Questions tagged [cell-optimization]
For questions regarding optimizations of unit cell dimensions.
60 questions
3 votes
1 answer
95 views
How to optimize the lattice parameters for a triclinic crystal system?
I want to find the minimum energy configuration for a triclinic system. I am obtaining the energy by manually changing the lattice constants. I have doubt as in, is it correct to vary all the three ...
- 343
3 votes
0 answers
53 views
Do previous prefix.save files affect new calculations in Quantum ESPRESSO, when run from the same folder?
In Quantum ESPRESSO, can the files generated in a previous calculation (such as the .xml, .wfc, and prefix.save directory from an SCF or vc-relax run) influence a new AIMD or vc-relax run that I want ...
2 votes
0 answers
72 views
Geometry Relaxation with E-Field with VASP
I´ve noticed, that some other people already asked this question, but I couldn´t find a sufficient answer. I want to perform a geometry relaxation under the influence of an electric field using VASP. ...
- 41
3 votes
1 answer
458 views
Quantum ESPRESSO relaxation not converging (BFGS)
I am performing calculations using QE and I'm having continuous errors with bfgs. I would like to inquire about this as I don't know how to resolve it. After receiving structures using the API from ...
- 31
4 votes
2 answers
214 views
How to extract ATOMIC_POSITIONS of only symmetry inequivalent atoms after vc-relax calculation?
I am performing vc-relax calculation on 2x2x2 supercell of cubic CsPbI3 with Pb (0,0,0) vacancy. I have used symmetry inequivalent atoms with ...
- 718
1 vote
0 answers
76 views
Pressure, force and total energy calculations (relax-vc-relax and scf calculations)
I need to know accurately how the pressure, forces and total energy which are produced in the output file of relax, vc-relax and scf calculations are calculated by quantum espresso. Like what formulas ...
- 31
1 vote
0 answers
87 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 ?
- 11
6 votes
1 answer
176 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 ...
- 1,101