[Pw_forum] Supercell totlal energy

[Padmaja Patnaik]

Dear All

My calculation involves a zinc blend structure . To generate a supercell I have expanded the lattice constant 'a' twice in all direction. This I have done using Exciting code (also known as Elk code). Which gives the primitive cell involving 54 atoms out of this expanded cell. The scf calculation in Quantum Espresso gives the total energy for this cell. If I want total energy/unit cell then dividing the value with 8 (since supercell has 8 unit cells) will give the correct total energy per unit cell. Am I right?

Thanking you in advance,
Regards
Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110428/7ba33161/attachment.html>