What does CASTEP mean?

October 28, 2020 Off By idswater

What does CASTEP mean?

CAmbridge Serial Total Energy Package
CASTEP (originally from CAmbridge Serial Total Energy Package) is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first …

What is WIEN2k code?

The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential (linearized) augmented plane-wave and local-orbitals [FP-(L)APW+lo] basis set to solve the Kohn–Sham equations of density functional theory.

Is CASTEP free?

CASTEP is available free-of-charge for academic use.

Is Wien2K open source?

It is known or said to be one of the most accurate methods for modeling solids. Wien2K is very nice, but it is not free. Do you know of any open-source & community LAPW codes alternative to Wien2K?

What is full potential linearized augmented plane wave method?

The full-potential linearized augmented planewave (FLAPW) method has emerged as a widely used very robust and precise state-of-the-art ab initio electronic structure technique with rea- sonable computational efficiency to simulate the electronic properties of materials on the basis of density-functional theory (DFT).

Is VASP software free?

It is free open-source code. VASP is faster than QE (most of the time), but their final results are in the same range in my experience. QE is very good for starters because there are many examples under the installation folder and many free tutorials are also accessible on the internet.

Is material Studio free?

It’s a commercial software, you need to purchase before you publish your work. Materials Studio is not free, you need to pay for it (as Sushanta Sethi said).

What is CP2K package?

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

What is augmented plane wave method?

The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. These features make it one of the most precise implementations of DFT, applicable to all crystalline materials, regardless of their chemical composition.

What is muffin tin potential?

The muffin-tin approximation is a shape approximation of the potential well in a crystal lattice. It is most commonly employed in quantum mechanical simulations of the electronic band structure in solids. It is a method to approximate the energy states of an electron in a crystal lattice.

How do I get VASP?

VASP can only be acquired legally in two ways:

  1. Purchase a license directly from the VASP Software GmbH (send an email to [email protected]).
  2. Purchase a license from Materials Design Inc. or their official resellers.

What is the difference between VASP and Quantum Espresso?

VASP is a commercial code and Quantum-Espresso (QE) is an open source code. Both have their own issues: For calculations of vibrational properties, QE contains implementations of DFPT (Density Functional Perturbations Theory), whereas VASP uses another third party software.