DFTP Break down
Posted: Sun Oct 27, 2024 2:31 am
I'm running DFTP on 280 CPUs with 1024.0GB mem. VASP stop with following error
internal error in: hamil_lrf.F at line: 815
LRF_HAMIL internal error: the vector H(1)-e(1) S(1) |phi(0)> is not |
| orthogonal to |phi(0)> (-0.126, 0.008) 0.056
I have attached my input files
Best regards,
Ziqi