ALMO
Heigo Ers
heig... at gmail.com
Thu Sep 21 08:57:39 UTC 2017
Dear CP2K users,
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.
Energy of the initial guess:
-33001.2586971909
-------------------- Optimization of block-diagonal ALMOs
---------------------
Method Iter Total Energy Change Convergence
Time
-------------------------------------------------------------------------------
Hotelling iter 1 0.18419448 0.140E+00 2.079 1244.641
Hotelling iter 2 0.44229842 0.437E-01 1.093 557.382
Hotelling iter 3 0.47509321 0.263E-02 1.578 1117.537
Hotelling iter 4 0.47514692 0.168E-04 1.638 1171.318
Hotelling iter 5 0.47509321 0.682E-08 1.639 1170.767
ALMO SCF DIIS 1 -32630.5943602600 -0.32631E+05 0.306632429
317.32
Hotelling iter 1 0.18955131 0.218E+00 1.845 1051.080
Hotelling iter 2 0.55074186 0.123E+00 1.117 578.624
Hotelling iter 3 0.59560423 0.165E-01 1.781 1314.807
Hotelling iter 4 0.59614341 0.808E-03 1.884 1365.580
Hotelling iter 5 0.59594509 0.409E-05 1.882 1367.952
Hotelling iter 6 0.59614341 0.638E-08 1.879 1369.595
ALMO SCF DIIS 2 -30202.7645570445 0.24278E+04 0.721277356
314.24
Hotelling iter 1 0.18519266 0.188E+00 2.084 1226.713
Hotelling iter 2 0.50984324 0.193E+00 1.089 570.135
Hotelling iter 3 0.53567809 0.355E-01 1.701 1244.449
Hotelling iter 4 0.54015543 0.326E-02 1.776 1267.408
Hotelling iter 5 0.54000709 0.615E-04 1.781 1276.767
Hotelling iter 6 0.54011495 0.173E-07 1.781 1276.395
Hotelling iter 7 0.54000709 0.518E-08 1.779 1278.094
ALMO SCF DIIS 3 -7043.7860744497 0.23159E+05 1.146238385
314.23
Hotelling iter 1 0.18504750 0.770E-01 1.962 1156.732
Hotelling iter 2 0.49133730 0.125E-01 1.104 559.571
Hotelling iter 3 0.52386879 0.415E-03 1.671 1209.370
Hotelling iter 4 0.52394438 0.717E-06 1.723 1266.220
Hotelling iter 5 0.52387841 0.453E-08 1.723 1265.955
ALMO SCF DIIS 4 -32237.3664925196 -0.25194E+05 2.934163217
316.23
Hotelling iter 1 0.18036550 0.197E+00 1.895 1147.754
Hotelling iter 2 0.48484117 0.267E+00 1.083 549.111
Hotelling iter 3 0.52345737 0.732E-01 1.665 1189.568
Hotelling iter 4 0.52570807 0.100E-01 1.752 1239.450
Hotelling iter 5 0.52495601 0.707E-03 1.750 1247.378
Hotelling iter 6 0.52548699 0.209E-05 1.745 1248.977
Hotelling iter 7 0.52495601 0.508E-08 1.747 1248.811
ALMO SCF DIIS 5 -307.6006960045 0.31930E+05 0.765903874
312.97
Hotelling iter 1 0.18352633 0.729E-01 1.920 1134.439
Hotelling iter 2 0.48470892 0.512E-01 1.090 557.445
Hotelling iter 3 0.51797595 0.380E-02 1.657 1194.889
Hotelling iter 4 0.51793908 0.342E-04 1.714 1250.189
Hotelling iter 5 0.51791961 0.435E-08 1.712 1251.293
ALMO SCF DIIS 6 -15553.2219669727 -0.15246E+05 3.296898532
309.31
Hotelling iter 1 0.18642527 0.188E+00 1.893 1145.439
Hotelling iter 2 0.53073903 0.234E+00 1.099 574.054
Hotelling iter 3 0.57995621 0.401E-01 1.742 1282.899
Hotelling iter 4 0.57992142 0.785E-02 1.861 1336.060
Hotelling iter 5 0.57923117 0.348E-03 1.863 1336.878
Hotelling iter 6 0.57980634 0.556E-06 1.858 1337.272
Hotelling iter 7 0.57923117 0.572E-08 1.860 1338.154
ALMO SCF DIIS 7 -15087.3829546246 0.46584E+03 2.346116168
313.90
Hotelling iter 1 0.18561874 0.208E+00 2.044 1208.283
