force tensor error? - Githubissues

i dont know know if i'm using this wrong but trying to use general force tensor and it gives the following error:

  Hamiltonian pair data:
    atom types:     1     1
    number of interactions:      1
    distance    value
     1  0.10000000E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.10000000E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.10000000E-02
  Neighbors for atom types:     1     1 with   1 distances
    Distance   1 with     2 entries and length  1.000000
      Atom indices:   1   1    Difference vector: -1.0000000000  0.0000000000  0.0000000000
      Atom indices:   1   1    Difference vector:  1.0000000000  0.0000000000  0.0000000000
WARNING: Values are very small in the matrix
Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
STOP DET=0 matrix found and can not be inverted

Tried to look at source code but have no idea what it's doing. input:

simulation molecular_dynamics

force_tensor
1 1 1 1.0d-3 0.0d0 0.0d0 0.0d0 1.0d-3 0.0d0 0.0d0 0.0d0 1.0d-3 1.0 0.0 0.0 #1 1 1 Fxx Fxy Fxz Fyx Fyy Fyz Fzx Fzy Fzz Rx Ry Rz

atomtypes  1
Na  0.0 0.01 47.0 T 0 ##atom type: name, magnetic moment (in muB), charge (in units of electronic charge), mass (atomic mass unit), displacement, number TB-orb

atoms 1
Na   0.0  0.0   0.0

# parameters of the lattice
Periodic_log .T. .F. .F.
Nsize 50 1 1
alat 1.0 1.0 1.0
lattice
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#input for the dynamic
integration 2  (1: simple integration 2:Heun  3: SIB ) 
timestep 10 (fs)
duration 1 (in units of dt)

bertdupe / Matjes

force tensor error? #134