Using CASTEP for Geometric Optimizations

  • Thread starter raman
  • Start date
  • Tags
    Geometric
In summary, the conversation is about a beginner looking for tutorials and someone who has previous experience using CASTEP. They also mention a link to a forum that talks about safety precautions and not sharing personal information.
  • #1
raman
8
0
CASTEP Users??

Hi

I am a beginer to castep. I am trying to do some geometric optimisations on various materials. The aim is to get familiar. Does anyone know of any tutorials available online other than the ones available in the tcm group cambridge.

I would also like to interact and know of somebody (through email perhaps) who has used castep before.

thanks
 
Physics news on Phys.org
  • #2


hi
i am a biginner also in castep i hope to find some body who used castep.
 
Last edited by a moderator:
  • #3


Please pay attention to the https://www.physicsforums.com/showthread.php?t=414380" that you had agreed to.

PF Rules said:
Refrain from disclosing personal information. i.e. hometown, real name, email address... For your safety staff may edit out such information if posted.

Zz.
 
Last edited by a moderator:

1. What is CASTEP?

CASTEP (Computer Aided Simulation of Thermal Energy Phenomena) is a computer program used for performing quantum mechanical calculations on molecules, crystals, and surfaces. It is commonly used in materials science and chemistry research.

2. How does CASTEP perform geometric optimizations?

Geometric optimization, also known as molecular geometry optimization, is the process of finding the most stable arrangement of atoms in a molecule or crystal. CASTEP uses a combination of quantum mechanics and classical mechanics to calculate the forces acting on each atom and iteratively adjust their positions until the energy of the system is minimized.

3. What are the advantages of using CASTEP for geometric optimizations?

CASTEP allows for accurate and efficient calculations of molecular structures, making it a valuable tool for researchers in the fields of chemistry and materials science. It also has the ability to handle large systems and can take into account various factors such as temperature and pressure.

4. Can CASTEP be used for any type of system?

CASTEP is a versatile program that can be used for a wide range of systems, including molecules, crystals, and surfaces. It can handle both organic and inorganic compounds and can be used to study various properties such as electronic and vibrational properties, as well as chemical reactions.

5. Is CASTEP user-friendly for beginners?

While CASTEP can be used by beginners, it does require some background knowledge in quantum mechanics and computational chemistry. There are also various tutorials and user guides available to help users get started with the program. Additionally, many universities and research institutions offer training courses for CASTEP.

Similar threads

Free easy to use discussion forum for U3A group?
    • STEM Educators and Teaching
Replies
3
Views
2K
Programs Need advice about choosing Physics or Chemistry for my Master's degree
    • STEM Academic Advising
Replies
4
Views
1K
Primitive methods to make simple geometrical solids
    • Other Physics Topics
Replies
10
Views
2K
I could really use some help picking my optional module [GameDev]
    • STEM Academic Advising
Replies
2
Views
879
Courses Which (online) course in Physics should I choose?
    • STEM Academic Advising
Replies
4
Views
1K
Admissions How Can I Enhance My Statement of Purpose for a PhD Program?
    • STEM Academic Advising
Replies
5
Views
2K
Admissions Academics gap: Looking for 2nd M.Sc Physics degree or a PhD Physics?
    • STEM Academic Advising
Replies
9
Views
1K
Which UK universities offer the best physics programs and support for students?
    • STEM Academic Advising
Replies
18
Views
4K
Requesting suggestions for languages, libraries, and architectures for parallel (and sometimes non parallel) numerical and scientific computations
    • Programming and Computer Science
Replies
8
Views
2K
Modeling Hydrophobic Interactions
    • Materials and Chemical Engineering
Replies
1
Views
1K

Hot Threads

Recent Insights

Back
Top