[Wien] Total energy per particle

Z. Insepov insepov at anl.gov
Wed Mar 14 23:41:54 CET 2007


Dear all,
How to define the energy per particle from the result of optimization? I 
believe the result of optimization should be divided by the total number 
of particles in the system. Is that true? Where this information about 
the total number of particles in the basic cell is stored?

I am interested in total energy per particle/molecule of NbO.
Wien2k version 06/ ifort8.0 /w2web

Thanks,
Z. Insepov

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