Hello all,
I have trouble with convergence of a quite big system. The main problem is that after the 300th iteration (after setting Maxiter to 2000) the DIIS is disabled after the 300th iteration, which causes the energy to spike and oscillate. Is there any way to elongate application of DIIS?
d= 0,ls=0.5,diis 295 -5652.6397539560 -4.48D-05 1.38D-05 6.70D-05 6540.9
1.80D-05 6.59D-05
d= 0,ls=0.5,diis 296 -5652.6398117909 -5.78D-05 7.97D-06 7.01D-05 6559.7
1.12D-05 6.58D-05
d= 0,ls=0.5,diis 297 -5652.6398430119 -3.12D-05 2.54D-05 7.82D-05 6578.3
3.15D-05 7.19D-05
d= 0,ls=0.5,diis 298 -5652.6399542571 -1.11D-04 4.34D-05 5.29D-05 6596.5
5.34D-05 5.61D-05
d= 0,ls=0.5,diis 299 -5652.6401356067 -1.81D-04 1.20D-05 3.37D-05 6614.6
1.82D-05 4.58D-05
d= 0,ls=0.5,diis 300 -5652.6401826528 -4.70D-05 9.41D-06 3.64D-05 6632.7
1.56D-05 4.89D-05
d= 0,ls=0.0 301 -5652.6402221707 -3.95D-05 1.06D-04 6650.6
1.69D-04
d= 0,ls=0.0 302 -5652.6406961749 -4.74D-04 9.50D-05 6668.4
1.74D-04
d= 0,ls=0.0 303 -5652.6411178178 -4.22D-04 2.26D-04 6686.3
1.41D-04
d= 0,ls=0.0 304 -5652.6399116946 1.21D-03 9.58D-04 6704.1
1.13D-03
d= 0,ls=0.0 305 -5652.5672689413 7.26D-02 5.01D-03 6722.2
7.66D-03
d= 0,ls=0.0 306 -5645.2062333062 7.36D+00 2.12D-02 6740.3
1.95D-02
d= 0,ls=0.0 307 -5564.7959031021 8.04D+01 1.03D-01 6758.2
9.97D-02
d= 0,ls=0.0 308 -5127.6086332086 4.37D+02 1.20D-01 6777.0
1.19D-01
d= 0,ls=0.0 309 -4571.6537443236 5.56D+02 1.08D-01 6795.4
1.10D-01
d= 0,ls=0.0 310 -4014.5514583279 5.57D+02 1.27D-01 6813.8
1.27D-01
d= 0,ls=0.0 311 -3708.1652773820 3.06D+02 1.40D-01 6832.9
1.40D-01
d= 0,ls=0.0 312 -3629.1232425122 7.90D+01 1.32D-01 6851.4
1.32D-01
d= 0,ls=0.0 313 -3717.8020511332 -8.87D+01 1.31D-01 6869.4
1.31D-01
d= 0,ls=0.0 314 -3628.5756631809 8.92D+01 1.31D-01 6887.6
1.31D-01
d= 0,ls=0.0 315 -3718.4657086714 -8.99D+01 1.31D-01 6905.6
1.31D-01
d= 0,ls=0.0 316 -3628.5107692061 9.00D+01 1.31D-01 6923.7
1.31D-01
d= 0,ls=0.0 317 -3718.5210035995 -9.00D+01 1.31D-01 6941.8
1.31D-01
d= 0,ls=0.0 318 -3628.5049027627 9.00D+01 1.31D-01 6960.9
1.31D-01
d= 0,ls=0.0 319 -3718.5258294774 -9.00D+01 1.31D-01 6979.6
1.31D-01
d= 0,ls=0.0 320 -3628.5043865491 9.00D+01 1.31D-01 6997.7
1.31D-01
d= 0,ls=0.0 321 -3718.5262524879 -9.00D+01 1.31D-01 7016.3
1.31D-01
d= 0,ls=0.0 322 -3628.5043412685 9.00D+01 1.31D-01 7035.3
1.31D-01
d= 0,ls=0.0 323 -3718.5262895825 -9.00D+01 1.31D-01 7054.1
1.31D-01
d= 0,ls=0.0 324 -3628.5043372975 9.00D+01 1.31D-01 7072.8
1.31D-01
d= 0,ls=0.0 325 -3718.5262928355 -9.00D+01 1.31D-01 7091.4
1.31D-01
d= 0,ls=0.0 326 -3628.5043369518 9.00D+01 1.31D-01 7109.4
1.31D-01
d= 0,ls=0.0 327 -3718.5262931223 -9.00D+01 1.31D-01 7127.6
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