Dear friend,
I built a cube (the atomic type B), dug up part of the B atom in the center to form a spherical hole, and filled the spherical hole with another kind of atom A, trying to solve the pressure formed by the A atom in the spherical hole region. However, the pressure calculation results are twice as high as those in the literature. I don't know what went wrong. The relevant specific instructions are as follows. how to calculate the pressure correctly.if you know, please tell me. Have a good day.
compute stress voidA stress/atom NULL compute stress1 voidA reduce sum c_stress[1] compute stress2 voidA reduce sum c_stress[2] compute stress3 voidA reduce sum c_stress[3] compute volum voidA voronoi/atom variable p equal -(${c_stress1}+${c_stress2}+${c_stress3})/（3.0*c_volum[1]）
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