Hello,
They differences aren't really big, it's a relaxation and the final
coordinates are
almost identical. Also the optimization flags differ (-02 vs -O3).
Regards,
Eduardo
On 08/03/2007, at 12:01, bipul rakshit wrote:
hello siesta user,
i just install the new package of siesta 2.0.1 and then try to
compare the results get from siesta2.0 for Sn(Tin).
i find there is a differnce in the results, like in total energy.....
I compile both the packages with the same ifort complier and mkl
libraries...
here i also send the output files from the two packages...
can anybody tell me why is the difference
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<sn.out-2.0>
<sn.out-2.0.1>
