[Smeagol-discuss] Convergence problem when voltage is biased

[Jariyanee Prasongkit]

Dear smeagol users,

For V=0, I don't get any problem. But when I begin to bias voltage (0.2V), I
got the convergence problem

To get the convergence, this is parameter that I use:
DM.MixingWeight                 0.06
DM.NumberPulay                  12    .

NEnergReal               1000
NEnergImCircle           150
NEnergImLine             50
NPoles                   50
EnergLowestBound         -7.0d0 Ry

For EnergLowestBound, I think it is low enough.

 siesta: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)   dDmax  Ef(eV)
siesta:    1   -25567.7857   -25571.9995   -25571.9995  0.0074  0.0000
siesta:    2   -25564.2945   -25564.8101   -25564.8101  0.4738  0.0000
siesta:    3   -25564.2225   -25563.9254   -25563.9254  0.5020  0.0000
siesta:    4   -25564.2639   -25564.2494   -25564.2494  0.5015  0.0000
siesta:    5   -25584.1296   -25564.2902   -25564.2902  0.4995  0.0000
siesta:    6   -25574.6226   -25574.2832   -25574.2832  1.2077  0.0000
siesta:    7   -25554.8348   -25573.3669   -25573.3669  1.2471  0.0000
siesta:    8   -25566.1765   -25565.4873   -25565.4873  0.4590  0.0000
siesta:    9   -25585.4556   -25566.4630   -25566.4630  0.4313  0.0000
siesta:   10   -25567.0024   -25567.0024   -25567.0024  1.3797  0.0000
siesta:   11    26878.0627    26878.0627    26878.0627 54.4561  0.0000
siesta:   12    22166.4239    26878.0627    26878.0627 54.4561  0.0000
siesta:   13   -25586.3503   -25564.8101   -25564.8101  0.4738  0.0000
siesta:   14   -25567.5224   -25566.9107   -25566.9107  1.4341  0.0000
siesta:   15   -25565.3144   -25566.1823   -25566.1823  1.4536  0.0000
siesta:   16   -25564.7505   -25564.7487   -25564.7487  1.4586  0.0000
siesta:   17   -25485.4956   -25564.8880   -25564.8880  1.4566  0.0000
siesta:   18   -25414.1032   -25420.4896   -25420.4896  2.8409  0.0000
siesta:   19   -25486.8636   -25393.0690   -25393.0690  3.1871  0.0000
siesta:   20   -25564.8406   -25566.4270   -25566.4270  1.3903  0.0000
siesta:   21   -25444.1589   -25566.8515   -25566.8515  1.2944  0.0000
siesta:   22   -54820.8257   -25127.6875   -25127.6875  5.6003  0.0000
siesta:   23   310054.3165   310054.3165   310054.3165164.8072  0.0000
siesta:   24   290442.2841   310054.3165   310054.3165164.8072  0.0000

Could you please suggest me for obtaining the convergence?

Thank you in advance.

Best regards,
Jariyanee
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://lists.tchpc.tcd.ie/pipermail/smeagol-discuss/attachments/20090903/bc5fa431/attachment.html