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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

10

7 10 10

Simulation Runs

1,252 Apr 2024

829 1221 1252

Overview
	Average	Total
Wall Clock Time	13.6 hours	22.1 days
CPU time	2.61 days	101.97 days
Interaction Time	12.7 minutes	8.25 hours