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Units of output energy and force

Posted: Sat Jul 31, 2010 7:22 pm
by gpanchap
Dear Francois,

Is the default etotal and etotal_int in the utput file in Ry while the default forces in Ha/Bohr ? Thanks.

Re: Units of output energy and force

Posted: Sun Aug 01, 2010 5:00 am
by fgygi
The energies in the output are in Hartree (i.e. <etotal> <etotal_int> <ekin> <ecoul> etc..).
The ionic forces are in Hartree/Bohr.
The eigenvalues (i.e. within <eigenvalues> .. </eigenvalues>) are in electron-volt.