研究高压结构时,经常需考察同一结构在不同压力下的键长、晶格参数、体积及相对能量的变化,此时需要对所研究的结构在不同压力下进行优化。在优化前务必对KPOINTS进行测试:
问题:低压下经测试使能量收敛的k点也试用于高压下的结构优化吗?
对于下面的方式一产生的KPOINTS不行!原则上高压下经测试使能量收敛的k点可适用于低压。 因为,高压结构拥有更小的晶格参数,对应更长的k空间参数,若在高压下采用N1、N2、N3的数值分割k空间,且间隔足够密;则低压结构采用该k点进行优化时,对k空间的分割将更密(因为k空间长度小),能量将更容易收敛。
对于方式二产生的KPOINTS,由于空间的k mesh密度始终维持不变,则有可能低压下测试的KPOINS可能适用于高压,但仍需具体考察。以第二种KPOINYS产生方式为例,考察结果见下面“KPOINTS设置考察”。
1. KPOINTS产生方式之一
如下面的KPOINTS文件:
4x4x4 ! Comment
0 0 ! automatic generation of k-points
Monkhorst ! M use Monkhorst Pack
4 4 4 ! grid 4x4x4
0 0 0 ! shift (usually 0 0 0)
如该采用奇数分割,则可将Gamma点包含进来。
2. KPOINTS产生方式之二
Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Auto ! fully automatic
10 ! length (l)
KPOINTS文件最后一行即表示a linear k-point density of 20 A, 其含义为每1/A上的k点数,注意其单位为angstrom(A=1/(1/A)),对于绝缘体通常取20,金属通常取40。【低压下测试的k密度试用于高压相】
例如正空间a=3A,倒空间2pai/3=~2/A,即分割数为20;若在压力下a变为1.5A,则倒空间变为 2pai/1.5 ~ 4/A,则分割数为40;注意这是对倒空间上的三个矢量采用相等k密度进行分割,因此,视晶格参数不同,三个方向的分割数(subdivisions)可能不同。 该KPOINTS已经包含了Gama Point
As before, the first line is treated as a comment.
On the second line a number smaller or equal 0 must be specified. In theprevious section, this value supplied the number of k-points, a zero in this line activates the automatic generation scheme.
The fully automatic scheme, selected by the first character in the third line (’a’), generates G centered Monkhorst-Pack grids,where the numbers of subdivisions along each reciprocal lattice vector are given by
Symmetry is used tomap equivalent k-points to each other, which can reduce the total number of k-points significantly.
Usefulvalues for the length vary between 10 (large gap insulators) and 100 (d-metals).
3. KPOINTS产生方式之三
A slightly enhanced version, allows to supply the numbers for the subdivisions N1, N2 and N3 manually:
Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Gamma ! generate a