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

User:   aes38@compute-22
Date:   Wed Aug  9 01:21:14 2023
Arch:   x86_64
Pid:    212311
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.417152   2.800694   2.949320   2.986776   3.046183   3.119683   3.232457   3.320855   3.384671 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.061687   0.355714   0.417222   0.421722   0.452828   0.341264   0.348219    0.46253   0.426856 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.433553   1.508249   1.630754   1.757939   1.795569   1.901484   1.931616   2.022563   2.064601 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.019292   0.274624   0.350967    0.22536   0.275792   0.294288   0.287672   0.287137   0.209234 
Dimensionality of Krylov space: 27

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.435815   0.807792   0.944807   1.070815   1.113216   1.218972   1.268544   1.294910   1.358620 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.016105   0.287664   0.231368   0.232282    0.26168   0.199283   0.227974   0.236088   0.277319 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436538   0.378662   0.547713   0.578377   0.740951   0.765451   0.904112   0.962023   1.062985 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.008046   0.244408   0.281486   0.385304   0.269092   0.412102    0.47843   0.141962   0.198933 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436785   0.206225   0.236300   0.245395   0.329137   0.410129   0.494145   0.576822   0.615014 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.00469   0.151314   0.170094   0.103492   0.165027   0.152516    0.16134   0.346786   0.139632 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436877   0.078737   0.114997   0.140243   0.196739   0.210977   0.279644   0.338803   0.365323 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002361   0.110838   0.119904   0.149023   0.159162   0.225549   0.056491   0.156193   0.224632 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436903   0.010412   0.039968   0.045774   0.069368   0.105544   0.131590   0.167132   0.288011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.00165   0.068115   0.061926    0.05688   0.105128   0.094539   0.098574   0.092289   0.024703 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436910  -0.021412   0.008209   0.014740   0.018730   0.040318   0.056771   0.103208   0.285010 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000684c   0.044235    0.04221   0.030767   0.052835   0.052462   0.057944    0.05092   0.011071 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436910  -0.047758  -0.013115   0.002308   0.005030   0.014758   0.017522   0.029649   0.074842 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000621c   0.022144   0.039818   0.021872   0.026327   0.048494   0.053765   0.051414   0.061001 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436910  -0.053591  -0.043415  -0.008120   0.001346   0.003143   0.005678   0.010369   0.021159 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000528c   0.023448   0.035716   0.047228   0.013376   0.025638   0.019104   0.037757   0.072189 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436910  -0.068846  -0.046753  -0.030627   0.000354   0.000923   0.001743   0.002738   0.004036 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00056c   0.048535   0.010312   0.042038   0.008475   0.007546   0.014224   0.016153    0.01606 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.085575  -0.047502  -0.039924   0.000092   0.000362   0.000510   0.000845   0.001206 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000434c   0.028025   0.006864   0.019686   0.003257   0.004696   0.007013   0.006097   0.010475 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.090887  -0.047714  -0.042491   0.000022   0.000139   0.000163   0.000349   0.000487 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000425c   0.011572   0.005061   0.008664    0.00131   0.002835    0.00264   0.003905   0.003757 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092389  -0.047805  -0.043300   0.000001   0.000039   0.000062   0.000185   0.000279 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000421c    0.00803   0.003039   0.005405  0.000737c   0.001407   0.002522   0.001878   0.002292 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092805  -0.047848  -0.043534  -0.000001   0.000012   0.000022   0.000143   0.000211 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000427c   0.004429   0.001533   0.002919   0.001026  0.000743c   0.001281   0.001106   0.001743 
Dimensionality of Krylov space: 134

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092934  -0.047869  -0.043613  -0.000007   0.000009   0.000012   0.000134   0.000178 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000421c   0.002386   0.001016   0.002158  0.000576c  0.000628c  0.000603c  0.000559c   0.001224 
Dimensionality of Krylov space: 138

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092981  -0.047876  -0.043643  -0.000007   0.000007   0.000010   0.000127   0.000146 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00042c   0.001188   0.00054c   0.001004  0.000567c  0.000738c  0.000698c   0.001284   0.001285 
Dimensionality of Krylov space: 142

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092996  -0.047877  -0.043653  -0.000009   0.000003   0.000010   0.000081   0.000134 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000418c  0.000909c  0.000502c  0.000626c  0.000482c  0.000865c  0.000769c   0.001819   0.00037c 
Dimensionality of Krylov space: 143

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092997  -0.047877  -0.043653  -0.000015  -0.000002   0.000010   0.000047   0.000133 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000409c  0.000832c  0.000501c  0.000621c  0.000889c  0.000635c  0.000777c   0.001162  0.000293c 
Dimensionality of Krylov space: 144

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.436911  -0.092997  -0.047877  -0.043653  -0.000020  -0.000003   0.000010   0.000039   0.000133 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000408c  0.000821c  0.000501c  0.000695c  0.000499c  0.000479c  0.000775c   0.00045c  0.000296c 
Memory usage: 765.96 MiB
Date: Wed Aug  9 02:12:06 2023
