[Wannier] error while running

[Jonathan Yates]

On 21 Feb 2012, at 21:51, Vivek Ranjan wrote:

> While running the wannierize part of the calculation, I got the following error:
> 
> Error in allocating m_matrix in overlap_read
> 
> Any hint for the cause of it....

I've never seen or had that error reported before. You haven't really given us much to work with. The more info you provide the greater the chance someone can help (eg running W90 as library or standalone. Does it fail with all compilers, or just one (and which one). What sort of system is it etc etc)

Let me make some wild guesses.

The precise line of code is
  allocate ( m_matrix( num_wann,num_wann,nntot,num_kpts),stat=ierr)
  if (ierr/=0) call io_error('Error in allocating m_matrix in overlap_read')

So one obvious way to trigger that error message is if m_matrix is too large to fit in the available RAM. That's actually pretty unlikely unless you have an immense system - and you can tell by checking the number of wannier functions (num_wann), number of kpoints (num_kpts) and noting that nntot cannot be greater than 12. Note also that wannier90 should print out a memory estimate in the wout file.

If this is not the issue - then possibly something has corrupted memory - and a bad version of lapack/blas is usually the cause.

Do other calculations work? What is special about the one that fails?



Jonathan


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