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