[Pw_forum] Computing Second order response
loc duong ding
mambom1902 at yahoo.com
Mon May 31 18:10:19 CEST 2010
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
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