All Questions
Tagged with materials-design quantum-espresso
8 questions
5
votes
2
answers
175
views
Why my Relax calculation is not stopping?
I am conducting a relaxation calculation on a mono-layer of MoS2 with a 3x3x1 super-cell, where one Molybdenum (Mo) atom is substituted with a Palladium (Pd) atom defect. However, the calculation is ...
- 794
2
votes
1
answer
98
views
vc-relax calculation on two-dimensional slab
Is performing only a relaxation calculation (calculation='relax') sufficient for geometrical optimization in conducting a density functional theory (DFT) study of ...
- 794
5
votes
1
answer
262
views
How to determine energy convergence threshold and force convergence threshold in Quantum Espresso [closed]
In the computational investigation of $MoS_2$ monolayer for its catalytic activity in the hydrogen evolution reaction, how are parameters such as forc_conv_thr and <...
- 794
7
votes
1
answer
297
views
Convergence testing in DFT calculation
I have done convergence testing for MoS2 (2x2x1) monolayer structure in the following order:
ecutwfc
ecutrho
k_points
After setting these values, I would like to include vdW correction to the system ...
- 794
9
votes
1
answer
1k
views
Simulated STM Image with Quantum-ESPRESSO's pp.x
Context: I am an undergraduate "self-taught" noob when it comes to QE. (I've just been using online resources and textbooks thus far.) There are no QE or DFT experts at my university (I have ...
- 143
3
votes
1
answer
184
views
How to Model Antiferromagnetic NiO p-type semiconductor?
I'm a beginner in DFT and I want to study the properties of NiO and doped-NiO materials using Quantum ESPRESSO.I found in the internet that I should introduce the spin magnetization in the Input file (...
- 2,209
3
votes
1
answer
1k
views
How to perform calc to ecutwfc and ecutrho in Quantum ESPRESSO
People I am using a script to calculate the best ecutwfc value for my system, however, what should be the value for ecutrho? My script should test different values for ecutrho too or I do not need to ...
- 595
6
votes
2
answers
610
views
Files for molecules to Quantum ESPRESSO
where can I find a file for molecules e.g: H2
For solids, I am using AMCSD (American Mineralogist Crystal Structure Database), but where can I find molecule files?
- 595