Questions tagged [castep]

Question 1

Is it possible to design anode/cathode (electrode) using CASTEP module?

Question 2

Recently, I have been exploring methods for computationally calculating piezoelectric properties(tensors), such as Berry phase and phonon-based approaches. I would greatly appreciate any insights into ...

Question 3

I came across ALFOWpi which includes a method to calculate Hubbard U using a pseudo-hybrid functional called ACBN0. Is this an accurate method for determinng U ?

Question 4

Recently, I needed to calculate the Hubbard U parameter for a large system consisting of 128 atoms with a defect in the middle using Quantum Espresso hp.x. My goal was to determine the U parameter for ...

Question 5

I’m using PW-DFT to model a molecular crystal and I’m now attempting to optimise strained structures for these molecular crystals. I am reducing one of the lattice parameters, freezing it, and then ...

Question 6

I'm writing a report for a university modelling class where we have to determine equilibrium lattice parameters for various materials using DFT (Castep). The first of these is Aluminium. What I am ...

Question 7

I am running CASTEP band structure calculations on our HPC but do not have XMGRACE installed to plot the results. I want to extract the data and plot it using other tools like Origin. I’ve used ...

Question 8

I am porting some old inputs from CASTEP to QuantumESPRESSO. I am googling for a good reference table comparing the input keywords from both programs, but I am finding nothing at all. I was thinking ...

Question 9

I have been trying to perform a geometry relaxation of a CsPbI3 perovskite for several weeks now. I know that this structure converges with the same thresholds in CASTEP. I am using the PAW pseudos ...

Question 10

I am calculating the bandgap of the bismuth tungstate using castep in Materials Studio. The results are fairly accurate using the DFT+U approach. However, there's no bandgap when I build a supercell ...

Question 11

I want to get confirmation as to the correct way to specify a uniform isotropic EXTERNAL_PRESSURE for geometry optimization in a non-orthogonal unit cell using the ...

Question 12

When I tried including SOC during the optimization of InBi lattice constants, the lattice constant increased from 4.6 Å (without SOC) to more than 6 Å (with SOC), which seems like an 'incorrect' ...

Question 13

Would you please suggest intuitive GUI programs for CASTEP instead of Material Studio Visualizer. For the modelling molecules, I use Avogadro and Avogadro2, and for the visualization of crystalline ...

Question 14

I'm a new user of Materials Studio and trying to use CASTEP to calculate the IR refractive index of $\ce{SiO_2}$, in which optical phonon effects are very important. Experimental data shows an ...

Question 15

I started using CASTEP (academic license). I have a little experience with Material Studio Visualizer, but now I cannot afford it. Would you please suggest nice tutorial(s) for beginners to CASTEP on ...

Stack Exchange Network

Questions tagged [castep]

Electrode modeling for Li-ion Batteries

Computational methods to calculate piezoelectric tensors from Berry phase and phonon approaches

AFLOWpi and ACBN0 for Hubbard U calculation

Calculating the Hubbard U Parameter for Large Systems

Carrying Out Geometry Optimisations in CASTEP, Energies Increasing And Calculations Run Indefinitely

Why converge energy vs. Ecut when k-points is the bottleneck?

How to extract and plot band structure data without XMGRACE from CASTEP output?

CASTEP to Quantum ESPRESSO input parameters table / converter

Converging a Quantum Espresso PW geometry relaxation for a perovskite structure

Bandgap calculations of a supercell using castep?

CASTEP: specification of uniform pressure in a non-orthogonal unit cell?

Spin-orbit coupling(SOC) in geometry optimisation

An intuitive GUI for CASTEP instead of Material Studio Visualizer

Calculate IR refractive index (NK)

Comprehensive tutorial for CASTEP without Material Studio Visualizer

Hot Network Questions