what's the gap of the unperturbed system? SB On May 31, 2010, at 6:10 PM, loc duong ding wrote:
> Dear all, > > I want calculated IR and Raman of nanoribbon. The problem is when the code > calcualtion second order response, it is not convergence. > > This is the output: > > > Calling punch_plot_e > Writing on file drho > > > > > Computing Pc [DH,Drho] |psi> > > Derivative coefficient: 0.001000 Threshold: 1.00E-12 > Non-scf u_k: avg # of iterations = 23.5 > Non-scf Du_k: avg # of iterations = 37.6 > > Dielectric constant from finite-differences > > ( 1.626169126 -0.012354543 0.000000672 ) > ( -0.012354543 1.773889718 -0.001492007 ) > ( 0.000000672 -0.001492007 1.106263603 ) > > Computing Second order response > > > iter # 1 av.it.: 10.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.194E+04 > > > iter # 2 av.it.: 15.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E+09 > > > iter # 3 av.it.: 15.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E+07 > > > iter # 4 av.it.: 12.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.986E+03 > > > iter # 5 av.it.: 11.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.693E+01 > > > iter # 6 av.it.: 14.3 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E+04 > > > iter # 7 av.it.: 13.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E+02 > > > iter # 8 av.it.: 12.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.631E+01 > > > iter # 9 av.it.: 11.5 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E+00 > > > iter # 10 av.it.: 10.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E+02 > > > iter # 11 av.it.: 10.0 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.598E+00 > > > iter # 12 av.it.: 9.3 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E+00 > > > iter # 13 av.it.: 10.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.416E+01 > > > iter # 14 av.it.: 10.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E+00 > > > iter # 15 av.it.: 10.0 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.648E+01 > > > iter # 16 av.it.: 11.0 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E+02 > > > iter # 17 av.it.: 12.3 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E+03 > > > iter # 18 av.it.: 12.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-01 > > > iter # 19 av.it.: 12.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E+02 > > > iter # 20 av.it.: 11.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E+01 > > > iter # 21 av.it.: 13.0 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E+04 > > > iter # 22 av.it.: 13.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.426E+03 > > > iter # 23 av.it.: 12.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E+03 > > > iter # 24 av.it.: 17.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E+07 > > > iter # 25 av.it.: 15.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E+06 > > > iter # 26 av.it.: 18.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E+08 > > > iter # 27 av.it.: 19.3 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.361E+07 > > > iter # 28 av.it.: 19.5 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E+08 > > > iter # 29 av.it.: 22.5 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E+11 > > > iter # 30 av.it.: 23.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E+10 > > > iter # 31 av.it.: 25.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E+12 > > > iter # 32 av.it.: 25.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E+12 > > > iter # 33 av.it.: 27.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E+14 > > > iter # 34 av.it.: 30.5 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.700E+15 > > > iter # 35 av.it.: 31.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E+15 > > > iter # 36 av.it.: 31.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.362E+17 > > > iter # 37 av.it.: 34.0 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E+17 > > > iter # 38 av.it.: 35.8 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.245E+19 > > > iter # 39 av.it.: 38.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.370E+20 > > > iter # 40 av.it.: 37.7 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E+20 > > > iter # 41 av.it.: 41.2 > thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E+22 > > Could you give me some instructions to overcome this problem? > > I appreciate to all your helps. > > sincerely, > ----------------------------------------------- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? 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