Dear Cao Why do you think that this is a problem? "Davidson" is the standard diagonalization algorithm of electronic degrees of freedom... I suggest accurate reading of the QE manual... HTH Giuseppe
On Tuesday 15 November 2011 09:14:45 Cao TF wrote: > Dear QE users > I am relaxing the structure of graphene with hydrogen adsorbed on > it. But in iteration there is " Davidson diagonalization with overlap". > What can be the reasons? And how to solve it . Any suggestions will be > appreciated. Here is part of the out file: > Writing output data file graphene.save > NEW-OLD atomic charge density approx. for the potential > > total cpu time spent up to now is 127989.94 secs > > per-process dynamical memory: 116.7 Mb > > Self-consistent Calculation > > iteration # 1 ecut= 30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-06, avg # of iterations = 4.0 > > total cpu time spent up to now is 129567.23 secs > > total energy = -1141.65432551 Ry > Harris-Foulkes estimate = -1141.65612583 Ry > estimated scf accuracy < 0.00636573 Ry > > iteration # 2 ecut= 30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.58E-06, avg # of iterations = 2.0 > > total cpu time spent up to now is 130246.48 secs > > total energy = -1141.65417045 Ry > Harris-Foulkes estimate = -1141.65465073 Ry > estimated scf accuracy < 0.00113580 Ry > > iteration # 3 ecut= 30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 2.83E-07, avg # of iterations = 2.7 > > total cpu time spent up to now is 131108.66 secs > > total energy = -1141.65435750 Ry > Harris-Foulkes estimate = -1141.65436350 Ry > estimated scf accuracy < 0.00002145 Ry > > iteration # 4 ecut= 30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ------ > ====================================================================== > T.F.Cao DFT and phonon physics > ====================================================================== > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-326(office) > Fax: 86-551-5591434 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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: <giuseppe.mattioli at ism.cnr.it>
