[Pw_forum] Question about tests
Andreas.Kissavos at onera.fr
Tue Jan 15 14:30:22 CET 2008
after compiling, I ran most of the test included. example01 produced
identical results, while in example02, the Si Gamma point
calculation, everything is identical up to the inversion of the
dynamical matrix. After the inversion, my first 3 frequencies deviate
a bit from the reference ones:
My are 0.101977 [THz] while the reference is 0.093301 [THz]. Note
that everything is identical (to 6 decimals at least) before this.
The same thing occurs for all other examples where the dynamical
matrix is inverted, while all other examples produce perfect agreement.
I noticed that the examples were calculated with version 3.2, while
my calculations were performed with the latest one, 3.2.3. I also
note that there has been some problems with phonons earlier. My
question now is:
Has anything been changed with regards to this inversion between 3.2
and 3.2.3 that can account for the error I am getting?
I certainly hope so, since I am not too fond of the idea of having
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