Dear all!
Before I run Cp.X, I have set the symmetry of crystal structure. So when I
run Cp.X ,is it necessary to set the "ibrav"? If I set the "ibrav", I always
get an error. %%%
Error in routine ortho (1):
ortho went bananas
Dear Paolo,When I use Gram-Schmidt, I am able to run cp.x .Before I run cp.x
,the atomic coordinate is orderd. But when I use Gram-Schmidt,I don't know why
the atomic coordinate is disorderd. That means the molecular structure is
disorderd.I try to change the input file description (reduce the
Dear all!
I am trying to run the cp.x for my system. But always get aerror messages:
**Error in routine ortho(1): ortho went bananas.** I have looked at the manal.
It show that if it doesn't convergereduce the timestep, or use options
ortho_max and ortho_eps. But no matter how i adjust