Farhad Jalali_Asadabadi

Dear ELK Developers and Users Community, I trust this message finds you well. I have been exploring the capabilities of ELK for my ongoing work and I'm particularly intrigued by the Superconducting Density Functional Theory (SCDFT) method. I have a query concerning the connection between SCDFT, DFPT, and the supercell method. Are the latter two methods, DFPT and supercell, distinct from SCDFT or are they connected in some way? Are the recent functionals such as LM205 and the one introduced in 2020...

Dear ELK Developers and User Community, I hope this message finds you all well. I am currently delving deeper into the workings of ELK, particularly how it calculates the dynamical matrix, a central piece to my ongoing research. I am aware of the underlying theoretical concept of the dynamical matrix, but I am seeking more in-depth knowledge about its practical implementation in ELK, specifically through the Density Functional Perturbation Theory (DFPT) and Supercell methods. My request is two-fold:...

Dear Kay, I am sincerely grateful for your detailed response and the invaluable information you've shared with me. It has provided me with substantial insights that I'm confident will help steer my project towards a successful direction. I would like to mention a couple of additional observations I've made during my studies. I found that using the LSDA functional, it is challenging to accurately meet the experimental lattice parameter for Aluminium. In contrast, the GGA method seems to yield considerably...

Dear ELK Developers and Users Community, I hope this message finds you well. I am currently working on a project where I'm attempting to calculate the critical temperature of a simple single-atom compound, Aluminum (Al), using Elk. In my approach, I've varied the ngridk values up to 42 with a fixed ngridq of 6. Despite these modifications, the computed critical temperature does not seem to align more closely with the experimental value of 1.2 K. Instead, my results fluctuate drastically around this...

Dear ELK Developers and Users Community, I hope this message finds you well. I am currently working on a project where I'm attempting to calculate the critical temperature of a simple single-atom compound, Aluminum (Al), using Elk. In my approach, I've varied the ngridk values up to 42 with a fixed ngridq of 6. Despite these modifications, the computed critical temperature does not seem to align more closely with the experimental value of 1.2 K. Instead, my results fluctuate drastically around this...

Dear ELK Developers and Users Community, I hope this message finds you well. I am currently working on a project where I'm attempting to calculate the critical temperature of a simple single-atom compound, Aluminum (Al), using Elk. In my approach, I've varied the ngridk values up to 42 with a fixed ngridq of 6. Despite these modifications, the computed critical temperature does not seem to align more closely with the experimental value of 1.2 K. Instead, my results fluctuate drastically around this...

Hi kay, thank you for your answer. where can i read about the exact way these 2 methods(DFPT, SUPERCELL) work to calculate the dynamical matrix?. Regards, Farhad

Hello everyone, In the case of Al, I realized that optimizing the lattice parameter using GGA works better than LSDA. To do so, and to employ GGA, I use the xctype command and set it to (20,0,0). There doesn't seem to be any problem when I use task 0 to calculate the ground state energy, but when I attempt to run my phonon superconductivity file, it presents the error "Error(fxcifc): response function unavailable for fxctype 20 0 0". I consulted the manual and noticed that the default value for fxctype,...