[Smeagol-discuss] al-c4-al not converged

[ambavale sagar]

Dear all,
Inspite of my so many efforts I could not achive the charge or scf convergence of my al-c4-al system. Please find attached input files for both lead and scattering region. please point out the possible source of error. 


regards
Sagar

--- On Tue, 17/2/09, ambavale sagar <sagarambavale at yahoo.co.in> wrote:
From: ambavale sagar <sagarambavale at yahoo.co.in>
Subject: al-c4-al not converged
To: "smeagol-post" <smeagol-discuss at lists.tchpc.tcd.ie>
Date: Tuesday, 17 February, 2009, 5:46 PM

Hello all and Ivan,I can not achive the convergance of c4 atomic chain attached to Al electrode with 18 atoms in unit cell. (i.e. Al18-C4-Al18 system).. The system shows much charge fluctuation. --------------------------- negf: iter    Charge      Bias [V]   Temperatu
negf:      1  136.00000    0.00000    0.00190 Ry
negf:      2  149.74305    0.00000    0.00190 Ry
negf:      3   73.19187    0.00000    0.00190 Ry
negf:      4   84.24525    0.00000    0.00190 Ry
negf:      5   73.51565    0.00000    0.00190 Ry
negf:      6   72.81280    0.00000    0.00190 Ry
negf:      7  101.05185    0.00000    0.00190 Ry
negf:      8  138.72687    0.00000    0.00190 Ry.......negf:     63  114.94233    0.00000    0.00190 Ry
negf:     64  117.57880    0.00000    0.00190 Ry
negf:     65  119.32411   
 0.00000    0.00190 Ry
negf:     66  119.12998    0.00000    0.00190 Ry
negf:     67  118.93309    0.00000    0.00190 Ry
negf:     68  128.16903    0.00000    0.00190 Ry
negf:     69  117.60816    0.00000    0.00190 Ry
negf:     70  126.49063    0.00000    0.00190 Ry
negf:     71  124.74595    0.00000    0.00190 Ry

------------------
And could not get converged. The output looks like:---------siesta:   60    -2505.6210    -2503.7422    -2503.7422  1.6569  0.0000
siesta:   61    -2495.3424    -2516.3954    -2516.3954  0.4808  0.0000
siesta:   62    -2251.7152    -2239.0269    -2239.0269  3.0263  0.0000
siesta:   63    -2444.8961    -2431.6993    -2431.6993  2.1414  0.0000
siesta:   64    -2496.4245    -2500.6529    -2500.6529  0.6086  0.0000
siesta:   65    -2494.4318    -2500.1124    -2500.1124  0.4802  0.0000
siesta:   66    -2461.6255    -2464.2073    -2464.2073  1.8501  0.0000
siesta:   67
    -2509.0776    -2486.4058    -2486.4058  0.5533  0.0000
siesta:   68    -2487.7493    -2493.6667    -2493.6667  1.9613  0.0000
siesta:   69    -2500.1568    -2492.0787    -2492.0787  0.8202  0.0000
siesta:   70    -2477.6660    -2480.3746    -2480.3746  2.6075  0.0000
siesta:   71    -2494.0365    -2514.2298    -2514.2298  1.6453  0.0000
siesta:   72    -2517.0804    -2495.5626    -2495.5626  0.7099  0.0000
-----------------------

The The DM.mixing weight, Pulay number, starting with converged siesta DM, mixscf1 all have been tried without success. The geometry seems OK (to me !!) Please have a look at my input fdf file and draw my attention to any possible source of error from my side. I am attaching my leads.fdf and scat.fdf herewith.Thank you.regardsSagar AmbavaleM.S. University of BarodaIndia

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