answer
330
views
Quantum Espresso energy cutoff for different pseudopotential
I've been told that I should use the potentials from the Standard Solid-State Pseudopotential (SSSP) library in my simulations. I am interested in $\ce{Pt}$, $\ce{O}$, and $\ce{H}$. Oxygen is ...
- 1,098
7
votes
1
answer
215
views
Case study : Symmetry operation between VASP and Quantum espresso
I am doing simple scf calculation to find similarities in the output of VASP and QE.
Recently, I encounter an interesting case. ...
- 3,834
7
votes
1
answer
232
views
Why am I getting DOS like this in Quantum ESPRESSO?
I am working on $\ce{GeHfTe}$ and in the case of a non-collinear calculation, I am getting the DOS in the attached photo. I have already relaxed my structure with VC-relax and it is converged with ...
- 113
6
votes
1
answer
780
views
Eigen-values not converged, warning in Quantum espresso
I am running a simple example of vc-relax/scf for aluminum using PBE pseudo-potential.Setting are given below
...
- 3,834
4
votes
1
answer
178
views
How to run hp.x command in Quantum ESPRESSO 6.8?
How to run hp.x command in QuantumEspresso v6.8? It is saying command not found.
After doing ...
- 41
9
votes
1
answer
313
views
Simulation of charged species with plane-waves in Quantum Espresso
I am using Quantum Espresso to simulate a platinum surface with ligands, so far everything is working ok. I now need to introduce a solvated hydronium $\ce{H_3O^+(H_2O)_2}$.
Is there something I ...
- 1,098
8
votes
1
answer
184
views
How to change the magnetization direction in Quantum ESPRESSO?
I have a magnetic crystal system. I want to calculate the total energy of the system if the magnetization direction is aligned in different directions such as [110], [010]. By default Quantum ESPRESSO ...
- 2,481
10
votes
1
answer
334
views
Error in nscf calculation while considering Spin Orbit Coupling in Quantum ESPRESSO
I am trying to do the band structure calculation considering the Spin Orbit Coupling but getting the following error:
...
- 2,481
9
votes
1
answer
447
views
How to "Fill the CPU with OpenMP threads" to run QE-GPU
I am trying to run GPU enabled QE (QE 6.8 running on Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64) System Configuration: Processor: Intel Xeon Gold 5120 CPU 2.20 GHz (2 Processor) RAM: 96 ...
- 731
6
votes
1
answer
241
views
Total Energy vs Energy Cut Off convergence
Why is my plot of 'Total Energy vs Energy cut off' is jagged. Previously ecutwfc was kept at 40, 60 and now 80. But still I am unable to figure why isn't it converging. Where as 'Total Energy vs K ...
- 643
12
votes
2
answers
608
views
Computational Speed vs multicores
Why is that increasing the number of cores (openMP) in a computation does not decrease the duration of the process? Is it due to consecutive approximation?
I took a very simple system of Cu in FCC ...
- 643
10
votes
1
answer
506
views
Command to run QE-GPU
I have installed quantum espresso with GPU support on a system.
Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64)
System Configuration:
Processor: Intel Xeon Gold 5120 CPU 2.20 GHz (2 Processor)...
- 731
3
votes
0
answers
250
views
Simple Pt111 slab not converging using Quantum Espresso [closed]
I would like to perform a "vc-relax" calculation on a simple 3x4x5 $\ce{Pt}111$ slab, this calculation is running well but as soon as I add the ESM ...
- 1,098
6
votes
0
answers
74
views
What computational steps needed to characterize the Weyl points? [closed]
I am trying to learn the characterization of Weyl nodes computationally. For this, I am using Wannier90 and Z2pack codes in interface with Quantum ESPRESSO. I have done scf, nscf, bands structure, DOS,...
- 2,481
5
votes
1
answer
67
views
Variable Cell Optimization of Halfnium Crystal
Reference: Density Functional Theory: A Practical Introduction, David Sholl, Janice A. Steckel, Chapter 2, Page No. 46
Hf is experimentally observed to be an hcp metal with c/a 1.58. Perform ...
- 643
8
votes
3
answers
418
views
Cu FCC vc-relax method error
Reference: Density Functional Theory: A Practical Introduction, David Sholl, Janice A. Steckel, Chapter 2, Page No. 48
Section 2.2 The fcc Cu calculations in Fig. 2.3 used a cubic supercell
with 4 Cu ...
- 643
5
votes
0
answers
47
views
DOS projection in alternate axis for eg and t2g contributions [closed]
I am studying doping in 0D and 2D perovskites which present tilted octahedra. It is important for me to analyze the contributions in the PDOS in terms of $e_g$ and $t_{2g}$ levels for d orbital in the ...
- 351
7
votes
1
answer
85
views
Confused about Effective Screening Medium for surfaces
Using Quantum ESPRESSO I want to perform a slab calculation with a charged ligand ($\ce{H3O+}$), in order to avoid dipole effects across the cell I am using the "Effective Screening Medium":
...
- 1,098
4
votes
0
answers
50
views
How to get energy eigenstates using plane wave basis wavefunction .hdf5 output from Quantum ESPRESSO? [closed]
When compiled with the HDF5 flag on, Quantum ESPRESSO (QE) saves wavefunctions in the .save folder. At each k-point, we have an $m\times n$ matrix, where $m$ are the complex number entries of ...
- 2,131
7
votes
1
answer
201
views
Calculation of ionization energy for an alloy
How to calculate ionization energy for an alloy system (for eg. $\ce{Mg17Al12}$) using DFT?
- 3,834
6
votes
0
answers
169
views
How to define ferrimagnetism in Quantum ESPRESSO [closed]
I would like to pick this problem from my previous post See link.
I am clear about how to define antiferromagnetism in QE.
Here I am with another issue.
I am ...
- 1,663
5
votes
1
answer
141
views
How to make ferro, feri and antiferro magnetic structure for QE
I have below &SYSTME information from my input file
...
- 1,663
10
votes
0
answers
101
views
Is it possible to calculate non-resonant Raman coefficient in Quantum ESPRESSO for systems that require smearing to converge?
In Quantum ESPRESSO turning lraman to true in the ph.x input is not possible if the material is made to converge using smearing. Is there any way to circumvent this, as my material isn't a metallic a ...
- 1,471
8
votes
1
answer
142
views
What is the M-point of an orthorhombic crystal structure?
In this paper, they have plotted the band structure of orthorhombic $\ce{CsPbI3}$ using Wein2k. The k-path given here is Γ—X—R—Z—Γ—X—R—A—M—X, but I cannot find the M point in the orthorhombic crystal ...
- 181
8
votes
1
answer
541
views
Structure visualization software for Windows
I have been using Quantum ESPRESSO for my calculations and I do most of my processing in Linux. Recently I bought a new laptop and it came with Windows and I need to keep it like that for several ...
- 191