changing kpoints

[tholme]

I'm running an LEPSILON=.TRUE. calculation, and during the calculation of the macroscopic dielectric constant, the program exits with an error. The error message is:
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
full Brillouine zone has changed 93 287

My supercell is orthorhombic with the lattice vectors:
Lattice vectors:

A1 = ( 3.8043087024, 0.0008274151, 0.0000000000)
A2 = ( -1.9032987293, -3.2939671486, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -6.2229199576)

I used automatic kpoint generation to come up with a 7x7x7 mesh centered at gamma. Here is my mesh:
Subroutine IBZKPT_HF returns following result:
==============================================

Found 287 k-points in 1st BZ
the following 287 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1
0.142857 0.000000 0.000000 2
0.285714 0.000000 0.000000 3
0.428571 0.000000 0.000000 4
0.285714 0.142857 0.000000 5
0.428571 0.142857 0.000000 6
-0.428571 0.142857 0.000000 7
-0.428571 0.285714 0.000000 8
0.000000 0.000000 0.142857 9
0.142857 0.000000 0.142857 10
0.285714 0.000000 0.142857 11
0.428571 0.000000 0.142857 12
0.285714 0.142857 0.142857 13
0.428571 0.142857 0.142857 14
-0.428571 0.142857 0.142857 15
-0.428571 0.285714 0.142857 16
-0.142857 0.285714 0.142857 17
-0.428571 -0.428571 0.142857 18
-0.285714 -0.428571 0.142857 19
-0.285714 -0.285714 0.142857 20
-0.142857 -0.142857 0.142857 21
0.000000 0.000000 0.285714 22
0.142857 0.000000 0.285714 23
0.285714 0.000000 0.285714 24
0.428571 0.000000 0.285714 25
0.285714 0.142857 0.285714 26
0.428571 0.142857 0.285714 27
-0.428571 0.142857 0.285714 28
-0.428571 0.285714 0.285714 29
-0.142857 0.285714 0.285714 30
-0.428571 -0.428571 0.285714 31
-0.285714 -0.428571 0.285714 32
-0.285714 -0.285714 0.285714 33
-0.142857 -0.142857 0.285714 34
0.000000 0.000000 0.428571 35
0.142857 0.000000 0.428571 36
0.285714 0.000000 0.428571 37
0.428571 0.000000 0.428571 38
0.285714 0.142857 0.428571 39
0.428571 0.142857 0.428571 40
-0.428571 0.142857 0.428571 41
-0.428571 0.285714 0.428571 42
-0.142857 0.285714 0.428571 43
-0.428571 -0.428571 0.428571 44
-0.285714 -0.428571 0.428571 45
-0.285714 -0.285714 0.428571 46
-0.142857 -0.142857 0.428571 47
0.000000 0.142857 0.000000 2
-0.142857 0.000000 0.000000 2
0.000000 -0.142857 0.000000 2
0.000000 0.285714 0.000000 3
-0.285714 0.000000 0.000000 3
0.000000 -0.285714 0.000000 3
0.000000 0.428571 0.000000 4
-0.428571 0.000000 0.000000 4
0.000000 -0.428571 0.000000 4
0.142857 0.285714 0.000000 5
-0.285714 -0.142857 0.000000 5
-0.142857 -0.285714 0.000000 5
0.142857 0.428571 0.000000 6
-0.428571 -0.142857 0.000000 6
-0.142857 -0.428571 0.000000 6
0.142857 -0.428571 0.000000 7
0.428571 -0.142857 0.000000 7
-0.142857 0.428571 0.000000 7
0.285714 -0.428571 0.000000 8
0.428571 -0.285714 0.000000 8
-0.285714 0.428571 0.000000 8
0.000000 0.142857 0.142857 10
-0.142857 0.000000 0.142857 10
0.000000 -0.142857 0.142857 10
0.000000 0.285714 0.142857 11
-0.285714 0.000000 0.142857 11
0.000000 -0.285714 0.142857 11
0.000000 0.428571 0.142857 12
-0.428571 0.000000 0.142857 12
0.000000 -0.428571 0.142857 12
0.142857 0.285714 0.142857 13
-0.285714 -0.142857 0.142857 13
-0.142857 -0.285714 0.142857 13
0.142857 0.428571 0.142857 14
-0.428571 -0.142857 0.142857 14
-0.142857 -0.428571 0.142857 14
0.142857 -0.428571 0.142857 15
0.428571 -0.142857 0.142857 15
-0.142857 0.428571 0.142857 15
0.285714 -0.428571 0.142857 16
0.428571 -0.285714 0.142857 16
-0.285714 0.428571 0.142857 16
