Dear Gabriel > to run an optimization of one crystal system using the keyword ?wc-relax?.
I suppose you are performing a "vc-relax" calculation instead of a "wc-relax" one, which could be something more exotic... You are trying to optimize the lattice parameters of your crystal; some additional convergence criteria should be satisfied (e.g., some target pressure...). You may try first a simple "relax" calculation, if you want to perform a "fast&clean" run. HTH Giuseppe On Tuesday 19 June 2012 06:27:03 Gabriel Pagola wrote: > Dear all, > I am trying > to run an optimization of one crystal system using the keyword ?wc-relax?. > > I used the > following values as convergence parameters: > > forc_conv_thr > = 3.D-2 > etot_conv_thr=5.0D-1 > > I have put > very ?high? values in order to be sure that the calculations finish in a > few iterations. But, as you can see in the output attached, the QE > continues making iterations although the conditions of convergence are > clearly fulfilled. For example > seeing the total energy in first iterations: > > ! total energy = -1159.31135867 Ry > ! total energy = -1158.59596269 Ry > ! total energy = -1160.05552255 Ry > ! total energy = -1159.98617122 Ry > ! total energy = -1160.17541568 Ry > ! total energy = -1160.14018816 Ry > ! total energy = -1160.22211554 Ry > ! total energy = -1160.22852050 Ry > ! total energy = -1160.23360361 Ry > ! total energy = -1160.23596633 Ry > > The parameter > of convergence etot_conv_thr has been fulfilled since the 7th or the 8th > iteration. The same has happened with the force an forc_conv_thr > > I don?t > know why this happens. Perhaps I have misunderstood the manual of QE. > > I have > attached the entire input and output > > Any help > would be appreciated. Thank in advance > Gabriel Pagola > > Physics Department > FCE. y N, Universidad de Buenos Aires > (1428)Ciudad Universitaria-Pab. I -- ******************************************************** - 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>
