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

User:   aes38@compute-80
Date:   Wed Aug  9 02:29:50 2023
Arch:   x86_64
Pid:    452638
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/ninthext
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 19 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.398503   2.332284   2.449239   2.482867   2.494315   2.538762   2.549122   2.590461   2.612582   2.619517   2.694990   2.702407   2.721904   2.747162   2.783343   2.836138   2.883203   2.920502 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000224c    0.05534   0.205624   0.189317   0.242514   0.190673   0.194981   0.205192   0.208867   0.247016   0.240663   0.183247   0.210903    0.26838   0.258105   0.210837    0.25463   0.204383     0.2321 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.415264   1.270188   1.321201   1.331999   1.384643   1.426945   1.462348   1.519371   1.547534   1.571572   1.668807   1.824054   1.891831   1.942905   1.970296   2.157347   2.282978   2.690588 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
  0.00024c   0.021007   0.150231   0.245216   0.208507   0.225247   0.180664   0.207972   0.188943   0.199927   0.239873   0.380405   0.409398   0.241238   0.306441   0.322783   0.248965    0.14209   0.194847 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.416873   0.743690   0.806071   0.835481   0.852660   0.883971   0.908826   0.943236   0.999428   1.034123   1.101679   1.130285   1.174739   1.341554   1.461671   1.542741   1.674209   1.886268 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000248c   0.013457   0.183946   0.150846   0.173912   0.170873   0.321872   0.187047   0.185711   0.186474    0.12296    0.22167   0.114706   0.260031   0.239966   0.271071    0.19464   0.268006   0.260272 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417244   0.346270   0.381890   0.406577   0.440516   0.499643   0.532228   0.572421   0.618201   0.728744   0.738158   0.754671   0.926310   0.954703   1.150536   1.207437   1.287219   1.329226 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000244c    0.00762   0.188698   0.226682   0.193508   0.187295   0.136037   0.273832   0.137846   0.122546   0.339281   0.121735   0.141612   0.124298   0.200068   0.123072   0.170294   0.289186   0.127324 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417334   0.103205   0.146385   0.151204   0.181845   0.206602   0.235777   0.268897   0.285360   0.341708   0.374575   0.641613   0.697945   0.783983   0.810808   0.865096   1.026072   1.068591 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000233c   0.004025   0.107383   0.103134   0.132453   0.087094   0.091654   0.170752   0.140468   0.141705   0.296826   0.183081   0.232851   0.109223   0.073739   0.110403   0.051255   0.134965   0.172489 
Dimensionality of Krylov space: 109

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417360   0.014421   0.035943   0.061857   0.066955   0.077289   0.085820   0.089269   0.102217   0.137904   0.182750   0.218840   0.373669   0.477627   0.635606   0.716572   0.745787   0.813780 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000227c   0.001641   0.059726   0.062695   0.070445   0.070268   0.050538   0.075579   0.073013   0.104769   0.084878   0.093453   0.115799   0.228173   0.110579   0.098048   0.056667   0.018777   0.189775 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417367  -0.021643  -0.010229   0.005234   0.023458   0.030152   0.032070   0.039601   0.053073   0.059018   0.079659   0.084126   0.116994   0.127401   0.135033   0.168572   0.295775   0.602110 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
  0.00023c  0.000451c   0.049845   0.046524   0.049097   0.038528   0.040141   0.034121   0.041237    0.01831   0.043894   0.045739   0.062316   0.056796   0.108393   0.091038   0.088897   0.130387   0.180031 
Dimensionality of Krylov space: 144

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417368  -0.067518  -0.056683  -0.022401  -0.012997   0.001802   0.011254   0.012866   0.020548   0.022140   0.031688   0.042763   0.044297   0.053822   0.059658   0.105410   0.120494   0.134201 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000232c  0.000211c   0.046738   0.048285   0.035274   0.033398   0.028457   0.022287   0.031694   0.030091   0.027074   0.039516   0.045269   0.013631   0.014562    0.05518   0.086898   0.020886    0.10277 
Dimensionality of Krylov space: 161

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417368  -0.124706  -0.104128  -0.046991  -0.040884  -0.036420  -0.009994  -0.000774   0.003174   0.004535   0.008491   0.013971   0.022694   0.025387   0.040723   0.044117   0.052315   0.053319 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000223c   0.00015c   0.037289   0.049543   0.029301   0.024762   0.030918   0.027306    0.01897   0.017396    0.02597   0.022335   0.025084   0.032419   0.048083   0.059409   0.024049   0.019852   0.058739 
Dimensionality of Krylov space: 178

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417368  -0.149523  -0.138857  -0.089670  -0.052191  -0.048578  -0.046499  -0.026336  -0.009317  -0.002232  -0.000233   0.002012   0.002910   0.004775   0.005607   0.009545   0.015215   0.016541 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000221c  0.000127c   0.025223   0.022656   0.036649   0.035729   0.027287   0.023684   0.046316   0.037585   0.016677   0.014277   0.027154   0.016269   0.016266   0.020301   0.033697   0.029214    0.03543 
Dimensionality of Krylov space: 195

