<div dir="ltr">Dear CP2K users,<div><br></div><div>I am trying to calculate Energy of a large system with ALMO methods but have run into error as the Optimization of block-diagonal ALMOs iteration cycle steps are very different. Therefore I would be very grateful if You can suggest possible reasons for this behavior.</div><div><br></div><div><br></div><div><div> Energy of the initial guess: -33001.2586971909</div><div><br></div><div> -------------------- Optimization of block-diagonal ALMOs ---------------------</div><div> </div><div> Method Iter Total Energy Change Convergence Time</div><div> -------------------------------------------------------------------------------</div><div> </div><div> Hotelling iter 1 0.18419448 0.140E+00 2.079 1244.641</div><div> Hotelling iter 2 0.44229842 0.437E-01 1.093 557.382</div><div> Hotelling iter 3 0.47509321 0.263E-02 1.578 1117.537</div><div> Hotelling iter 4 0.47514692 0.168E-04 1.638 1171.318</div><div> Hotelling iter 5 0.47509321 0.682E-08 1.639 1170.767</div><div><br></div><div> ALMO SCF DIIS 1 -32630.5943602600 -0.32631E+05 0.306632429 317.32</div><div> </div><div> Hotelling iter 1 0.18955131 0.218E+00 1.845 1051.080</div><div> Hotelling iter 2 0.55074186 0.123E+00 1.117 578.624</div><div> Hotelling iter 3 0.59560423 0.165E-01 1.781 1314.807</div><div> Hotelling iter 4 0.59614341 0.808E-03 1.884 1365.580</div><div> Hotelling iter 5 0.59594509 0.409E-05 1.882 1367.952</div><div> Hotelling iter 6 0.59614341 0.638E-08 1.879 1369.595</div><div><br></div><div> ALMO SCF DIIS 2 -30202.7645570445 0.24278E+04 0.721277356 314.24</div><div> </div><div> Hotelling iter 1 0.18519266 0.188E+00 2.084 1226.713</div><div> Hotelling iter 2 0.50984324 0.193E+00 1.089 570.135</div><div> Hotelling iter 3 0.53567809 0.355E-01 1.701 1244.449</div><div> Hotelling iter 4 0.54015543 0.326E-02 1.776 1267.408</div><div> Hotelling iter 5 0.54000709 0.615E-04 1.781 1276.767</div><div> Hotelling iter 6 0.54011495 0.173E-07 1.781 1276.395</div><div> Hotelling iter 7 0.54000709 0.518E-08 1.779 1278.094</div><div><br></div><div> ALMO SCF DIIS 3 -7043.7860744497 0.23159E+05 1.146238385 314.23</div><div> </div><div> Hotelling iter 1 0.18504750 0.770E-01 1.962 1156.732</div><div> Hotelling iter 2 0.49133730 0.125E-01 1.104 559.571</div><div> Hotelling iter 3 0.52386879 0.415E-03 1.671 1209.370</div><div> Hotelling iter 4 0.52394438 0.717E-06 1.723 1266.220</div><div> Hotelling iter 5 0.52387841 0.453E-08 1.723 1265.955</div><div><br></div><div> ALMO SCF DIIS 4 -32237.3664925196 -0.25194E+05 2.934163217 316.23</div><div> </div><div> Hotelling iter 1 0.18036550 0.197E+00 1.895 1147.754</div><div> Hotelling iter 2 0.48484117 0.267E+00 1.083 549.111</div><div> Hotelling iter 3 0.52345737 0.732E-01 1.665 1189.568</div><div> Hotelling iter 4 0.52570807 0.100E-01 1.752 1239.450</div><div> Hotelling iter 5 0.52495601 0.707E-03 1.750 1247.378</div><div> Hotelling iter 6 0.52548699 0.209E-05 1.745 1248.977</div><div> Hotelling iter 7 0.52495601 0.508E-08 1.747 1248.811</div><div><br></div><div> ALMO SCF DIIS 5 -307.6006960045 0.31930E+05 0.765903874 312.97</div><div> </div><div> Hotelling iter 1 0.18352633 0.729E-01 1.920 1134.439</div><div> Hotelling iter 2 0.48470892 0.512E-01 1.090 557.445</div><div> Hotelling iter 3 0.51797595 0.380E-02 1.657 1194.889</div><div> Hotelling iter 4 0.51793908 0.342E-04 1.714 1250.189</div><div> Hotelling iter 5 0.51791961 0.435E-08 1.712 1251.293</div><div><br></div><div> ALMO SCF DIIS 6 -15553.2219669727 -0.15246E+05 3.296898532 309.31</div><div> </div><div> Hotelling iter 1 0.18642527 0.188E+00 1.893 1145.439</div><div> Hotelling iter 2 0.53073903 0.234E+00 1.099 574.054</div><div> Hotelling iter 3 0.57995621 0.401E-01 1.742 1282.899</div><div> Hotelling iter 4 0.57992142 0.785E-02 1.861 1336.060</div><div> Hotelling iter 5 0.57923117 0.348E-03 1.863 1336.878</div><div> Hotelling iter 6 0.57980634 0.556E-06 1.858 1337.272</div><div> Hotelling iter 7 0.57923117 0.572E-08 