[Pw_forum] Computing Second order response
Stefano Baroni
baroni at sissa.it
Tue Jun 1 08:11:21 CEST 2010
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
>
>
>
>
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---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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