QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on May 8, 2011, 03:52

Title: Question about the energy in ATK 2008
Post by: fangyongxinxi on May 8, 2011, 03:52

Dear Sir,
I use ATK 2008 calculated the energy of one Ti atom 
and got the results as blow,
# ----------------------------------------------------------------
# El. Kinetic Energy      = 153.6410 eV
# NL Energy               = -70.0527 eV
# dEna                    = 0.8328 eV
# dUscf                   = 0.0096 eV
# XC Energy               = -248.1655 eV
# ENA                     = 21.0236 eV
# Eions                   = -150.2078 eV
# ----------------------------------------------------------------

the EI.Kinetic Energy is ok, but the meaning of the other energies, I don't know.
I wonder what's the meaning of the following energy means , or where can I get such knowledge.


Thank you.






# ----------------------------------------------------------------
# Total Energy           = -292.9191 eV
# Potential Energy       = -292.9191 eV
# Ion Kinetic Energy     = 0.0000 eV
# ----------------------------------------------------------------
# NumOrb: Energy of system
# ----------------------------------------------------------------
# Charge                  = 4.0000
# Band Structure Energy   = -13.2357 eV
# ----------------------------------------------------------------
# El. Kinetic Energy      = 153.6410 eV
# NL Energy               = -70.0527 eV
# dEna                    = 0.8328 eV
# dUscf                   = 0.0096 eV
# XC Energy               = -248.1655 eV
# ENA                     = 21.0236 eV
# Eions                   = -150.2078 eV
# ----------------------------------------------------------------
# Electron kinetic energy = 153.6410 eV
# Electrostatic energy    = -198.3946 eV
# Exchange-corr. energy   = -248.1655 eV
# ----------------------------------------------------------------
# Total potential energy  = -292.9191 eV
# ----------------------------------------------------------------
Total energy
-292.91905121 eV

Title: Re: Question about the energy in ATK 2008
Post by: zh on May 8, 2011, 04:50

To understand the components of total energy, you may look at the expression of total energy, e.g., the following  paper:
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter 14, 2745 (2002)