New answers tagged quantum-espresso
7
votes
Accepted
Have I missed something? "Aluminum is even simpler than Silicon: one atom per unit cell in a fcc lattic"?
Silicon is diamond cubic in its most stable phase, with a space group of $Fd\bar{3}m$ (227), whereas aluminum is face-centered cubic with a crystal symmetry of $Fm\bar{3}m$ (225). The conventional ...
3
votes
Accepted
Is there a minimum inter-defect distance when introducing point defects into a 2D structure, ensuring defects don't exhibit significant interactions?
It depends on the system and the goal.
If the goal is to model truly isolated defects (i.e. not clustered together), then you have to use a system large enough that there are no spurious effects of ...
0
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What is the difference between relax and multiple scf calculation in Quantum ESPRESSO?
Is it possible for a relaxation calculation to automatically search for the results of a previous SCF calculation in the same directory without me explicitly specifying it?
8
votes
Accepted
How to choose hybrid pseudopotentials in Quantum ESPRESSO?
TLDR: enforce the hybrid functional using input_dft keyword. Check the exchange-correlation (XC) functional of your hybrid functional and use any pseudopotentials ...
1
vote
How to generate Quantum ESPRESSO input file for a system containing amino acid residues and a metal ion?
You can generate an xyz file using the following code. Before running the code, you must clean the pdb file, so that all atom names start with an alphabet [A-Z].
...
5
votes
Convergence not completed in scf for bands
This happens because you set electron_maxstep = 80 in the &ELECTRONS namelits of your scf input file. The default value is <...
1
vote
Does any one know about Quantum Espresso and Burai?
Windows or Linux?
Quantum ESPRESSO can be installed on any Linux environment. It is also available on Windows using MinGW, Cygwin or Windows Subsystem for Linux (WSL). Alternatively, you can install ...
5
votes
Accepted
Density of states does not scale properly with supercell
When the size of the supercell increases, you can reduce the number of k-points in an inverse manner to get the same accuracy as the one with the smaller cell. This is because the relation between ...
2
votes
Does any one know about Quantum Espresso and Burai?
Quantum Espersso is available on Linux, and you can install it from the repository using the command sudo apt-get install quantum-espresso it would probably install ...
1
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What is the best program to manipulate plane-wave DFT wavefunctions to calculate custom matrix elements?
You may be interested in DFTK, which is a fully featured plane-wave code like Quantum Espresso but which fits in a mere 7k lines of code. Importantly, DFTK has automatic differentiation, which means ...
2
votes
What is the best program to manipulate plane-wave DFT wavefunctions to calculate custom matrix elements?
In sisl one can do the derivatives if one has access to the Hamiltonian.
The sisl code is heavily dependent on the LCAO formalism. So if you can't work with Hamiltonians it might be more difficult (...
4
votes
Accepted
Is it neccessary to apply dipole corrections in TMD bilayers?
I will try to explain why we need dipole corrections using the example of adsorbed atom or molecule on a surface. Suppose that we want to calculate the adsorption energy of an adatom on the surface of ...
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Related Tags
quantum-espresso × 430density-functional-theory × 227
band-structure × 51
vasp × 39
density-of-states × 25
high-performance-computing × 22
electronic-structure × 19
pseudopotentials × 19
ab-initio-calculations × 18
magnetism × 18
geometry-optimization × 17
k-points × 17
cell-optimization × 17
software × 14
computational-chemistry × 14
crystallography × 14
solid-state-physics × 14
physical-properties-of-materials × 14
spin-orbit-coupling × 14
bandgap × 14
condensed-matter × 12
phonons × 12
self-consistent-field × 12
charge-density × 12
software-assistance × 10