[Pw_forum] Conergence Delay

[Elliot Menkah]

Hello Everyone,
I have this relax calculation running on 16 cores. Its been running for 
the past 73 days. Below is the status of the job when i open the output 
file.
Can anyone please help me understand the interpretation as to when it 
would converge. Especially the non-human-readable iteration number.

iteration #***     ecut=    60.00 Ry     beta=0.20
      Davidson diagonalization with overlap
      ethr =  4.68E-11,  avg # of iterations =  3.4

      negative rho (up, down):  0.229E-04 0.227E-04

      total cpu time spent up to now is  5498418.9 secs

      total energy              =   -3906.86845896 Ry
      Harris-Foulkes estimate   =   -3906.86845896 Ry
      estimated scf accuracy    <       0.00000077 Ry


Kind Regards,

Elliot

-- 
Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058


Alt. Email: elliotsmenkah at gmail.com
                 elliotsmenkah at hotmail.com

webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754