Rachid Baghdad

9 Questions 21 Answers 0 Followers

Questions related from Rachid Baghdad

Why there's always a diversity in calculating the cohesive energy and the enthalpy of formation?

Wich exact formulation, we must fellow....

07 July 2025 825 0 View

Is it possible to extract thermoelectric properties from CASTEP calculations using BoltzTraP2 ?

If any way to calculate the thermoelectric properties using CASTEP under material studio...

09 May 2025 645 17 View

About phase transition using CASTEP?

For variation of the electronic structure with pressure. I apply pressure (Isotropic pressure); I optimize the structure and do my band structure calculations and have my expected results. Only...

14 April 2025 9,508 2 View

How I obtain a structural phase under high pressure using castep?

I tray to do a phase transition of an Material from I4mmm to R-3m space group using stress in geometry optimization but I obtain always the space group I4mmm !!!

11 April 2025 7,368 6 View

Problem with Orthorhombic stiffness matrix using CASTEP?

I have an orthorhombic crystalline system and I want to calculate its elastic constants.This system has 9 elastic constants C11,... C44, C55 and C66 while when I run the calculation I have 12...

20 March 2025 945 1 View

Hund's rule coupling JH in CASTEP?

Hello, where I find the Hund's rule coupling Jh in CASTEP (MATERIAL STUDIO)? Thanks

17 March 2025 819 4 View

About CASTEP output files?

Dear Philip James Hasnip Hi, please, this is what energy is in the structure file output: Pseudo atomic calculation performed for C 2s2 2p2 Converged in 19 iterations to a total energy of...

06 February 2025 6,689 2 View

Pseudo atomic calculation .Is this energy of the atom in the crystalline network or is it the energy of the free atom?

Pseudo atomic calculation performed for C 2s2 2p2 Converged in 19 iterations to a total energy of -145.7159 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 23 iterations...

05 February 2025 4,802 1 View

I hope you’re all right. Please; in the output file of the phonon density calculation, on the attached table, what are the energies E and F (eV)?

Thermodynamics ============== Zero-point energy = 3.369180 eV ------------------------------------------------------------------------------...

05 February 2025 9,792 7 View