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[交流] 【求助】表面能计算

我发表论文时表面能的计算公式是这样定义的:

The surface energy is defined as:
r=(Eslab(Me-Al)-n(Al)Ebulk(Al)-n (Me )Ebulk(Me) /2A (1)
whereEslab(Me-Al) is the total energy of Me-Al slab, while nAl and nMe are the number of Al and doped Me atoms per computational cell, and the and are the reference bulk total energy per atom, respectively. The factor 1/2 takes into account that the top and bottom of the slab are equivalent, and the A is the area of the Me-Al surface.
( )表示下标, 计算模型为5层原子，最底下一层固定，其余四层可以自由弛豫。
审稿专家提出意见说表面能的计算公式不对：
p.5 - the authors define their surface energy (equation (1)) by simply dividing the total energy difference by 2. This implies that both surfaces of the slab are equal, and that is presumably not true, sinceone side is relaxed and the other is not. A better way to calculate the surface energy would be to do acalculation on a static 5-layer slab and deduce the "static" surface energy in that manner. The energy
difference in equation (1) could then be adjusted for this static surface energy, and the division by 2 could be eliminated. I wouldn't expect this modification to significantly change the calculated surface energy trends, but it might change the quantitative values to some extent.
我没有看明白，他希望我怎么来计算这个表面能，希望看明白的给我建议，看怎么计算表面，怎么修改合适。谢谢。
附件为这问题的word，主要是论坛不能写公式。
请大家帮忙

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