Elastic constants calculation - WIEN 2k

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MANDATORY CONDITIONS:In any publication in the scientific literature please reference the program as follows:M. Jamal, Hex-elastic, http://www.wien2k.at/reg_user/unsupported/cubic-elast/ (2012).ACKNOWLEDGMENTI gratefully appreciate B.Z. Yanchitsky for fruitful discussions , P. Blaha and S. JalaliAsadabadi for suggestions, and Carol Phillips for editing.For suggestions or bug reports please contact the author by email:m_jamal57@yahoo.com2
1- IntroductionHex-elastic is a Package for finding elastic constants of hexagonal symmetries withWien2k. This Package calculates elastic constants by second-order derivative ( E”(δ) ) ofPolynomial fit ( E=E(δ) ) of Energy vs. strains (δ) at zero strain (δ =0). This called energyapproach [1].2- Background theory 2 (energy approach)Elastic constants are defined by means of a Taylor expansion of the total energyfor the system, with respect to a small strain ( ) of the lattice. In this Package weconsider the hexagonal crystal structure, which is spanned by three vectors, , and .The Bravais lattice vectors are normally written in a matrix form, i.e.:The distortion of the lattice ( ) is expressed by multiplying with asymmetric ( ) distortion matrix i.e. ( ), which iswritten as,And in Voigt notation ( It is often convenient t o change to the Voigt notation inorder to reduce the number of indices. The Voigt notation replaces 1,2, 3, (and ) 4, (and ) 5, (and ) 6 )3
Page 1: IR ELAST+WIEN2kA Package for calcul
Page 5 and 6: and the energy for this distortion
Page 7 and 8: 3- File structure and program flowT
Page 9 and 10: if (-e cscl.clmsum && \! -z cscl.cl
Page 11 and 12: Calls the H_ana_elastc_lapw program
Page 13 and 14: 4 - Elastic constants calculation1.
Page 15 and 16: “COMMAND RUN” commands for maki
Page 17 and 18: Analyze done.....Do you want a hard
Page 19 and 20: 0.010000 -3415.2736520.020000 -3415
Page 21 and 22: Prediction VOIGT Young modulus by u
Page 23 and 24: 5- Installation of the Hex-elastic
Page 25 and 26: If you view the OPTIONS file of the
Page 27 and 28: If you view the .bashrc file you ca

Elastic constants calculation - WIEN 2k

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