18 Questions 33 Answers 0 Followers
Questions related from Hamza Elaamri
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
10 July 2024 9,511 5 View
Hello dear researchers, I hope you are doing well. I want to ask you a question. I have a unit cell with 24 atoms (4 A, 4 B and 16 X) and I want to substitute X atom by another atom (for example...
29 May 2024 5,523 5 View
Hello dear researchers I want to calculate the polarization of a deformed structure (application of a stress along the z axis) using wien2k. So how can I apply this constraint along this axis ???
06 October 2022 9,764 2 View
Hello dear researchers I am a new user of Abinit softwarre and want to learn it. How can I learn it, are there any tutorials or documents I can use and read?
06 October 2022 9,638 2 View
Hello dear researchers. Please, how can I optimize a monoclinic structure in wien2k. I don't know how to use option 7 (VARY A, B, C and Gamma (4D-case)). I am trying to insert the structure...
21 May 2022 8,462 3 View
Dear Wien2k users, could you please suggest me the procedure for optimization of monoclinic structures using option [7] in Wien2k or any other method for monoclinic structure optimization thanks...
19 May 2022 9,877 0 View
Hello dear professors and researchers How can I do the DFT simulation of nanoparticles on the WIEN2K or quantum espresso? I can't create the vacuum between the cells. And if there are any...
17 May 2022 9,401 8 View
I want to calculate the piezoelectric properties and I want to know what is the best software to do this. I am currently using wien2k, but if there are other software better than this, please...
01 January 1970 251 4 View
Hello dear researchers I am confused, I calculated by DFT the dielectric tensor as a function of frequency for BaTiO3 and found a value of the dielectric constant which is 6.5, while in the...
01 January 1970 8,864 3 View
Hello dear researchers I am beginner in Abinit software, I made a simulation of piezoelectric properties and I got its two errors. Please if you have any idea how I can solve them...
01 January 1970 665 4 View
Hello my dear researchers I use the elast package in wien2k and castep/materials studio to calculate the elastic constants of solids. I have a material with cubic structure, I make it a 2x1x1...
01 January 1970 6,468 3 View
Hello dear researchers. I would like to know how to determine the number of bands of a compound ???? Thanks in advance.
01 January 1970 7,363 10 View
Hello, researchers. I hope you're all well. How can we know the type of semiconductor from the band structure (N type or P type)? Thank you in advance.
01 January 1970 7,400 4 View
Hello dear researchers I want to calculate the piezoelectric properties of a solid using wien2k and castep/materials studio. Please, I need some advice on how I can calculate the properties and...
01 January 1970 736 11 View
Hello dear researchers. Please, how do I know that I have done a good optimization of the structure (I use abinit), should I see something in the output file or just compare the cell parameters...
01 January 1970 1,157 3 View
Good evening dear researchers Is there a difference between the order of magnitude of the microscopic and macroscopic dielectric constant? Thanks in advance.
01 January 1970 4,716 0 View
01 January 1970 4,609 5 View
01 January 1970 8,695 4 View
