Excuse-me, but have u noticed that you cut off for all basis is ZERO?!
It means that all of your electrons are confined to the nucleous...
Sorry but, No. It means: use siesta heuristics (energy shift and split
norm) in order to determine the rc.
Regards,
Eduardo
all of then, n this
Dear Users
After setting all the enviroment variables in our dual-core machine, the
compilation process stops with this error:
ld: cannot find libmkl_intel.a
make: *** [siesta] Error 1
the ifort and mkl enviroment variables are ok
the ld.so.conf includes:
/opt/intel/fc/10.1.012/lib/
hi,
in the past few days i have been strugling to get siesta to
run in parallel on our xeon cluster. in this process a lot of
users gave me ideas. i appreciate their help and guidance. let
me share with you my experiences.
i used mpich2 loaded on a RHEL4 o/s.and intel compilers..
i
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