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

Tue Feb 5 16:48:46 GMT 2008

Dear Salvador,

The Fermi energy is defined by the leads calculation and it is taken as constant in the transport calculation. This means that in the transport calculation the number of particles can fluctuate (as opposed to a Siesta calculation, which fixes the number of particles and varies the Fermi energy).

In some versions of Smeagol the transmission coefficients are printed in an absolute energy scale (and therefore you have to know the value of Ef from the bulk calculation). In other versions (like yours) the transmission is printed vs. E-Ef, which means Ef is set to zero.

Victor

-------------------------------------------------------------
 Dr. Victor Manuel Garcia Suarez
 Research Assistant   | Tlf: 0044 - (0)1524 593 995
 Physics Department   | Fax: 0044 - (0)1524 844 037
 Lancaster University | e-m: v.garcia-suarez at lancaster.ac.uk
                      |      victor at condmat.uniovi.es
 Lancaster LA1 4YB    |      
 United Kingdom       |
 www: http://condmat.uniovi.es/victor
-------------------------------------------------------------

-----Original Message-----
From: smeagol-discuss-bounces at lists.tchpc.tcd.ie on behalf of Salvador Barraza-Lopez
Sent: Tue 2/5/2008 16:34
To: smeagol-discuss at lists.tchpc.tcd.ie
Subject: [Smeagol-discuss] Ef set to zero in smeagol runs

  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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