
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-86
Date:   Wed Aug  9 02:31:00 2023
Arch:   x86_64
Pid:    250610
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 13 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.417213   2.851760   2.869193   2.922219   3.000276   3.029564   3.089149   3.107157   3.191652   3.230631   3.272823   3.330836 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000299c   0.062118   0.346651   0.257548   0.302319   0.292244   0.269329   0.400852   0.274604   0.359238   0.348522   0.434098   0.314198 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.433554   1.519828   1.613029   1.661552   1.684006   1.728808   1.753155   1.855982   1.930452   2.149540   2.538131   2.909726 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000296c    0.01919   0.246842   0.198148   0.273022   0.244178   0.243996   0.227983   0.221997   0.229458    0.45166   0.404521   0.193952 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.435839   0.852841   0.906839   0.952681   0.981153   1.058489   1.096239   1.152128   1.206998   1.525247   1.615917   1.642537 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000296c   0.015414   0.189568   0.185129    0.28761   0.229796   0.145946   0.176908   0.212253   0.218756   0.187367   0.258261   0.166449 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436537   0.411719   0.450781   0.500725   0.530273   0.549426   0.576987   0.823242   0.842080   0.903531   1.022440   1.412689 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000309c   0.008919   0.234172   0.286247   0.309905   0.280151   0.252828   0.253697    0.29298   0.131985   0.172562   0.255301    0.26441 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436778   0.156131   0.174227   0.196735   0.202222   0.229584   0.280662   0.504370   0.667858   0.749375   0.781453   0.855893 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000303c   0.004491   0.082162   0.147754   0.148178   0.140096   0.120244   0.115317   0.229996    0.11449   0.282864   0.120862   0.148308 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436874   0.063884   0.074035   0.075760   0.102101   0.130820   0.152837   0.175494   0.208384   0.357815   0.445854   0.557173 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000294c   0.002495   0.071429   0.070971   0.053755   0.055873   0.036445   0.081872   0.118499    0.13408   0.300599   0.159746    0.22648 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436903   0.018903   0.026815   0.033444   0.042418   0.047572   0.071355   0.086719   0.141123   0.164950   0.208885   0.271764 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000293c   0.001157   0.068218   0.045522    0.04875   0.038947   0.054631   0.064748   0.092579   0.036482   0.100753   0.140101   0.166189 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436910  -0.006012   0.007326   0.012488   0.013065   0.015798   0.027272   0.029168   0.074044   0.102073   0.124164   0.139319 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000291c   0.00071c   0.039384   0.034871   0.035575   0.035604   0.045651   0.053865   0.050793   0.059185   0.113774   0.088267   0.020189 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436911  -0.024045  -0.006546   0.001060   0.003187   0.005354   0.007028   0.009482   0.027599   0.034754   0.059914   0.133703 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000306c  0.000652c   0.049248   0.031425    0.02256   0.015836   0.038319   0.032634   0.024643   0.039571   0.062045   0.069629   0.025408 
Dimensionality of Krylov space: 119

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436911  -0.056929  -0.028286  -0.008751  -0.002927   0.000796   0.001660   0.002261   0.003366   0.010294   0.013382   0.021592 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000301c  0.000635c   0.023916   0.061879   0.050695   0.019712    0.01621   0.011249   0.015532   0.016659   0.030377   0.032135   0.040686 
Dimensionality of Krylov space: 130

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436911  -0.076987  -0.043203  -0.037499  -0.009129  -0.000704   0.000325   0.000759   0.000958   0.002864   0.004655   0.007118 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.00032c  0.000567c   0.040385   0.015311   0.021486   0.042193   0.006865    0.00612   0.007347   0.012442   0.010707   0.015728   0.025395 
Dimensionality of Krylov space: 141

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436911  -0.089030  -0.055111  -0.046017  -0.038898  -0.002506  -0.000139   0.000269   0.000320   0.000938   0.001543   0.002186 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000325c  0.000475c   0.021005   0.037583   0.011292   0.034017   0.013225   0.004241   0.004636   0.004388    0.00679   0.012457   0.015182 
Dimensionality of Krylov space: 152

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436911  -0.093696  -0.087221  -0.047046  -0.042663  -0.014173  -0.000681   0.000083   0.000110   0.000264   0.000461   0.000745 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000306c  0.000384c   0.014874   0.026519   0.005062   0.007673   0.021936   0.007949   0.002809   0.002919   0.005412   0.006888   0.006498 
Dimensionality of Krylov space: 163

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440938  -0.436911  -0.099112  -0.092744  -0.047338  -0.043255  -0.020720  -0.007431   0.000014   0.000045   0.000075   0.000163   0.000312 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000287c  0.000322c    0.01411   0.009902   0.003588    0.00487   0.014154    0.02526   0.001532   0.001637   0.001998   0.002806    0.00303 
Dimensionality of Krylov space: 174

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440939  -0.436911  -0.100580  -0.093225  -0.047450  -0.043463  -0.022098  -0.013867  -0.000015   0.000019   0.000031   0.000082   0.000157 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000287c  0.000294c   0.005916   0.004673   0.002222     0.0028    0.00572   0.012195   0.001017   0.001064   0.00071c   0.001232   0.002627 
Dimensionality of Krylov space: 184

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440939  -0.436911  -0.100865  -0.093349  -0.047496  -0.043546  -0.022408  -0.015129  -0.000022   0.000005   0.000028   0.000050   0.000056 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000296c  0.000281c   0.002553   0.002812   0.001478   0.001861   0.002788   0.006279  0.000458c  0.000692c  0.000639c   0.00091c   0.002083 
Dimensionality of Krylov space: 191

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440939  -0.436912  -0.100912  -0.093394  -0.047516  -0.043580  -0.022474  -0.015352  -0.000024   0.000001   0.000010   0.000027   0.000044 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000296c  0.000288c   0.002075   0.001679   0.001088   0.001424   0.001332   0.002016  0.000544c  0.000906c  0.000933c   0.00074c  0.000881c 
Dimensionality of Krylov space: 197

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440939  -0.436912  -0.100922  -0.093410  -0.047526  -0.043595  -0.022478  -0.015383  -0.000024  -0.000003   0.000008   0.000027   0.000041 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000293c  0.000276c   0.001754   0.001051  0.000518c  0.000963c  0.000793c   0.001341  0.000477c  0.000648c  0.000724c  0.000793c  0.000712c 
Dimensionality of Krylov space: 200

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440939  -0.436912  -0.100931  -0.093417  -0.047526  -0.043596  -0.022479  -0.015387  -0.000025  -0.000003   0.000008   0.000027   0.000038 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000295c  0.000271c   0.001316  0.000524c  0.000525c  0.000911c    0.00121   0.001063  0.000524c  0.000866c  0.000865c  0.000667c  0.000652c 
Dimensionality of Krylov space: 203

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.440939  -0.436912  -0.100939  -0.093417  -0.047526  -0.043596  -0.022491  -0.015405  -0.000025  -0.000007   0.000006   0.000026   0.000037 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000291c   0.00027c    0.0007c  0.000498c   0.00053c  0.000912c   0.00059c  0.000637c  0.000434c  0.000604c  0.000593c  0.000765c  0.000791c 
Memory usage: 787.48 MiB
Date: Wed Aug  9 03:39:45 2023
