Activity for Farhad Jalali_Asadabadi
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Farhad Jalali_Asadabadi posted a comment on discussion Elk Users
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...
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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:...
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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...
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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...
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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...
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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...
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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
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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,...
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Hello everyone if anyone knows how to swich from the defunlt exchange corelation functional (PHYSICAL REVIEW LETTERS 125, 057001 (2020)) to the prevuse exchange corelation functional wich published in 2005 and named LM2005 after the latter paper in 2020, i really appreciate to let me know. thanks Farhad
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Hello Dear everyone my task (205)dynamical matrix run was crushed after several days of running. is it possible to resume the task run from the crash point or do I need to re-run it from the scratch please help me ill appreciate any responses Farhad
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Hello Tedjini congratulations and also thanks a lot for the sharing wish you the best
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Hello Dear everyone I need to know how to optimize q-point in my calculations in elk code, for example in the case of k-point I change it every time and calculate the ground state energy by task 0 and there I can pick my desired k-point in whatever the energy convergence accuracy I need. but doing such a thing for q-point convergence by energy is impossible because q-point does not affect the energy, it actually affects lambda that needs task 205, DYN, unlike task 0 task 205 takes a tremendous amount...
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Hello Everyone, I was trying to optimize my compound to get lattice parameter and bulk modulus as well as its pressure derivative. I have already done it manually by setting “task = 0” and running for several lattice parameters individually to find Total energies and volumes. Then we have prepared the “eos.in” file located in/elk-7.2.42/src/eos/ by including our calculated E and V. Finally, we run “eos” program and find our desired quantities in PATAM.OUT file. But I was wondering whether there is...
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Dear Andrew thank you very much, your answer helped me a lot, Best regards. Farhad
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Hello Dear everyone I need to determine kpoint for example for the convergence of the system for a case, the problem is here that every time to get a simple kpoint I have to run the whole program(task 0) from scratch. I want to know that is there any simpler way like WIEN2K code that has (kgen) for this mean or not? sincerely yours farhad
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