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417368  -0.171642  -0.146490  -0.121836  -0.093829  -0.083159  -0.067893  -0.054388  -0.047753  -0.038619  -0.007469  -0.000786   0.000314   0.000932   0.001468   0.002457   0.004148   0.004990 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000225c  0.000117c    0.02756   0.028031   0.047346   0.054186   0.046992   0.040251    0.06176   0.010654   0.044657   0.031667   0.006175   0.006075   0.009889   0.006788   0.015677   0.013773   0.015638 
Dimensionality of Krylov space: 212

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432667  -0.417368  -0.180050  -0.159658  -0.137691  -0.116584  -0.111720  -0.099240  -0.075068  -0.049926  -0.048032  -0.044971  -0.003240  -0.000208   0.000219   0.000484   0.000632   0.001173   0.001182 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
  0.00022c  0.000113c     0.0127    0.01155   0.009354   0.020578   0.025135    0.02744   0.016933   0.036523   0.007185   0.016067   0.015054   0.002497   0.005132   0.003386   0.005093   0.007305   0.008528 
Dimensionality of Krylov space: 229

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432668  -0.417369  -0.181278  -0.162350  -0.139139  -0.120481  -0.116354  -0.106229  -0.076902  -0.062250  -0.048280  -0.046041  -0.008197  -0.000711   0.000041   0.000202   0.000233   0.000466   0.000539 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000204c    0.0001c   0.003893   0.005325   0.006589   0.005416   0.007577   0.008289   0.009238   0.009021   0.002231   0.007074   0.009898   0.007073    0.00277   0.002409   0.003297   0.004023   0.003631 
Dimensionality of Krylov space: 246

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432668  -0.417369  -0.181519  -0.162766  -0.139514  -0.121333  -0.117233  -0.107542  -0.077427  -0.064106  -0.048337  -0.046331  -0.009492  -0.004363  -0.000008   0.000063   0.000070   0.000147   0.000337 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000196c  0.000107c   0.001911   0.002437   0.003669   0.003359    0.00365   0.003752   0.004566   0.004992   0.00097c   0.003511   0.004499    0.01379  0.000989c   0.001413   0.004754   0.002719   0.002201 
Dimensionality of Krylov space: 261

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432668  -0.417369  -0.181582  -0.162848  -0.139615  -0.121493  -0.117415  -0.107835  -0.077623  -0.064376  -0.048345  -0.046441  -0.009697  -0.005797  -0.000068  -0.000028  -0.000001   0.000049   0.000162 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000194c   9.5e-05c   0.001124   0.001287   0.002051   0.001889     0.0017   0.001906   0.002616   0.002487  0.000796c   0.001333   0.001637   0.005477   0.002494   0.001185   0.001199   0.001377   0.002362 
Dimensionality of Krylov space: 277

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432668  -0.417369  -0.181601  -0.162865  -0.139655  -0.121550  -0.117443  -0.107896  -0.077693  -0.064472  -0.048348  -0.046483  -0.009734  -0.006029  -0.000109  -0.000079  -0.000025   0.000017   0.000043 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000193c   9.7e-05c  0.000661c  0.000658c  0.000916c    0.00118   0.001056  0.000921c   0.001358   0.002406  0.000799c   0.00095c    0.0008c   0.001299    0.00109   0.001314  0.000964c  0.000738c   0.001154 
Dimensionality of Krylov space: 285

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432668  -0.417369  -0.181603  -0.162866  -0.139658  -0.121569  -0.117462  -0.107901  -0.077714  -0.064510  -0.048349  -0.046487  -0.009735  -0.006059  -0.000129  -0.000099  -0.000028   0.000016   0.000027 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000188c   9.6e-05c  0.000614c  0.000541c  0.000802c  0.000934c  0.000694c  0.000664c  0.000744c   0.001139  0.000808c  0.000783c  0.000704c  0.000636c  0.000721c  0.000921c  0.000925c  0.000551c  0.000682c 
Dimensionality of Krylov space: 286

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 -0.432668  -0.417369  -0.181603  -0.162866  -0.139658  -0.121569  -0.117463  -0.107901  -0.077714  -0.064515  -0.048349  -0.046487  -0.009735  -0.006059  -0.000129  -0.000099  -0.000028   0.000016   0.000027 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17         18         19 
 0.000183c   9.6e-05c  0.000614c   0.00055c  0.000804c  0.000934c  0.000698c  0.000651c  0.000744c  0.000943c  0.000805c  0.000756c  0.000705c  0.000644c  0.000721c  0.000932c   0.00092c  0.000543c  0.000717c 
Memory usage: 799.03 MiB
Date: Wed Aug  9 03:26:59 2023
