[Pw_forum] error in generate kpoint

[Paolo Giannozzi]

On Mon, 2014-08-18 at 09:48 +0430, fataneh bostan afroz wrote:

> I want  to generate kpoint by using kpoints.x functional 

"function", maybe?

>  for 36 36 24 mesh but I had this error

> bravais lattice  >> 4
>      filout [mesh_k]  >> kpiont
>      enter celldm(3)  >> 1.6
>      mesh: n1 n2 n3   >> 36 36 18
>       20000
> %%%%%%
>      Error in routine kpoints (1):
>      nptx too small for this mesh
> %%%%%%

$ grep nptx PW/tools/*f90
PW/tools/kpoints.f90:  integer, parameter :: nptx=20000
PW/tools/kpoints.f90:  real(dp) ::  celldm(6), xk(3,nptx), xkw(nptx),
omega
PW/tools/kpoints.f90:  integer  ::  k(3,nptx), kw(nptx), ieq(nptx),
i,j,l, n1,n2,n3
PW/tools/kpoints.f90:  if(nptot.gt.nptx) then
PW/tools/kpoints.f90:     write(*,'(5x,i6)') nptx
PW/tools/kpoints.f90:     call errore('kpoints','nptx too small for this
mesh',1)

The kpoints.f90 code is not very sophisticated: it uses fixed-dimension
arrays with maximum dimension "nptx". Just increase the value of nptx,
recompile

P.

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222