elastic_constants.xls

	B	C	D	E	F	G	H	I	K	L	M	N	O	P	Q	R
1		Spreadsheets for calculations of elastic constants with inputs and outputs of Quantum Espresso (QE)										Marcelo Falcão de Oliveira		marcelo.falcao@usp.br
2												EESC - USP
3	QE		root
4	Cell	0,993556900000000	-0,006797426000000	0,000621543000000
5	Parameters	-0,006989858000000	1,029954212000000	-0,005957893000000					Resultant	-0,00000036	0,00000171	0,00000397
6	(original)	0,000670396000000	-0,006111150000000	0,977311218000000					Stress	0,00000171	0,00000179	-0,00005606
7									(Ry/bohr3)	0,00000397	-0,00005606	-0,00000376
8	Strain >	exx	eyy	ezz	exy	exz	eyz						QE	-0,00000036	0,00000171	0,00000397
9		0	0	0	0	0	0,02						Stress	0,00000171	0,00000179	-0,00005606
10											s (GPa)		Output	0,00000397	-0,00005606	-0,00000376
11											0,005295782736		(Ry/bohr3)
12			F				FT				-0,0263318086		QE	0,00000000	0,00000000	0,00000000
13		1	0	0		1	0	0			0,05531150858		Stress	0,00000000	0,00000000	0,00000000
14		0	1	0,01		0	1	0,01			0,8246710561		Original	0,00000000	0,00000000	0,00000000
15		0	0,01	1		0	0,01	1			-0,05840071517		(Ry/bohr3)
16											-0,025154968
17
18	QE		F*root				e				s (GPa)
19	Cell	0,993556900000000	-0,006797426000000	0,000621543000000		0	0	0	0,005295782736	-0,0263318086	0,05531150858	0,8246710561	-0,05840071517	-0,025154968
20	Parameters	-0,006983154040000	1,029893100500000	0,003815219180000		0	0,00005	0,01
21	(strained)	0,000600497420000	0,004188392120000	0,977251639070000		0	0,01	0,00005
22
23							e
24							0
25							0,00005		Copy the values of s (green line) and e (gren column) and paste them
26			I				0,00005		into the respective lines and columns of the calculation spreadsheet.
27		1	0	0			0,02		Run 6 simulations to fill up the matrices in the calculation spreadsheet
28		0	1	0			0		or apply the necessary symetries when it is the case (see the references).
29		0	0	1			0
30
31										Disclaimer
32		References:								These spreadsheets are intended for education and research.
33		Stefaan Cottenier, Computing elastic constants by DFT: stress tensor procedure, 2018.								Use at your own risk.
34		https://www.compmatphys.org/wp-content/uploads/2022/09/elastic_constants_stress_tensor_procedure-1.pdf								You can share to others or modify them, but at your own risk.
35		Kelly, PA. Solid Mechanics Part I: An Introduction to Solid Mechanics, 2015.				(See Chapter 6)
36		https://pkel015.connect.amazon.auckland.ac.nz/SolidMechanicsBooks/Part_I/index.html
37		Man, CS., Huang, M. A Simple Explicit Formula for the Voigt-Reuss-Hill Average of Elastic Polycrystals with Arbitrary Crystal and Texture Symmetries. J Elast 105, 29–48 (2011)
38		https://doi.org/10.1007/s10659-011-9312-y
39		Mouhat, F., & Coudert, F. (2014, December 5). Necessary and sufficient elastic stability conditions in various crystal systems. Physical Review B.
40		https://doi.org/10.1103/physrevb.90.224104
41		Ranganathan, S. I., & Ostoja–Starzewski, M. (2008, August 1). Universal Elastic Anisotropy Index. Physical Review Letters.
42		https://doi.org/10.1103/physrevlett.101.055504
43		de Jong, M., Chen, W., Angsten, T. et al. Charting the complete elastic properties of inorganic crystalline compounds. Sci Data 2, 150009 (2015).
44		https://doi.org/10.1038/sdata.2015.9
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