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Results tagged with quantum-espresso
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user 8738
Questions related to the open source materials modeling framework, Quantum Espresso.
6
votes
0
answers
103
views
Why are some pseudopotentials not readable in Quantum Espresso?
I am using the pseudopotentials generated using "atomic" code by A. Dal Corso after downloading the pslibrary.0.3.1. Some of the pseudopotentials generated are working properly but some are not giving …
- 403
6
votes
1
answer
108
views
Should alat value be used as it is in calculation or multiplied with CELL_PARAMETERS value?
I am trying to perform DFT calculations for CsPbBr3 system on QE v7.2. To exploit symmetry i have given the space_group=221 and A=5.95(angstroms) in input file for vc-relax calculation. The following …
- 403
5
votes
1
answer
113
views
Phonon calculations related problems
I am performing phonon calculations ph.x of CsPbBr3 primitive cell in QE v7.2 and it is taking a long time on 6 6 6q-points and 8 8 8 k-points.
Can we make just the gamma point phonon calculations ins …
- 403
4
votes
0
answers
49
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 some parameter is off in my input file. Is there any way to reduce the h …
- 403
8
votes
1
answer
557
views
How to choose hybrid pseudopotentials in Quantum ESPRESSO?
I am trying to perform DFT calculations on lead halide perovskite system using Quantum Espresso However, I am confused in choosing the pseudopotentials. The hybrid pseudopotentials are recommended to …
- 403
4
votes
0
answers
62
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 calculation runs fine for pbesol but doesn' …
- 403