Vladan Stevanovic
2009-06-23 09:29:28 UTC
Dear Quantum-ESPRESSO users,
I am using QE for simulations of transition metal clusters. My question
is where the code places the vacuum level in such calculations
(nonperiodic systems in a big cell) ? To formulate differently, is it
possible to compare directly KS eigenvalues from different calculations ?
Thanks,
Vladan Stevanovic
---------------------------------------------
Assistant-doctorant
EPFL SB IRRMA-GE
PH H2 435 (B?timent PH)
Station 3
CH-1015 Lausanne
tel. : +41 (0)21 693 51 08
e-mail : vladan.stevanovic at epfl.ch
---------------------------------------------
I am using QE for simulations of transition metal clusters. My question
is where the code places the vacuum level in such calculations
(nonperiodic systems in a big cell) ? To formulate differently, is it
possible to compare directly KS eigenvalues from different calculations ?
Thanks,
Vladan Stevanovic
---------------------------------------------
Assistant-doctorant
EPFL SB IRRMA-GE
PH H2 435 (B?timent PH)
Station 3
CH-1015 Lausanne
tel. : +41 (0)21 693 51 08
e-mail : vladan.stevanovic at epfl.ch
---------------------------------------------