回复: The difference between compute pressure andcompute stress/atom

Hi Axel,

Thank you for your pertinent suggest, the unit is GPa. But you say that “the documentation for compute stress/atom gives an example how correctly compute the total pressure from compute stress/atom”, is this means that first calculate the total pressure through the “compute stress/atom”, as follows,

compute strs all stress/atom
compute p all reduce sum c_strs[1] c_strs[2] c_strs[3]
variable press equal “-(c_p[1]+c_p[2]+c_p[3])/(3*vol)”

but how to calculate the component of v_press, as v_press is scalar.

I don’t know if it is right with what i understand.

Best wishes!