[Wannier] memory usage issue during wannierise

[Xiegang Zhu]

Dear All,

Recently I was using vasp and wannier90 to generate the MLWFs for Bismuth
(two atoms in the Rhombohedral lattice). The calculations were done on my
laptop (Ubuntu 12.04 64bit) with i7 intel processor and 8G memory.

What confused me a lot was the huge memory usage during the convergence
calculation during the wannierise process. The memory that wannier90.x used
just increased very quickly until my laptop halted. I am wondering whether
this is just because I do not have enough memory for my laptop or if there
is some funny mechanism that prevents the release of the memory during the
calculaton.

Here I also post the *.win fill as follows:
----------------------------------------------------------------------------------------
        num_wann    = 16
       num_bands    = 30
    dis_num_iter     = 2000
        num_iter       = 1000

begin projections
Bi: s
Bi: p
end projections

spinors = .true.

begin unit_cell_cart
     2.6450993     0.0000000     4.0554329
    -1.3225496     2.2907232     4.0554329
    -1.3225496    -2.2907232     4.0554329
end unit_cell_cart

begin atoms_cart
Bi       0.0000000     0.0000000     0.0029256
Bi       0.0000000     0.0000000     5.6933354
end atoms_cart

mp_grid =    17    17    17

begin kpoints
      0.000000000000      0.000000000000      0.000000000000
       ......
end kpoints
----------------------------------------------------------------------------------------

Any help or suggestion will be greatly appreciated.

Best regards,

Xiegang

-- 
Xiegang Zhu
Department of Physics and Astronomy
Aarhus University
Ny Munkegade 120, Building 1520
8000 Aarhus C
Denmark
Phone: +45  91 19 37 00
E-mail: zhuxg02 at gmail.com
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