KPOINTS

[rezorva]

Hi everyone,

Im trying to calculate the following system:


B C N
1.0
15.9790000916 0.0000000000 0.0000000000
0.0000000000 27.9549999237 0.0000000000
0.0000000000 0.0000000000 4.5999999046
17 122 17
Direct
0.423559010 0.399123996 0.500000000
0.270732999 0.399123996 0.500000000
0.347146004 0.474781007 0.500000000
0.270732999 0.550437987 0.500000000
0.347146004 0.626096010 0.500000000
0.423559010 0.550437987 0.500000000
0.499971002 0.474781007 0.500000000
0.576447010 0.399123996 0.500000000
0.652859986 0.474781007 0.500000000
0.729272008 0.399123996 0.500000000
0.729272008 0.550437987 0.500000000
0.652859986 0.626096010 0.500000000
0.576447010 0.550437987 0.500000000
0.499971002 0.626096010 0.500000000
0.576447010 0.701753020 0.500000000
0.423559010 0.701753020 0.500000000
0.270732999 0.701753020 0.500000000
0.194319993 0.071275003 0.500000000
0.117907003 0.096493997 0.500000000
0.041494999 0.071275003 0.500000000
0.499971002 0.071275003 0.500000000
0.423559010 0.096493997 0.500000000
0.347146004 0.071275003 0.500000000
0.270732999 0.146933004 0.500000000
0.270732999 0.096493997 0.500000000
0.194319993 0.172151998 0.500000000
0.117907003 0.146933004 0.500000000
0.041494999 0.222589999 0.500000000
0.041494999 0.172151998 0.500000000
0.805684984 0.071275003 0.500000000
0.729272008 0.096493997 0.500000000
0.652858973 0.071275003 0.500000000

But the calculate stopped, how many KPOINTS I need for this system?

[ccccc]

which calculation do you want to do?

[Venkatesh Botu]

if the above is a supercell, start of with the unit cell and use different k-point grids. your b-axis is very long so you will probably only need one k-point for that axis but the other two will need to be confirmed from where the values converge