[Smeagol-discuss] Ef set to zero in smeagol runs

[Chao Cao]

Hi,
I would say this E_f is wrong. The actual E_f should be the one in the 
leads output file.


Chao Cao

Salvador Barraza-Lopez wrote:
>   Dear smeagol users,
>   I would like to ask the reason for the Ef to be equal to zero in smeagol 
> runs. In siesta runs, this number gets to change as the iterations 
> proceed. Could you please explein what is the motivation, reason for 
> keeping it equal to zero? Thank you in advance.
>
> siesta: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)   dDmax  Ef(eV)
> siesta:    1   -74901.5971   -75029.1956   -75029.1956  1.7097  0.0000
> timer: Routine,Calls,Time,% = IterSCF        1    6855.854  96.64
> siesta:    2   -74965.5864   -75020.2557   -75020.2557  0.7821  0.0000
>
>
>
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-- 
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.