0.285714 -0.142857 0.142857 17
0.142857 -0.285714 0.142857 17
-0.285714 0.142857 0.142857 17
0.428571 0.428571 0.142857 18
-0.428571 -0.285714 0.142857 19
0.285714 0.428571 0.142857 19
0.428571 0.285714 0.142857 19
0.285714 0.285714 0.142857 20
0.142857 0.142857 0.142857 21
0.000000 0.142857 0.285714 23
-0.142857 0.000000 0.285714 23
0.000000 -0.142857 0.285714 23
0.000000 0.285714 0.285714 24
-0.285714 0.000000 0.285714 24
0.000000 -0.285714 0.285714 24
0.000000 0.428571 0.285714 25
-0.428571 0.000000 0.285714 25
0.000000 -0.428571 0.285714 25
0.142857 0.285714 0.285714 26
-0.285714 -0.142857 0.285714 26
-0.142857 -0.285714 0.285714 26
0.142857 0.428571 0.285714 27
-0.428571 -0.142857 0.285714 27
-0.142857 -0.428571 0.285714 27
0.142857 -0.428571 0.285714 28
0.428571 -0.142857 0.285714 28
-0.142857 0.428571 0.285714 28
0.285714 -0.428571 0.285714 29
0.428571 -0.285714 0.285714 29
-0.285714 0.428571 0.285714 29
0.285714 -0.142857 0.285714 30
0.142857 -0.285714 0.285714 30
-0.285714 0.142857 0.285714 30
0.428571 0.428571 0.285714 31
-0.428571 -0.285714 0.285714 32
0.285714 0.428571 0.285714 32
0.428571 0.285714 0.285714 32
0.285714 0.285714 0.285714 33
0.142857 0.142857 0.285714 34
0.000000 0.142857 0.428571 36
-0.142857 0.000000 0.428571 36
0.000000 -0.142857 0.428571 36
0.000000 0.285714 0.428571 37
-0.285714 0.000000 0.428571 37
0.000000 -0.285714 0.428571 37
0.000000 0.428571 0.428571 38
-0.428571 0.000000 0.428571 38
0.000000 -0.428571 0.428571 38
0.142857 0.285714 0.428571 39
-0.285714 -0.142857 0.428571 39
-0.142857 -0.285714 0.428571 39
0.142857 0.428571 0.428571 40
-0.428571 -0.142857 0.428571 40
-0.142857 -0.428571 0.428571 40
0.142857 -0.428571 0.428571 41
0.428571 -0.142857 0.428571 41
-0.142857 0.428571 0.428571 41
0.285714 -0.428571 0.428571 42
0.428571 -0.285714 0.428571 42
-0.285714 0.428571 0.428571 42
0.285714 -0.142857 0.428571 43
0.142857 -0.285714 0.428571 43
-0.285714 0.142857 0.428571 43
0.428571 0.428571 0.428571 44
-0.428571 -0.285714 0.428571 45
0.285714 0.428571 0.428571 45
0.428571 0.285714 0.428571 45
0.285714 0.285714 0.428571 46
0.142857 0.142857 0.428571 47
0.000000 0.000000 -0.142857 9
-0.142857 0.000000 -0.142857 10
0.000000 -0.142857 -0.142857 10
0.142857 0.000000 -0.142857 10
0.000000 0.142857 -0.142857 10
-0.285714 0.000000 -0.142857 11
0.000000 -0.285714 -0.142857 11
0.285714 0.000000 -0.142857 11
0.000000 0.285714 -0.142857 11
-0.428571 0.000000 -0.142857 12
0.000000 -0.428571 -0.142857 12
0.428571 0.000000 -0.142857 12
0.000000 0.428571 -0.142857 12
-0.285714 -0.142857 -0.142857 13
-0.142857 -0.285714 -0.142857 13
0.285714 0.142857 -0.142857 13
0.142857 0.285714 -0.142857 13
-0.428571 -0.142857 -0.142857 14
-0.142857 -0.428571 -0.142857 14
0.428571 0.142857 -0.142857 14
0.142857 0.428571 -0.142857 14
0.428571 -0.142857 -0.142857 15
-0.142857 0.428571 -0.142857 15
-0.428571 0.142857 -0.142857 15
0.142857 -0.428571 -0.142857 15
0.428571 -0.285714 -0.142857 16
-0.285714 0.428571 -0.142857 16
-0.428571 0.285714 -0.142857 16
0.285714 -0.428571 -0.142857 16
0.142857 -0.285714 -0.142857 17
-0.285714 0.142857 -0.142857 17
-0.142857 0.285714 -0.142857 17
0.285714 -0.142857 -0.142857 17
0.428571 0.428571 -0.142857 18
-0.428571 -0.428571 -0.142857 18
0.285714 0.428571 -0.142857 19
0.428571 0.285714 -0.142857 19
-0.285714 -0.428571 -0.142857 19
-0.428571 -0.285714 -0.142857 19
0.285714 0.285714 -0.142857 20
-0.285714 -0.285714 -0.142857 20
0.142857 0.142857 -0.142857 21
-0.142857 -0.142857 -0.142857 21
0.000000 0.000000 -0.285714 22
