Alma 发表于 2022-1-7 00:37:36

生成K点时用的Accuracy Levels是什么含义?

在生成K点时,用到的Accuracy Levels是指 Reciprocal Lattice Constants/k点数量吗?
下面的案例中,选择Accuracy Levels为0.01,但此时Reciprocal Lattice Constants/k点数量=0.8378/13=0.064。


-->> (01) Reading Structural Parameters from POSCAR File...
+-------------------------- Warm Tips --------------------------+
   * Accuracy Levels: Gamma-Only: 0;
                      Low: 0.06~0.04;
                      Medium: 0.04~0.03;
                      Fine: 0.02-0.01.
   * 0.03-0.04 is Generally Precise Enough!
+---------------------------------------------------------------+
Input Kmesh-Resolved Value (in Units of 2*PI/Angstrom):
------------>>
0.01
+-------------------------- Summary ----------------------------+
Reciprocal Lattice Vectors (in Units of 1/Angstrom):
       0.8377580410       0.0000000000       0.0000000000
       0.0000000000       0.7853981634       0.0000000000
       0.0000000000       0.0000000000       0.7391982714
Reciprocal Lattice Constants:   0.8378   0.7854   0.7392
Real-Space Lattice Constants:   7.5000   8.0000   8.5000
Size of K-Mesh:   13   12   12



vaspkit 发表于 2022-1-7 08:11:55

单位是0.01*2pi,所以0.8338/0.01/2pi=13.27,取整后13.
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