[CPMD-list] What does energy EKINH mean?

[junwang]

Dear ALL:

Recently I am trying to do NPT simulation by CPMD. I am not sure whether ISOTROPIC CELL can be applied to a rectangular box? What does EKINH mean in the list of energies for each integration step? I knew EKINC represents the fictitious kinentic energy of the eletrons in a.u. But what about EKINH? Does it represent the fictitious kinentic energy of the cell in a.u.? However, CELL temperature is reported in Kelvin in the final averaged quantities.


Best regards,
Sincerely,
Jun WANG

Department of Chemistry
University of Nebraska-Lincoln
536 Hamilton Hall
Lincoln, NE 68588-0304
U.S.A.
E-mail:junwang at unlserve.unl.edu
       junwang at bigred.unl.edu