alejandrojuria / xatu Goto Github PK
View Code? Open in Web Editor NEWXatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
License: GNU General Public License v3.0
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
License: GNU General Public License v3.0
The Xatu executable crashes when it has to compute the absorption after the BSE calculation. For instance, the following command crashes:
./bin/xatu models/hBN.model excitonconfig/hBN_spinless.txt -a -m sparse
./bin/xatu models/hBN.model excitonconfig/hBN_spinless.txt -a -m davidson
It crashes with the following error:
xatu(8240,0x1fa956080) malloc: *** error for object 0xc649b1b: pointer being freed was not allocated
xatu(8240,0x1fa956080) malloc: *** set a breakpoint in malloc_error_break to debug
Most likely this is produced by a mismatch between the dimension of the matrix storing the eigenvectors (which for those methods is restricted to the number of states specified in the CLI, 8 by default), and the routine for the absorption, which expects the whole spectrum currently.
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