-0.142857 0.000000 -0.285714 23
0.000000 -0.142857 -0.285714 23
0.142857 0.000000 -0.285714 23
0.000000 0.142857 -0.285714 23
-0.285714 0.000000 -0.285714 24
0.000000 -0.285714 -0.285714 24
0.285714 0.000000 -0.285714 24
0.000000 0.285714 -0.285714 24
-0.428571 0.000000 -0.285714 25
0.000000 -0.428571 -0.285714 25
0.428571 0.000000 -0.285714 25
0.000000 0.428571 -0.285714 25
-0.285714 -0.142857 -0.285714 26
-0.142857 -0.285714 -0.285714 26
0.285714 0.142857 -0.285714 26
0.142857 0.285714 -0.285714 26
-0.428571 -0.142857 -0.285714 27
-0.142857 -0.428571 -0.285714 27
0.428571 0.142857 -0.285714 27
0.142857 0.428571 -0.285714 27
0.428571 -0.142857 -0.285714 28
-0.142857 0.428571 -0.285714 28
-0.428571 0.142857 -0.285714 28
0.142857 -0.428571 -0.285714 28
0.428571 -0.285714 -0.285714 29
-0.285714 0.428571 -0.285714 29
-0.428571 0.285714 -0.285714 29
0.285714 -0.428571 -0.285714 29
0.142857 -0.285714 -0.285714 30
-0.285714 0.142857 -0.285714 30
-0.142857 0.285714 -0.285714 30
0.285714 -0.142857 -0.285714 30
0.428571 0.428571 -0.285714 31
-0.428571 -0.428571 -0.285714 31
0.285714 0.428571 -0.285714 32
0.428571 0.285714 -0.285714 32
-0.285714 -0.428571 -0.285714 32
-0.428571 -0.285714 -0.285714 32
0.285714 0.285714 -0.285714 33
-0.285714 -0.285714 -0.285714 33
0.142857 0.142857 -0.285714 34
-0.142857 -0.142857 -0.285714 34
0.000000 0.000000 -0.428571 35
-0.142857 0.000000 -0.428571 36
0.000000 -0.142857 -0.428571 36
0.142857 0.000000 -0.428571 36
0.000000 0.142857 -0.428571 36
-0.285714 0.000000 -0.428571 37
0.000000 -0.285714 -0.428571 37
0.285714 0.000000 -0.428571 37
0.000000 0.285714 -0.428571 37
-0.428571 0.000000 -0.428571 38
0.000000 -0.428571 -0.428571 38
0.428571 0.000000 -0.428571 38
0.000000 0.428571 -0.428571 38
-0.285714 -0.142857 -0.428571 39
-0.142857 -0.285714 -0.428571 39
0.285714 0.142857 -0.428571 39
0.142857 0.285714 -0.428571 39
-0.428571 -0.142857 -0.428571 40
-0.142857 -0.428571 -0.428571 40
0.428571 0.142857 -0.428571 40
0.142857 0.428571 -0.428571 40
0.428571 -0.142857 -0.428571 41
-0.142857 0.428571 -0.428571 41
-0.428571 0.142857 -0.428571 41
0.142857 -0.428571 -0.428571 41
0.428571 -0.285714 -0.428571 42
-0.285714 0.428571 -0.428571 42
-0.428571 0.285714 -0.428571 42
0.285714 -0.428571 -0.428571 42
0.142857 -0.285714 -0.428571 43
-0.285714 0.142857 -0.428571 43
-0.142857 0.285714 -0.428571 43
0.285714 -0.142857 -0.428571 43
0.428571 0.428571 -0.428571 44
-0.428571 -0.428571 -0.428571 44
0.285714 0.428571 -0.428571 45
0.428571 0.285714 -0.428571 45
-0.285714 -0.428571 -0.428571 45
-0.428571 -0.285714 -0.428571 45
0.285714 0.285714 -0.428571 46
-0.285714 -0.285714 -0.428571 46
0.142857 0.142857 -0.428571 47
-0.142857 -0.142857 -0.428571 47

Before execution, the code prints a warning:
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
| |
-----------------------------------------------------------------------------


(after Linear response G [H, r] |phi> in all 3 directions and Linear response to external field (no local field effect) in all 3 directions, the code exits just after entering the calculation of: Linear response to external field, progress :
Direction: 1)


Can anyone help with this problem? Many thanks.

[alex]

It's already written in the warning:
"shift your grid to Gamma (G) (e.g. required for hex or fcc lattice)"

So put Gamma in the KPOINTS file for a gamma centred mesh ...

alex

[tholme]

But this is already a gamma centered grid. Look at my first kpoint:
0.000000 0.000000 0.000000 1