[Pw_forum] DOS calculation for hexagonal Ge2Sb2Te5 (GST)

[Paolo Giannozzi]

On Sep 25, 2011, at 20:07 , henry odhiambo wrote:

> from read_rho_xml : error # 1
> dimensions do not match

the FFT dimensions in scf and non-scf calculations must be the same.
This implies that you should use the same cutoff(s) with the same cell.

Note that different FFT libraries have different restrictions on allowed
FFT dimensions.  If you want to perform the non-scf calculation from
scf data produced by a different machine, you may need to explicitly
set the FFT dimensions in input

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222