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

[Garcia-Suarez, Victor]

By the way, if Ef is printed as 0.000 during the iterations it doesn't mean it is that value, this is a small bug. As said, the value that Smeagol uses is given by the bulk calculation.

-------------------------------------------------------------
 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



_______________________________________________
Smeagol-discuss mailing list
Smeagol-discuss at lists.tchpc.tcd.ie
http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss