Skip to main content

Questions tagged [castep]

For questions about the electronic structure/molecular dynamics program CASTEP

Filter by
Sorted by
Tagged with
4 votes
2 answers
38 views

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

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 ...
srk's user avatar
  • 401
6 votes
0 answers
84 views

Spin-orbit coupling(SOC) in geometry optimisation

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' ...
James's user avatar
  • 65
4 votes
1 answer
70 views

An intuitive GUI for CASTEP instead of Material Studio Visualizer

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 ...
roentgenium's user avatar
9 votes
1 answer
39 views

Calculate IR refractive index (NK)

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 ...
TIANREN YU's user avatar
7 votes
1 answer
183 views

Comprehensive tutorial for CASTEP without Material Studio Visualizer

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 ...
roentgenium's user avatar
3 votes
1 answer
61 views

optical properties in IR region

I have done geometry optimization using hybrid functional. this gives a band gap that is comparable to the experimental one. but I am also expecting my optical properties to be in IR region, but they ...
Noor's user avatar
  • 55
4 votes
1 answer
148 views

Help with Geometry Optimization in CASTEP

I am a beginner in CASTEP simulation and I need some guidance on the general steps for geometry optimization. I have tried the following three approaches: (1) Build unit cell > geometry ...
Minhaz Mahmood's user avatar
2 votes
1 answer
145 views

Errors in CASTEP supercell geometry optimization

These are the errors when I run my supercell on material studio using CASTEP module. I have tried decreasing k points and also increased the cutoff energy. Furthermore I deleted all the files related ...
Noor's user avatar
  • 55
3 votes
0 answers
178 views

About Geometry and Energy calculations in castep [closed]

I am doing energy calculations for the graphene structure in CASTEP code. The structure consists of 30 atoms. I want to find out its band structure and density of state. When I run the calculations, ...
Ausaf Ali's user avatar
5 votes
2 answers
157 views

CASTEP: Tools for extracting .castep output into OriginLab or similar programs for plotting

I'm currently picking up CASTEP for geometry optimization and am following the website's tutorials. Strangely, none of the documentation indicates how one should efficiently extract information from ...
E. K.'s user avatar
  • 51
5 votes
2 answers
208 views

How to add a break into CASTEP k-point path

I am trying to produce a band structure for TiO2, with the cell file shown below: ...
Rory Ward's user avatar
  • 121
3 votes
1 answer
104 views

Adjusting y-axis of CASTEP band structure plots

when I produce a band structure plot using XMGRACE after running a CASTEP Bandstructure calculation I would like to have the bottom of the band gap to be zeroed. Is there an easy way to shift the axis,...
Rory Ward's user avatar
  • 121
4 votes
1 answer
136 views

CASTEP Spectral Bandstructure Tasks

I am struggling to find an explanation for the difference between a spectral band structure task and a normal band structure task. I have attached example .param files. Also, does the BS_XC_FUNCTIONAL ...
Rory Ward's user avatar
  • 121
9 votes
3 answers
720 views

Which output file from CASTEP after geometry optimization is like with the CONTCAR from VASP?

I am trying to use the atomic positions in geometry optimized crystal structure to get the radial distribution function. I know that some codes can read the positions of the atoms from the CONTCAR ...
Yongyun Zhang's user avatar
12 votes
1 answer
894 views

Density of States of Supercells

Are there any important considerations to make for density of state calculations for supercells? With band structures typically band unfolding schemes make things easier to understand but is there ...
Tristan Maxson's user avatar
8 votes
1 answer
330 views

HSE06 Starting Guess

In CASTEP, can you start with a converged density for a lower level of theory for a starting guess for HSE06? If you can, what functional is suggested or is it something that will cause more headache ...
Tristan Maxson's user avatar
13 votes
2 answers
1k views

Moving from VASP to CASTEP for bulk crystal and surface calculations

Can someone that works with CASTEP and VASP explain to me how a workflow might change between the two programs? I am very familiar with VASP but have not used CASTEP before. As an example, assuming ...
Tristan Maxson's user avatar