Hi,
When I use a supercell containing 512 atoms to fit higher order force constants and output fourth order force constants in shengbte format, the following error is reported. Does this phenomenon stem from having too many force constants to store? In addition, I would like to ask you if there is a way to solve this problem?
_**_Force constants in a human-readable format : Zr-anhar.fcs
Input data for the phonon code ANPHON : Zr-anhar.xml
Third-order FCs in ShengBTE format : Zr-anhar.FORCE_CONSTANT_3RD
Caught an exception when trying to allocate 4-dimensional array
std::bad_alloc : Array shape = 24x1536x1536x1536
std::bad_alloc : Array size (MB) = 695784
Hi, When I use a supercell containing 512 atoms to fit higher order force constants and output fourth order force constants in shengbte format, the following error is reported. Does this phenomenon stem from having too many force constants to store? In addition, I would like to ask you if there is a way to solve this problem?
_**_Force constants in a human-readable format : Zr-anhar.fcs Input data for the phonon code ANPHON : Zr-anhar.xml Third-order FCs in ShengBTE format : Zr-anhar.FORCE_CONSTANT_3RD Caught an exception when trying to allocate 4-dimensional array std::bad_alloc : Array shape = 24x1536x1536x1536 std::bad_alloc : Array size (MB) = 695784
Best regards, Zhunyun
Originally posted by @ZhunyunTang in https://github.com/ttadano/alamode/discussions/210#discussioncomment-10511394