[Pw_forum] problem using "ibrav" in cp.x

2016-11-28 Thread
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

Re: [Pw_forum] the error: "ortho went bananas" in cp.x run

2016-11-23 Thread
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

[Pw_forum] the error: "ortho went bananas" in cp.x run

2016-11-04 Thread
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