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

User:   aes38@compute-61
Date:   Wed Aug  9 02:28:05 2023
Arch:   x86_64
Pid:    287693
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/firstext
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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.252455  -0.240653   2.864445   2.907843   2.945992   3.002470   3.050859 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.072667  0.000534c   0.294146   0.278535   0.269604    0.32462   0.315192 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.256339  -0.240653   1.566511   1.614853   1.681639   1.704296   1.738747 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.050389  0.000501c   0.265265   0.178194   0.220234   0.247623   0.244476 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.258255  -0.240653   0.907521   1.021786   1.030403   1.103832   1.219524 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.027893  0.000434c   0.297272    0.17251   0.270336     0.1993   0.200021 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259431  -0.240653   0.567796   0.628455   0.649422   0.800389   0.964476 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.015478  0.000437c   0.131742   0.237582   0.233368   0.363437   0.124935 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259800  -0.240653   0.341094   0.379899   0.454649   0.576085   0.638289 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.006357  0.000426c    0.19132   0.294191   0.154954   0.159645   0.051598 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259934  -0.240654   0.151565   0.176886   0.405996   0.458312   0.467068 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005042  0.000423c    0.07986   0.094236   0.108761   0.084694   0.099395 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259972  -0.240654   0.061100   0.086086   0.236967   0.394124   0.441464 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003747  0.000438c   0.079439   0.091465   0.133428   0.163075   0.036178 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259985  -0.240654   0.022210   0.039287   0.078108   0.172541   0.415546 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001676  0.000438c   0.047868   0.084595   0.105229   0.172826   0.091389 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259993  -0.240654   0.008101   0.014048   0.023853   0.069326   0.307811 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000463c  0.000442c   0.027298   0.057866   0.040665    0.06445   0.070823 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.002676   0.004098   0.009940   0.027663   0.276537 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000312c  0.000429c    0.02106   0.038364   0.035115   0.070734   0.027617 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000737   0.001185   0.002996   0.009211   0.272389 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000296c  0.000433c    0.01122   0.019472    0.01426   0.026011    0.02196 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000226   0.000333   0.000886   0.003031   0.269591 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00029c  0.000447c   0.006774   0.005439   0.006736   0.013235   0.020164 
Dimensionality of Krylov space: 75

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000063   0.000100   0.000329   0.000957   0.266236 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000292c  0.000439c   0.003617   0.002825   0.004322   0.007678    0.02283 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000017   0.000030   0.000108   0.000272   0.263467 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000252c  0.000437c   0.001869    0.00118   0.003463    0.00524   0.013688 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000005   0.000010   0.000034   0.000084   0.257930 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000276c  0.000436c  0.000908c   0.001092   0.001533   0.003177   0.034056 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000003   0.000004   0.000011   0.000027   0.233867 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000265c  0.000439c  0.000697c  0.000801c  0.000883c   0.001625   0.034063 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000002   0.000004   0.000006   0.000010   0.208138 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000261c   0.00044c  0.000591c  0.000739c  0.000883c  0.000746c   0.048007 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000001   0.000004   0.000005   0.000010   0.183839 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00026c  0.000441c  0.000372c  0.000623c  0.000726c  0.000832c   0.034525 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000001   0.000004   0.000005   0.000010   0.178226 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000259c  0.000443c  0.000411c  0.000627c  0.000726c  0.000711c   0.017744 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000001   0.000004   0.000005   0.000010   0.176020 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000256c  0.000446c  0.000273c  0.000634c  0.000723c  0.000745c   0.013426 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000001   0.000004   0.000005   0.000010   0.173558 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00026c  0.000447c  0.000292c  0.000633c  0.000706c  0.000771c   0.016618 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.155780 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000261c  0.000447c  0.000259c  0.000627c  0.000737c   0.00076c   0.078881 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.057373 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00026c  0.000446c  0.000259c  0.000632c  0.000694c  0.000752c   0.075572 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.016191 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000258c  0.000446c  0.000263c  0.000557c  0.000782c   0.00073c    0.03493 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.004701 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00026c  0.000448c  0.000249c  0.000586c  0.000727c  0.000705c   0.021737 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.001261 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000258c  0.000449c  0.000252c  0.000547c  0.000761c  0.000704c   0.009537 
Dimensionality of Krylov space: 101

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.000365 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000258c   0.00045c  0.000251c  0.000549c  0.000704c  0.000706c   0.005662 
Dimensionality of Krylov space: 102

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.000107 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000259c  0.000449c  0.000249c  0.000549c  0.000728c  0.000704c    0.00271 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.000032 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000259c  0.000449c  0.000253c  0.000546c  0.000736c  0.000699c   0.001987 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000004   0.000005   0.000009   0.000009 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000259c  0.000449c   0.00025c  0.000549c  0.000773c    0.00111  0.000938c 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.259994  -0.240654   0.000000   0.000002   0.000004   0.000005   0.000009 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000267c  0.000448c  0.000253c  0.000761c  0.000528c  0.000766c  0.000861c 
Memory usage: 769.68 MiB
Date: Wed Aug  9 03:17:19 2023
