Skip to content

KPoints run broke from Octopus 15.0 to 15.1 (at least the tutorial)

Octopus 15.1 fails with the message

**************************** FATAL ERROR *****************************
*** Fatal Error (description follows)
*--------------------------------------------------------------------
* Internal error: could not find symmetric partner for atom number     2
* with symmetry operation number   2.
**********************************************************************

when running the inp file (from the tutorial https://octopus-code.org/documentation/15/tutorial/periodic_systems/periodic_systems/)

CalculationMode = gs

PeriodicDimensions = 3

Spacing = 0.5

a = 10.18
%LatticeParameters
 a | a | a
%

%LatticeVectors
 0.0 | 0.5 | 0.5
 0.5 | 0.0 | 0.5
 0.5 | 0.5 | 0.0
%

%ReducedCoordinates
 "Si" | 0.0 | 0.0 | 0.0
 "Si" | 1/4 | 1/4 | 1/4
%

nk = 2
%KPointsGrid
  nk |  nk |  nk
 0.5 | 0.5 | 0.5
 0.5 | 0.0 | 0.0
 0.0 | 0.5 | 0.0
 0.0 | 0.0 | 0.5
%
KPointsUseSymmetries = yes

ExtraStates = 1
%Output
 dos
%

With Octopus 15.0 the run does not fail.