Dear Filipe, Try setting epsil=.true. in your input file.
Regards, Claudio On 17-Jul-12 20:45, Filipe Camargo Dalmatti Alves Lima wrote: > Dear QE users, > > I am having a problem regarding the ph.x /dynmat codes, > > I am investigating an oxide cluster containing metal ions using a > supercell approach (at least 6A of vaccum in all directions). > I couldn't converge the system without the "smearing" option (which is > normally used to treat metal systems) even though my system has a gap. > Due to the supercell approach, I have chosen only gamma k-point. > > When I submit the ph.x, it finishes without any error or warning message. > However, when I calculate the dynmat to extract the results, it > doesn't show me the IR activity > > I have attached below a part of the dynmat result. > > Do you know any hints am I doing wrongly? I am using the QE version > 5.0, US-PP and PBE Exc. > > Thank you for your attention, > This is my first time investigating IR properties. > (I studied the examples within the QE folder and the tutorials in the > QE website. ) > > Best regards, > ________________________________________ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics > Department, Nanomol Group, Brazil. > > ######################################################## > > ...Force constants read > ...epsilon and Z* not read (not found on file) > A direction for q was not specified:TO-LO splitting will be absent > Max |d(i,j)-d*(j,i)| = 0.058265 > Max |d(i,j)-d*(j,i)|/|d(i,j)|: 189.4604% > > Polarizability (A^3 units) > multiply by 1.000000 for Clausius-Mossotti correction > 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 > > IR activities are in (D/A)^2/amu units > > # mode [cm-1] [THz] IR > 1 -214.16 -6.4202 0.0000 > 2 -177.79 -5.3300 0.0000 > 3 -148.87 -4.4631 0.0000 > 4 -123.72 -3.7090 0.0000 > 5 -110.65 -3.3173 0.0000 > 6 -94.07 -2.8201 0.0000 > 7 -88.21 -2.6445 0.0000 > 8 -84.06 -2.5200 0.0000 > 9 -76.63 -2.2974 0.0000 > 10 -75.77 -2.2717 0.0000 > 11 -68.21 -2.0449 0.0000 > ... > ################## my ph.x input ################# > > &inputph > tr2_ph=1.0d-14, > prefix='NbO_opt', > amass(1)=15.99, > amass(2)=92.92, > epsil=.false., > trans=.true., > fildyn='NbO_opt.dyn', > niter_ph=100, > recover=.true., > / > 0.0 0.0 0.0 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ****************************************************************** Dr. Cl?udio A. Perottoni Universidade de Caxias do Sul Centro de Ci?ncias Exatas e Tecnologia Rua Francisco Get?lio Vargas, 1130 95070-560 Caxias do Sul - RS - Brazil Phone: +55 54 3218 2607 http://www.ucs.br/ccet/defq/caperott/ ******************************************************************