1.860 1338.154</div><div><br></div><div> ALMO SCF DIIS 7 -15087.3829546246 0.46584E+03 2.346116168 313.90</div><div> </div><div> Hotelling iter 1 0.18561874 0.208E+00 2.044 1208.283</div><div> Hotelling iter 2 0.51062089 0.189E+00 1.095 564.182</div><div> Hotelling iter 3 0.55674070 0.357E-01 1.705 1245.973</div><div> Hotelling iter 4 0.55844675 0.436E-02 1.814 1297.601</div><div> Hotelling iter 5 0.55828091 0.908E-04 1.816 1301.550</div><div> Hotelling iter 6 0.55839763 0.310E-07 1.817 1300.061</div><div> Hotelling iter 7 0.55828091 0.784E-08 1.816 1301.315</div><div><br></div><div> ALMO SCF DIIS 8 1769.8878786525 0.16857E+05 2.698067734 317.84</div><div> </div><div> Hotelling iter 1 0.18354678 0.193E+00 1.991 1187.060</div><div> Hotelling iter 2 0.51448291 0.260E+00 1.084 563.239</div><div> Hotelling iter 3 0.55866695 0.672E-01 1.708 1254.362</div><div> Hotelling iter 4 0.55972355 0.165E-01 1.825 1300.604</div><div> Hotelling iter 5 0.55996628 0.789E-03 1.810 1311.106</div><div> Hotelling iter 6 0.55958506 0.165E-05 1.810 1312.195</div><div> Hotelling iter 7 0.55996628 0.642E-08 1.809 1311.932</div><div><br></div><div> ALMO SCF DIIS 9 17298.2280372297 0.15528E+05 3.760780099 316.02</div><div> </div><div> Hotelling iter 1 0.18250506 0.248E+00 1.991 1190.651</div><div> Hotelling iter 2 0.49861151 0.166E+00 1.085 557.694</div><div> Hotelling iter 3 0.54973405 0.230E-01 1.685 1219.229</div><div> Hotelling iter 4 0.54829623 0.257E-02 1.784 1294.308</div><div> Hotelling iter 5 0.54833889 0.499E-04 1.786 1289.589</div><div> Hotelling iter 6 0.54826637 0.171E-07 1.787 1289.082</div><div> Hotelling iter 7 0.54833889 0.556E-08 1.786 1289.349</div><div><br></div><div> ALMO SCF DIIS 10 3615.6591023516 -0.13683E+05 5.251142746 323.30</div><div> </div><div> Hotelling iter 1 0.18930595 0.299E+00 1.977 1182.421</div><div> Hotelling iter 2 0.52546862 0.357E+00 1.095 593.564</div><div> Hotelling iter 3 0.60734604 0.916E-01 1.721 1298.345</div><div> Hotelling iter 4 0.59128551 0.246E-01 1.911 1392.348</div><div> Hotelling iter 5 0.59309329 0.309E-02 1.870 1377.895</div><div> Hotelling iter 6 0.59211567 0.495E-04 1.872 1380.889</div><div> Hotelling iter 7 0.59311714 0.304E-07 1.874 1377.318</div><div> Hotelling iter 8 0.59218185 0.968E-07 1.873 1380.758</div><div> Hotelling iter 9 0.59319732 0.360E-06 1.870 1380.452</div><div> Hotelling iter 10 0.59234845 0.133E-05 1.871 1382.561</div><div> Hotelling iter 11 0.59365227 0.487E-05 1.869 1381.990</div><div> Hotelling iter 12 0.59329555 0.178E-04 1.873 1383.713</div><div> Hotelling iter 13 0.59646042 0.651E-04 1.884 1378.410</div><div> Hotelling iter 14 0.59745478 0.238E-03 1.912 1369.341</div><div> Hotelling iter 15 0.60826153 0.868E-03 1.915 1372.035</div><div> Hotelling iter 16 0.62403928 0.317E-02 1.988 1362.810</div><div> Hotelling iter 17 0.65256425 0.116E-01 2.088 1346.257</div><div> Hotelling iter 18 0.68736263 0.423E-01 2.284 1303.181</div><div> Hotelling iter 19 0.73301895 0.157E+00 2.463 1286.860</div><div> Hotelling iter 20 0.78093658 0.708E+00 2.681 1278.554</div><div> Hotelling iter 21 0.83801891 0.307E+01 2.828 1300.664</div><div> Hotelling iter 22 0.93719494 0.620E+02 2.938 1349.201</div><div> Hotelling iter 23 0.99889844 0.861E+04 3.074 1443.801</div><div> Hotelling iter 24 1.00000000 0.171E+09 3.118 1512.944</div><div> Hotelling iter 25 1.00000000 0.673E+17 3.117 1514.926</div><div> Hotelling iter 26 1.00000000 0.103E+35 3.116 1515.671</div><div> Hotelling iter 27 1.00000000 0.242E+69 3.117 1515.303</div><div> Hotelling iter 28 1.00000000 0.132+138 3.116 1515.868</div><div> Hotelling iter 29 1.00000000 0.393+275 3.118 1514.495</div><div> Hotelling iter 30 1.00000000 0.000E+00 3.344 1412.456</div><div><br></div><div> ALMO SCF DIIS 11 796897.4072056620 0.79328E+06 5.223680241 369.74</div><div> ALMO SCF DIIS 12 796897.4072056620 0.00000E+00 0.000000000 49.44</div><div> </div><div>Yours Sincerely,</div><div><br></div><div>Heigo Ers</div><div> </div></div></div>