FFT problems for large cell
Alex Vozny
ovo... at gmail.com
Thu Aug 15 19:45:54 UTC 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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