[Wannier] Error in allocating wann_func in plot_wannier
jonathan.yates at materials.ox.ac.uk
Wed Jul 29 11:47:11 CEST 2009
On 29 Jul 2009, at 09:34, Sumanta Bhandary wrote:
> Dear W90 users,
> I am new to wannier and trying to do parallel
> calculation . But the calculation stops saying ""Error in allocating
> wann_func in plot_wannier" . Could you please give me any suggestion ?
Firstly, wannier90 is not a parallel program. It is fine to run your
original ab-initio program in parallel - but then you should run
wannier90 in serial.
The error message means the program is running out of RAM when it
tries to form the wannier functions on a regular grid for plotting.
There are various things that can reduce the memory (actually, try
running in serial first - that could be the problem).
1- The size of the grid. An important keyword is
wannier_plot_supercell. The userguide and tutorial will explain this.
If you're using pw2wannier90 (ie QE) then there is a logical flag
reduce_unk which reduces the density of the grid by half (so memory by
2- The number of wannier functions to plot at one time. By default we
plot all of them. Use wannier_plot_list to plot a subset.
Department of Materials, University of Oxford, Parks Road, Oxford, OX1
tel: +44 (0)1865 283225 http://users.ox.ac.uk/~oums0549/
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