Many thanks Dr Giannozzi for your kind attention. I found that if I use bfgs_ndim = 2 then the mentioned problem will not appear at all. If you find any reason behind this error please keep us (users) informed.
Kind regards Javad Hashemifar On 1/16/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote: > > On Dec 22, 2006, at 9:20 , Javad hashemifar wrote: > > > I am trying to relax a tetragonal interface supercell at different > > values of vertical lattice parameter (celldm(3)). I am using > > calculation=relax and the namelist IONS is as follows: > > > > ion_dynamic = bfgs > > bfgs_ndim = 3, > > pot_extrapolation = "second_order", > > wfc_extrapolation = "second_order", > > > > [...] For some values of celldm(3) every thing is OK and the system > > relax well and both etot_conv_thr and forc_conv_thr satisfies. But in > > some other values of celldm(3) the calculation stops with the > > following error: > > > > from checkallsym : error # 1 > > some of the original symmetry operations not satisfied > > we tried your test and actually there is a problem, but we don't > know what the problem is. Could you please verify if the error > happens also if you remove the line > bfgs_ndim = 3 > ? Paolo > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ====================================== Seyed Javad Hashemifar, Ph.D. [current:] Tel:+49-203-3794743 Fax:+49-203-3794742 Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen 47048 Dusiburg, Germany [permanent:] Tel: +98-311-3912375 Fax: +98-311-3912376 Physics Department, Isfahan University of Technology 84156 Isfahan, Iran ---------------------------------------------------------------------------