[Pw_forum] tetrahedra error

[Ben Hope]

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