Elk Tutorial

Elk Tutorial contains a number of exercises for DFT calculations with Elk code. Each exercise is a detailed step-by-step tutorial and is provided with a supplementary materials and video guide. Supplementary materials contain crystallographic information, input files and results of calculations. Video guides could be downloaded as a separate video files or watched at Youtube channelElk Tutorial and supplementary materials are licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License and use the following citation: V.V. Romaka, Elk Tutorial, 2016. Comments, suggestions, and requests are welcome and should be sent to vromaka@gmail.com (V.V. Romaka).


Exercise 1

In this exercise you will learn how to prepare the crystal structure and input files of white and gray Sn for ground state energy calculations.

Exercise 1 (PDF)
Supplementary materials (ZIP), (Drive)
Video tutorial (MP4) (Youtube)




Exercise 2

In this exercise you will learn how to calculate, plot and analyze the density of states (DOS) for Ge and Pb.

Exercise 2 (PDF)
Supplementary materials (ZIP), (Drive)
Video tutorial (MP4) (Youtube)




Exercise 3

In this exercise you will learn how to calculate and visualize the distribution of the charge density and electron localization function (elf) of Si.

Exercise 3 (PDF)
Supplementary materials (ZIP), (Drive)
Video tutorial (MP4) (Youtube)




Exercise 4

In this exercise you will learn how to automatically optimize lattice parameters of MgB2.

Exercise 4 (PDF)
Supplementary materials (ZIP), (Drive)
Video tutorial (MP4) (Youtube)


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