Hotelling iter 2 0.51062089 0.189E+00 1.095 564.182
Hotelling iter 3 0.55674070 0.357E-01 1.705 1245.973
Hotelling iter 4 0.55844675 0.436E-02 1.814 1297.601
Hotelling iter 5 0.55828091 0.908E-04 1.816 1301.550
Hotelling iter 6 0.55839763 0.310E-07 1.817 1300.061
Hotelling iter 7 0.55828091 0.784E-08 1.816 1301.315
ALMO SCF DIIS 8 1769.8878786525 0.16857E+05 2.698067734
317.84
Hotelling iter 1 0.18354678 0.193E+00 1.991 1187.060
Hotelling iter 2 0.51448291 0.260E+00 1.084 563.239
Hotelling iter 3 0.55866695 0.672E-01 1.708 1254.362
Hotelling iter 4 0.55972355 0.165E-01 1.825 1300.604
Hotelling iter 5 0.55996628 0.789E-03 1.810 1311.106
Hotelling iter 6 0.55958506 0.165E-05 1.810 1312.195
Hotelling iter 7 0.55996628 0.642E-08 1.809 1311.932
ALMO SCF DIIS 9 17298.2280372297 0.15528E+05 3.760780099
316.02
Hotelling iter 1 0.18250506 0.248E+00 1.991 1190.651
Hotelling iter 2 0.49861151 0.166E+00 1.085 557.694
Hotelling iter 3 0.54973405 0.230E-01 1.685 1219.229
Hotelling iter 4 0.54829623 0.257E-02 1.784 1294.308
Hotelling iter 5 0.54833889 0.499E-04 1.786 1289.589
Hotelling iter 6 0.54826637 0.171E-07 1.787 1289.082
Hotelling iter 7 0.54833889 0.556E-08 1.786 1289.349
ALMO SCF DIIS 10 3615.6591023516 -0.13683E+05 5.251142746
323.30
Hotelling iter 1 0.18930595 0.299E+00 1.977 1182.421
Hotelling iter 2 0.52546862 0.357E+00 1.095 593.564
Hotelling iter 3 0.60734604 0.916E-01 1.721 1298.345
Hotelling iter 4 0.59128551 0.246E-01 1.911 1392.348
Hotelling iter 5 0.59309329 0.309E-02 1.870 1377.895
Hotelling iter 6 0.59211567 0.495E-04 1.872 1380.889
Hotelling iter 7 0.59311714 0.304E-07 1.874 1377.318
Hotelling iter 8 0.59218185 0.968E-07 1.873 1380.758
Hotelling iter 9 0.59319732 0.360E-06 1.870 1380.452
Hotelling iter 10 0.59234845 0.133E-05 1.871 1382.561
Hotelling iter 11 0.59365227 0.487E-05 1.869 1381.990
Hotelling iter 12 0.59329555 0.178E-04 1.873 1383.713
Hotelling iter 13 0.59646042 0.651E-04 1.884 1378.410
Hotelling iter 14 0.59745478 0.238E-03 1.912 1369.341
Hotelling iter 15 0.60826153 0.868E-03 1.915 1372.035
Hotelling iter 16 0.62403928 0.317E-02 1.988 1362.810
Hotelling iter 17 0.65256425 0.116E-01 2.088 1346.257
Hotelling iter 18 0.68736263 0.423E-01 2.284 1303.181
Hotelling iter 19 0.73301895 0.157E+00 2.463 1286.860
Hotelling iter 20 0.78093658 0.708E+00 2.681 1278.554
Hotelling iter 21 0.83801891 0.307E+01 2.828 1300.664
Hotelling iter 22 0.93719494 0.620E+02 2.938 1349.201
Hotelling iter 23 0.99889844 0.861E+04 3.074 1443.801
Hotelling iter 24 1.00000000 0.171E+09 3.118 1512.944
Hotelling iter 25 1.00000000 0.673E+17 3.117 1514.926
Hotelling iter 26 1.00000000 0.103E+35 3.116 1515.671
Hotelling iter 27 1.00000000 0.242E+69 3.117 1515.303
Hotelling iter 28 1.00000000 0.132+138 3.116 1515.868
Hotelling iter 29 1.00000000 0.393+275 3.118 1514.495
Hotelling iter 30 1.00000000 0.000E+00 3.344 1412.456
ALMO SCF DIIS 11 796897.4072056620 0.79328E+06 5.223680241
369.74
ALMO SCF DIIS 12 796897.4072056620 0.00000E+00 0.000000000
49.44
Yours Sincerely,
Heigo Ers
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