[Pw_forum] Calculating stable lattice parameter for non-cubic structure
efi dwi indari
efidwiindari at gmail.com
Thu Jan 21 07:49:27 CET 2016
I am now on my way in determining stable lattice parameter of both
orthorhombic and tetragonal structures. Previously everything was going
well when I calculated the cubic one as I obtained the U-curve from which I
got the value of stable lattice parameter which corresponds to the lowest
Yet, when I move forward to the orthorhombic and tetragonal ones and when I
varied one of the lattice parameters (while the other(s) remains constant),
I could not obtain the U-curve. Instead, I got a linear curve, with lower
total energy as I go to smaller lattice parameter. Does anyone have any
idea how to deal with this issue? I have already googled but unfortunately
not yet found any solution.
Any help would be really appreciated. Thank you in advance.
Efi Dwi Indari
Research assistant, Bandung Institute of Technology
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