I have some bulk system and want to calculate elastic constants (C11, C44,C13). The examples/elastic directory contains example input scripts. I have modified init.mod and potential.mod keeping the input script unchanged. After running it I’m getting the following error : ERROR: Cannot change box tilt factors for orthogonal box (…/change_box.cpp:251).
Can you give me some hints how to solve this and generate the elastic constants.
Thank you
I have some bulk system and want to calculate elastic constants (C11,
C44,C13). The examples/elastic directory contains example input scripts. I
have modified init.mod and potential.mod keeping the input script unchanged.
After running it I'm getting the following error : ERROR: Cannot change
box tilt factors for orthogonal box (../change_box.cpp:251).
Can you give me some hints how to solve this and generate the elastic
constants.
your initial box box is orthorhombic, but should be triclinic with
tilt factors 0.0 0.0 0.0.
axel.