Dear S. Chakrabarti,It is clear with this information we can not help you.Send your original struct file (SnSe2.struct) along with all scf files related to C33 calculations as well as papers about elastic constants of SnSe2 compound. How have you calculated elastic constants of SnSe2??Have you optimized lattice parameters , Rkmax, number of kpoint and...?? What is your exchange-correlation?? Have you converged Charge and Energy??.... With best,Morteza
---------- Forwarded message --------- From: shamik chakrabarti <[email protected]> Date: Sun, 4 Aug 2024 at 14:02 Subject: Query regarding elastic constants of SnSe2 To: A Mailing list for WIEN2k users <[email protected]> Dear Wien2k users, I have simulated elastic constants of SnSe2 using IRElast Package interfaced with wien2k. I have obtained 5 constants as;c11=94.575, c12=27.192, c13=23.2555, c33=102.7 and c55=22.384 However, in literature, it is indicated that there are 6 constants;c11=111, c12=33.39, c13=33.08, c33 = 22.63, c44=44.48, c66= 38.80. My queries are ;(1) I have obtained c55 (with 5 constants) while literature shows c44 & c66 (with 6 constants). Why?(2) There is a big mismatch in the value of C33. Why? Looking forward to hearing from you. with regards, -- Dr. Shamik ChakrabartiResearch Fellow Department of PhysicsIndian Institute of Technology PatnaBihta-801103PatnaBihar, India -- Dr. Shamik ChakrabartiResearch Fellow Department of PhysicsIndian Institute of Technology PatnaBihta-801103PatnaBihar, India
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