Dear All, I use Quantum Espresso. I want to optimize the structure of the carbon nanotube using the vc-relax. I got confused about how to fix cell_dofree here.
For 3D, cell_dofree = 'all' or comment or no need to define. For 2D, cell_dofree = '2Dxy' is defined, and '2Dxy' allows change in the x and y directions. But, what should it be in the case of nanotubes or 1D? Tell me also about cell_dofree = 'z', as it says that only the z component of axis 3 (v3_z) is moved. Then what about the movement in v1_z and v2_z?
Please tell me about this and clarify my concepts. If you need any further information, let me know.
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