[Pw_forum] tetrahedra error

[Stefano de Gironcoli]

from the source code (PW/kpoint_grid.f90):
....
  do n=1,nks
     do nk=1,nkr
        if (equiv(nk).eq.n) go to 20
     end do
     !  this failure of the algorithm may indicate that the displaced grid
     !  (with k1,k2,k3.ne.0) does not have the full symmetry of the lattice
     call errore('tetrahedra','cannot remap grid on k-point list',n)
20   continue
  end do
....

which is indeed your case since grid  12 12 12 1 1 1 does not have the 
full hcp symmetry
try 12 12 12 0 0 1

stefano


Ben Hope wrote:

>Thanks for the recent advice on the Constrained VC relaxation
>
>On a different subject:
>
>I am trying out the procedure for calculating density of states (using
>dos.x). I am trying to do it for Cobalt.
>
>I have run the scf calculation successfully. When I do the next stage (as in
>example08), I get the following error message:
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from tetrahedra : error #        13
>     cannot remap grid on k-point list
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>I'm not sure what the problem is.
>
>Here is my input:
>
>&CONTROL
>
>                 calculation = 'nscf' ,
>
>                restart_mode = 'from_scratch' ,
>
>                  pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' ,
>
>                      prefix = 'Co',
>
>                   verbosity = 'high',
>
>/
>
>&SYSTEM
>
>                       ibrav = 4,
>
>                   celldm(1) = 4.738,
>
>                   celldm(3) = 1.62,
>
>                         nat = 2,
>
>                        ntyp = 1,
>
>                     ecutwfc = 30 ,
>
>                     ecutrho = 80 ,
>
>                       nspin = 2,
>
>   starting_magnetization(1) = 1.0,
>
>                 occupations = 'tetrahedra'
>
>/
>
>&ELECTRONS
>
>                 mixing_beta = 0.7,
>
>                    conv_thr = 1.0d-7
>
>/
>
>&IONS
>
>                     upscale = 10,
>
>/
>
>&CELL
>
>/
>
>ATOMIC_SPECIES
>
>   Co   58.93  Co.pbe-nd-rrkjus.UPF
>
>ATOMIC_POSITIONS {crystal}
>
>   Co      0.353333333    0.666666667    0.250000000    1  1  1
>
>   Co      0.666666667    0.333333333    0.750000000    1  1  1
>
>K_POINTS {automatic}
>
>  12 12 12   1 1 1
>
> 
>
>
>Any thoughts appreciated
>
>Ben
>     
>
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