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