The ABINIT Users Mailing List ( CLOSED )

[rolf.oettking@etit.tu-chemnitz.de]

Hello all,

I have two questions concerning the calculation of phonon bands in hexagonal 
structures (alas, with abinit 5.2.4).

If I go along the lines of the tutorial with adjusted q-points, I readily 
receive the ddb-database, which i am able to merge (mrgddb). By execution of 
anaddb, I then receive the error message 

 invars9 : ERROR -
  The first list of wavevectors should not have non-analytical data.
  Action : correct the first list of wavevectors in the input file.

The respective list reads
  qph1l   0.0000000   0.0000000   0.0000000  1.0      !(gamma point)
...
  0.3333333   0.3333333   0.5000000  1.0      !(H-point)
...
  0.0000000   0.0000000   0.5000000  1.0      !(A-point)
...
  0.0000000   0.0000000   0.0000000  1.0      !(gamma-point)
...
  0.5000000   0.0000000   0.0000000  1.0      !(M-point)
...
  0.3333333   0.3333333   0.0000000  1.0      !(K-point)

brav is set to 1

shall I replace the vectors by 
0 0 0
1/3 1/3 1/2 ... ?

Thank you very much in advance

Best regards
Rolf