FFT problems for large cell

Alex Vozny ovo... at gmail.com
Thu Aug 15 21:45:54 CEST 2013


Hi I am encountering a problem when trying to increase a unit cell size.
I study a CuO slab 
    &CELL
      ABC 18.4979  18.4979  70.
      ALPHA_BETA_GAMMA 90.0 90.0 120.0
    &END CELL
It works fine for this geometry.

Then I want to add another slab and increase the unit cell in Z to 110 Ang
The program crashes with 
 *** ERROR in fft_radix_operations (MODULE fft_tools) ***
 ********************************************************
 *** Index to radix array not found. ***
 *** Program stopped at line number 299 of MODULE fft_tools ***
(and repeats this many times).

What can I do to fix it?
I tried to run on up to 2048 cores so I don't think it is a memory issue?

Thanks.
Alex.
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