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Elastic Constants with DFT

By Robert Joseph Appleton¹; Chukwuma Ezenwata¹; Kat Nykiel¹; Ching-Chien Chen¹; Saswat Mishra¹; Alejandro Strachan¹

1. Purdue University

Using quantum espresso to compute the stresses associated with different strain states and fitting the elastic tensor.

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Version 1.4 - published on 10 Apr 2024

doi:10.21981/Y6GH-NN81 cite this

Open source: license | download

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Usage

World usage

Location of all "Elastic Constants with DFT" Users Since Its Posting

Cumulative Simulation Users

9

7 9

Simulation Runs

1,219 Mar 2024

829 1219

Overview
	Average	Total
Wall Clock Time	14.01 hours	20.42 days
CPU time	2.91 days	101.9 days
Interaction Time	13.88 minutes	8.1 hours