Dear user Please sign always your posts to the forum with name and scientific affiliation.
Yes, you are wasting your time and your calculation is likely never going to converge. Impossible to say more without seeing more details of your input file. HTH Giuseppe Quoting Jon G <[email protected]>: > I have a rather large unit cell(160 atoms that take up the entirety of the > space - symmetry doesn't let me shrink the cell as far as I know)... > > My question is: Should scf accuracy be going down with each iteration? I > don't have much experience on large systems and I'm wondering if I'm > wasting my time on this calculation(which is still ongoing). I've cherry > picked a few data points below to show you my dilemma. > > Iteration SCF accuracy: > 10th < 10.8 Ry > 20th < 14 Ry > 21st < 618 Ry > 50th < 644 Ry > 64th < 207Ry > 65th < 469 Ry -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
