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

User:   aes38@compute-75
Date:   Wed Aug  9 02:28:06 2023
Arch:   x86_64
Pid:    233229
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/thirdext
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 11 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.645302   2.823662   2.840788   2.903812   2.976771   3.007998   3.099915   3.171630   3.308913   3.383032 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000462c   0.036147   0.330263   0.301289   0.341793   0.334673   0.263349   0.428051   0.388969   0.317644   0.336631 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.650940   1.525767   1.594896   1.636777   1.665262   1.681243   1.869824   1.958314   2.025009   2.108264 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000442c   0.015226   0.224457   0.322595   0.293388   0.287853   0.244535   0.274477   0.283135   0.288969   0.501679 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.651948   0.811993   0.876629   0.948425   1.018722   1.043412   1.151332   1.232927   1.376006   1.422400 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000438c   0.010839   0.179196   0.386351    0.18517   0.259047   0.190091   0.388754   0.206836   0.292042   0.282251 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652224   0.400379   0.427780   0.466895   0.554880   0.666585   0.759092   0.802103   0.817110   0.983069 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000437c    0.00489   0.222597   0.384107   0.202943   0.311883   0.377028   0.175498   0.347096   0.277715   0.231199 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652304   0.154504   0.171381   0.236421   0.286765   0.319939   0.365973   0.415236   0.469825   0.599078 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000458c   0.003041   0.158255   0.197439   0.112535   0.118095   0.167078   0.183369   0.216995   0.253608   0.253279 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652329   0.021309   0.051937   0.089344   0.110194   0.140933   0.167212   0.191322   0.224527   0.261091 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000468c   0.001618   0.168165   0.109867   0.091754   0.089157   0.070981   0.100587   0.115331   0.124103   0.158889 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652338  -0.050553  -0.011763   0.032481   0.046918   0.076043   0.078652   0.090559   0.101921   0.149696 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000468c  0.000768c   0.169474   0.141883   0.040826   0.049099   0.070899   0.048355   0.077612   0.069795    0.10727 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652339  -0.146035  -0.094483   0.008026   0.019694   0.028955   0.036607   0.044170   0.050984   0.075982 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000448c  0.000814c    0.17162   0.163024   0.034867   0.043148   0.049087    0.05063   0.053717   0.081592   0.052421 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652339  -0.286719  -0.186608  -0.002048  -0.000583   0.006923   0.016028   0.018275   0.021536   0.029303 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000409c  0.000639c    0.09404   0.159191   0.014245   0.019535   0.025869   0.044371   0.033926   0.038505   0.044936 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.357896  -0.318974  -0.006879  -0.003415   0.002581   0.004828   0.008125   0.008990   0.013638 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000368c  0.000592c   0.059669   0.090202   0.023287   0.012776   0.016082   0.017863   0.025557   0.029224   0.029235 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.384386  -0.378750  -0.024848  -0.004091   0.000965   0.001723   0.003019   0.003086   0.005565 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000377c  0.000567c   0.042019   0.031195   0.034742   0.010446   0.011192   0.012518   0.019556   0.025862   0.018508 
Dimensionality of Krylov space: 116

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.395379  -0.386979  -0.047457  -0.004592   0.000384   0.000577   0.000939   0.000997   0.001693 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000384c  0.000527c   0.014474   0.014017   0.025276   0.006969   0.005249   0.006715   0.007184   0.010603   0.010928 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.397517  -0.389023  -0.054557  -0.004945   0.000144   0.000239   0.000258   0.000281   0.000468 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000387c  0.000535c   0.006382   0.006686   0.011609   0.005932   0.003309    0.00421   0.002705   0.005664   0.006279 
Dimensionality of Krylov space: 134

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398032  -0.389457  -0.056142  -0.005370   0.000030   0.000058   0.000072   0.000113   0.000211 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000372c   0.00054c   0.003644   0.003134   0.007757   0.006203    0.00267   0.002637   0.002968   0.003548   0.001817 
Dimensionality of Krylov space: 143

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398172  -0.389551  -0.056707  -0.006514  -0.000069   0.000016   0.000019   0.000033   0.000151 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000359c  0.000543c    0.00198   0.001514   0.004149    0.01225   0.005696   0.001036   0.001435   0.002279   0.004485 
Dimensionality of Krylov space: 152

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398211  -0.389565  -0.056884  -0.009255  -0.002357  -0.000006   0.000003   0.000006   0.000015 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000355c  0.000509c   0.001136   0.001143     0.0019   0.012854   0.009694   0.001236  0.000563c  0.000714c  0.000707c 
Dimensionality of Krylov space: 158

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398224  -0.389574  -0.056936  -0.010677  -0.003156  -0.000015   0.000003   0.000006   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000343c  0.000498c  0.000589c  0.000431c   0.001252   0.007338   0.004368   0.00052c  0.000661c   0.00057c  0.000799c 
Dimensionality of Krylov space: 161

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398225  -0.389575  -0.056950  -0.011235  -0.003387  -0.000016   0.000003   0.000006   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00033c  0.000497c  0.000791c  0.000437c  0.000825c    0.00654    0.00319  0.000458c  0.000549c  0.000544c  0.000787c 
Dimensionality of Krylov space: 163

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398225  -0.389575  -0.056952  -0.011441  -0.003464  -0.000017   0.000003   0.000006   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000334c  0.000492c  0.000786c  0.000399c   0.00058c   0.003129   0.001787  0.000517c  0.000568c  0.000557c  0.000725c 
Dimensionality of Krylov space: 165

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398225  -0.389575  -0.056953  -0.011529  -0.003494  -0.000017   0.000003   0.000006   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000334c  0.000481c  0.000663c  0.000426c  0.000586c   0.001832   0.001072  0.000519c  0.000555c  0.000538c  0.000788c 
Dimensionality of Krylov space: 167

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398225  -0.389575  -0.056953  -0.011571  -0.003508  -0.000017   0.000003   0.000006   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000325c  0.000462c  0.000728c  0.000391c  0.000523c   0.001291  0.000744c  0.000499c  0.000559c  0.000547c  0.000754c 
Dimensionality of Krylov space: 168

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.652918  -0.652340  -0.398225  -0.389575  -0.056953  -0.011592  -0.003514  -0.000017   0.000003   0.000006   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000323c  0.000447c  0.000721c  0.000404c  0.000549c  0.000829c  0.000496c  0.000514c   0.00056c  0.000538c  0.000729c 
Memory usage: 770.33 MiB
Date: Wed Aug  9 03:29:20 2023
