Re: [SIESTA-L] Valence configuration of samarium

2008-04-09 Thread Eduardo Anglada
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

[SIESTA-L] compiling error

2008-04-09 Thread Ricardo Faccio
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/

Re: [SIESTA-L] compiling error

2008-04-09 Thread Prof. Sushil Auluck
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