ABINIT Discussion Forums

Dear All,

I am looking at the generation of lists of k-point sets in the lesson 3 of the tutorial (abinit-6.12.3). In abinit_home/tests/v2/t66.in, the Mg is bi-dimensional, whereas in 70.in, it is 3D. But these two inputs are almost the same. Please kindly let me know why it is bi-dimensional in t66.in.

jackychenp wrote:Dear All,

I am looking at the generation of lists of k-point sets in the lesson 3 of the tutorial (abinit-6.12.3). In abinit_home/tests/v2/t66.in, the Mg is bi-dimensional, whereas in 70.in, it is 3D. But these two inputs are almost the same. Please kindly let me know why it is bi-dimensional in t66.in.

Hi! Bi-dimensional doesn't mean it is 2D- both are 3D indeed. The input files differ from angdeg and acell.

When angdeg is missing (in t70.in), it will read rprim; while when rprim is also missing, it will use the default value
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

Therefore, but case have different angdeg indeed- one has 90 90 90 while the other has 90 90 110.

Hi ljludwig,

Thanks for your reply. In the output, the generated k-grids are different. In t66.out, only 2 dimensions of k-grids are variable (the third dimension of kptrlatt is always 0 0 1, the third dimension of shiftk is always 0 ), whereas in t70.out, all 3 dimensions of kptrlatt are variable. Actually the structure of t63.in is almost the same as that in t70.in. I don't know which parameter is used to control the variability of the third dimension of kptrlatt. So if I want to generate the optimized 3-D k grids for t63.in, what shall I do?

Input:
t63.in: acell 2*12.0d0 10.0d0
t70.in: acell 2*5.0d0 6.0d0

output:
t63.out:
Grid# kptrlatt shiftk kptrlen nkpt iset

1 1 0 0 5.0000E-01 1.2000E+01 1 1
0 1 0 5.0000E-01
0 0 1 0.0000E+00

2 2 0 0 5.0000E-01 2.4000E+01 1 1
0 2 0 5.0000E-01
0 0 1 0.0000E+00

3 3 0 0 5.0000E-01 3.6000E+01 3 1
0 3 0 5.0000E-01
0 0 1 0.0000E+00

4 4 0 0 5.0000E-01 4.8000E+01 4 1
0 4 0 5.0000E-01
0 0 1 0.0000E+00

5 5 0 0 5.0000E-01 6.0000E+01 7 1
0 5 0 5.0000E-01
0 0 1 0.0000E+00

6 6 0 0 5.0000E-01 7.2000E+01 9 1
0 6 0 5.0000E-01
0 0 1 0.0000E+00

7 7 0 0 5.0000E-01 8.4000E+01 13 1
0 7 0 5.0000E-01
0 0 1 0.0000E+00

8 8 0 0 5.0000E-01 9.6000E+01 16 1
0 8 0 5.0000E-01
0 0 1 0.0000E+00

t70.out:
Grid# kptrlatt shiftk kptrlen nkpt iset

1 1 0 0 5.0000E-01 5.0000E+00 1 1
0 1 0 5.0000E-01
0 0 1 5.0000E-01

2 2 0 0 5.0000E-01 6.0000E+00 1 1
0 2 0 5.0000E-01
0 0 1 5.0000E-01

3 2 0 0 5.0000E-01 1.0000E+01 1 1
0 2 0 5.0000E-01
0 0 2 5.0000E-01

4 3 0 0 5.0000E-01 1.2000E+01 3 1
0 3 0 5.0000E-01
0 0 2 5.0000E-01

5 3 0 0 5.0000E-01 1.5000E+01 6 1
0 3 0 5.0000E-01
0 0 3 5.0000E-01

6 4 0 0 5.0000E-01 1.8000E+01 6 1
0 4 0 5.0000E-01
0 0 3 5.0000E-01

7 4 0 0 5.0000E-01 2.0000E+01 6 1
0 4 0 5.0000E-01
0 0 4 5.0000E-01

8 5 0 0 5.0000E-01 2.4000E+01 12 1
0 5 0 5.0000E-01
0 0 4 5.0000E-01