[交流] 结构优化与静态计算的能量相差1.4eV，怎么可能呢？

25楼: Originally posted by Illusionist at 2013-03-19 14:48:36
• For semiconductors or insulators use the tetrahedron method (ISMEAR=-5), if the cell is too large (or if you use only a
single or two k-points) use ISMEAR=0 in combination with a small SIGM ...

2楼: Originally posted by Lathander at 2013-03-15 07:07:18
体积变化了，basis set不一样了，wavefunction不一样了，等等