6 Questions 9 Answers 0 Followers
Questions related from A. Baradaran
Dear researcher, I have some doubts how to considering spin-orbit coupling without spin polarization in Wien2wannier package. Thank you if you help me. First, when I run init_w2w -up , I don't...
03 February 2023 6,665 0 View
I want to access the point group of special k-point in reciprocal lattice space. I know WIEN2K package can do it, but I want to know how? Any other DFT code can do it like the openMX package?
19 October 2022 3,612 4 View
For a 1D system, there is a way to calculate the Zak phase in the discrete form. Suppose C is some closed path in k-space (a 1D BZ). If we suppose the path is discretized into (not necessarily...
12 October 2022 6,574 1 View
How can I do unrestricted calculation (nspin=2) and spin-orbit coupling (nspin=4) simultaneous in Quantum Espresso and plot the band structure for spin up and down separately (spin_component = 1...
17 June 2019 9,532 3 View
I want to use modified Becke-Johnson exchange in Abinit code, first of all I'm not sure it is possible and then I don't know how I can do that. Does any one sample code or reference to help me?...
14 February 2019 9,501 2 View
Recently, I tried to implement modified Becke-Johnson meta-GGA functional in Quantum Espresso based on this atricle:Implementation of the modified Becke–Johnson meta-GGA functi... but I can't...
01 January 1970 9,715 15 View
