Unanswered Questions
20 questions with no upvoted or accepted answers
4
votes
0
answers
57
views
Heterostructure "relax" calculation is taking too much time
I am performing relax for WS2/CrN heterostructure on QE. It has already taken a month and still not converged.
I am not sure if ...
- 403
4
votes
0
answers
235
views
Exicuting Quantum espresso vc-relax/relax calculation crashes with an error message saying more bands than PWs
I wanted to perform a vc-relax calculation for the FeS2 lattice with 12 atoms. The error message reads as follows for every tasks from 1 to 12.
...
4
votes
0
answers
68
views
vc-relax calculation not converging with some pseudopotentials
I am new to Quantum ESPRESSO and it's my first calculations with $\mathrm{CsPbBr}_3$ perovskite structure. I am trying to perform vc-relax calculations. The ...
- 403
3
votes
1
answer
33
views
Overcoming forces and pressure in SCF step for relaxed slab system
The vc-relax calculation (cell and position optimisation) using quantum ESPRESSO for 2D slab system has printed the end final coordinates and corresponding cell parameters. Using these, the next SCF ...
- 437
3
votes
0
answers
43
views
Lattice Constant Optimization for Janus Monolayers
How can I optimize the lattice constant for a Janus monolayer material like FeBrCl using VASP, ensuring accuracy in capturing its unique structural properties and potential symmetry breaking? Could ...
- 781
3
votes
0
answers
297
views
Geometry Optimization and Symmetry (Quantum ESPRESSO)
Before asking anything, I'd like to clarify that I'm an almost a beginner in using Quantum ESPRESSO, so my question may be trivial for an advanced user.
I'd like to perform a vc-relax calculation on a ...
- 457
3
votes
0
answers
73
views
Relax calculation not converging
I am using a DFT+U+V approach and using a pseudohybrid
density functional for extended Hubbard Coulomb interactions along with GBRV ultrasoft pseudopotentials (PBEsol). This enables me to open a gap ...
- 91
2
votes
0
answers
38
views
Structure relaxation: How can I be sure if my structure has realxed or not?
Im performing structural relaxation in VASP for tetragonal and orthorhombic systems with large lattice parameters. My INCAR settings contains the following:
...
2
votes
0
answers
22
views
Physical Properties from Variable Cell Relax Calculations in Quantum ESPRESSO
I want to know what physical quantities can I calculate using the output file of variables cell relax calculations (vc-relax) in Quantum ESPRESSO or using its post processing tools.
2
votes
0
answers
34
views
Strange change in total energy when lattice relaxing of EuTiO3 material and then atomic relaxing in a specific direction using Quantum Espresso
These days, I'm having a trouble in atomic relaxing of "EuTiO3" with tetragonal symmetry using Quantum espresso 7.1 for a period of more that a week. This material have a transverse optical ...
- 183
2
votes
0
answers
201
views
Water simulation in ASE/LAMMPS
I want to simulate some water in MD with ASE and a LammpsLib calculator.
I set up a minimal Lammps calculator and I try to calculate the energy per atom of an isolated molecule, and a 3x3x3 supercell. ...
- 699
2
votes
0
answers
142
views
Why the total energy calculated with GGA and metaGGA=SCAN are so different?
Why the total energy calculated with GGA and metaGGA=SCAN are so different?
My INNCAR file is
...
2
votes
0
answers
74
views
Relaxation of a system with a different Forcefield
I have an amorphous silica surface system with 576 atoms which was generated using BKS forcefield. I would like to relax the system with Reaxff. To do that I use the fixes in lammps as,
...
- 551
2
votes
0
answers
144
views
Generating unit cell from an optimized molecule in Avogadro?
I am trying to generate the unit cell for a material from the optimized coordinates of a molecule. I am able to generate an orthorhombic unit cell from the coordinates using utilities in Avogadro. ...
- 4,376
1
vote
0
answers
50
views
What is the proper approach to optimize a 3D cubic crystal structure after applying Biaxial Strain in QE?
What is the proper approach to optimize a 3D cubic crystal structure after applying Biaxial Strain in QE ?
- 44