Grid denisty
Posted: Mon Dec 07, 2020 7:47 am
Hello,
Is there anyway to set the grid (mesh) density in the input file?
Thank you.
Is there anyway to set the grid (mesh) density in the input file?
Thank you.
ecut and the size of the unit cell cell. The size can be printed using the status command after setting the values of cell and ecut:Code: Select all
[qbox] set cell 20 0 0 0 20 0 0 0 20
<unit_cell
a="20.00000000 0.00000000 0.00000000 "
b="0.00000000 20.00000000 0.00000000 "
c="0.00000000 0.00000000 20.00000000 " />
[qbox] set ecut 60
[qbox] status
<np0v> 112 </np0v> <np1v> 112 </np1v> <np2v> 112 </np2v>
<wf ecut="30.00000000" nspin="1" nel="0" nempty="0">
<cell a="20.000000 0.000000 0.000000"
b="0.000000 20.000000 0.000000"
c="0.000000 0.000000 20.000000"/>
reciprocal lattice vectors
0.314159 0.000000 0.000000
0.000000 0.314159 0.000000
0.000000 0.000000 0.314159
<refcell a="0.000000 0.000000 0.000000"
b="0.000000 0.000000 0.000000"
c="0.000000 0.000000 0.000000"/>
<grid nx="56" ny="56" nz="56"/>
<slater_determinant kpoint="0 0 0" size="0">
sdcontext: 1x1
basis size: 31335
c dimensions: 31335x0 (31335x1 blocks)
<density_matrix form="diagonal" size="0"/>
</slater_determinant>
</wf>
<vcm> 0.000000 0.000000 0.000000 </vcm>
<np0v> etc.), and the wave function grid is 56x56x56 (element <grid>).