Hi, Bin Shao, There seem to be no error or warning messages shown in your email. After a quick scan to your input file, I found the settings of basis vectors may need your attention.
> %block LatticeVectors > 0.50000 0.500000 0.500000 > 0.50000 -0.500000 0.500000 > 0.50000 0.500000 -0.500000 > %endblock LatticeVectors But this may not be relevant to the unexpected stop of SIESTA. Cheers, Haibo
