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

User:   aes38@compute-51
Date:   Wed Aug  9 02:27:55 2023
Arch:   x86_64
Pid:    409208
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/fourthext
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 
 -0.724267  -0.684626   2.641056   2.694059   2.713798   2.790605   2.857931   2.906429   2.959636   3.019588   3.195460   3.207907   3.276619 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000279c   0.145122   0.307811   0.328696    0.37844   0.337895   0.334386   0.426905   0.441082   0.303135    0.37077   0.438788   0.368617 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.719679   1.184191   1.262463   1.368791   1.396649   1.470369   1.535294   1.607857   1.630235   1.687042   1.728728   1.838444 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000278c   0.036377   0.235978   0.271914   0.263049    0.25782   0.373285   0.333565   0.218154   0.207946   0.206548   0.169805    0.31845 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723082   0.586913   0.646118   0.704261   0.800744   0.851490   0.878950   0.920218   0.951443   1.043816   1.132088   1.334035 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000279c   0.017973   0.173347   0.254023   0.217124    0.26102   0.394847   0.222763   0.226955   0.248223   0.226797   0.299497   0.178357 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723824   0.215983   0.247934   0.309989   0.341356   0.381174   0.420682   0.448079   0.534205   0.609425   0.730766   0.975645 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000286c   0.008315   0.217232   0.147642   0.198871     0.1895   0.200337    0.22459   0.159558   0.139813   0.186791   0.182723   0.158182 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723963   0.036965   0.106513   0.112944   0.133182   0.149005   0.184825   0.236832   0.321558   0.336073   0.466536   0.600431 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.00028c   0.002665   0.119067   0.092118   0.093255    0.11344   0.134112   0.146085   0.106789   0.113762   0.208465    0.25471   0.221461 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723988  -0.033112   0.027005   0.033232   0.042572   0.052331   0.075817   0.093388   0.137788   0.176606   0.189787   0.237904 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000271c   0.001161   0.056273   0.093744   0.090031   0.060007   0.094764   0.079293   0.087258   0.066701   0.091438   0.103114   0.130683 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723993  -0.077224  -0.027683  -0.002340   0.003515   0.017278   0.034194   0.039083   0.075262   0.082749   0.112303   0.135404 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.00028c  0.000677c   0.057454   0.059205    0.05226   0.047084   0.033308   0.056304   0.040645   0.064511   0.072914   0.066898   0.083172 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723993  -0.123877  -0.068604  -0.036267  -0.015021  -0.004652   0.009596   0.013792   0.024801   0.042463   0.051913   0.079037 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000275c  0.000544c   0.047502   0.049947   0.043617   0.032385   0.026154   0.026302    0.03563    0.03505   0.047685   0.040786   0.062884 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723994  -0.158996  -0.113051  -0.071574  -0.042927  -0.018275   0.001866   0.003702   0.005434   0.015832   0.022223   0.027033 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000261c  0.000458c   0.035067   0.054373   0.029562   0.037545   0.036947   0.013611   0.015619   0.023354   0.028879   0.036161   0.041706 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723994  -0.178077  -0.157117  -0.083373  -0.071055  -0.042726  -0.007085   0.000782   0.001162   0.003582   0.005998   0.009394 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000245c  0.000379c   0.027769   0.035562   0.016781   0.031755   0.029594   0.028128   0.007731   0.011181   0.017415   0.028174   0.031697 
Dimensionality of Krylov space: 129

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723994  -0.185241  -0.171404  -0.086289  -0.082502  -0.051342  -0.027734   0.000215   0.000308   0.001140   0.001555   0.002634 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000228c  0.000295c   0.015578   0.020052   0.010482   0.018047   0.013701   0.044201   0.003957   0.004923   0.008993      0.012   0.013759 
Dimensionality of Krylov space: 140

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723994  -0.186782  -0.175245  -0.087208  -0.086505  -0.053221  -0.048917   0.000051   0.000062   0.000305   0.000342   0.000699 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000234c  0.000294c   0.008129   0.010735   0.004814   0.010389   0.005082   0.022731   0.001891   0.002358   0.006035   0.005053   0.006628 
Dimensionality of Krylov space: 151

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723995  -0.187041  -0.175967  -0.087458  -0.087312  -0.053518  -0.052705   0.000012   0.000016   0.000069   0.000078   0.000204 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.00023c  0.000256c   0.002591   0.003654   0.002472   0.004715   0.002083   0.010316  0.000855c  0.000985c   0.002229   0.002943   0.002685 
Dimensionality of Krylov space: 160

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723995  -0.187092  -0.176155  -0.087555  -0.087510  -0.053578  -0.053406   0.000009   0.000014   0.000015   0.000020   0.000063 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000226c  0.000269c   0.001193    0.00237   0.002069   0.002157   0.001216   0.003724   0.00089c  0.000728c   0.001044   0.001149   0.001549 
Dimensionality of Krylov space: 169

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723995  -0.187110  -0.176215  -0.087596  -0.087566  -0.053584  -0.053547   0.000002   0.000005   0.000008   0.000013   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000206c  0.000252c    0.00107   0.001347   0.001313   0.001582  0.000959c   0.001712  0.000738c  0.000561c  0.000698c  0.000766c   0.001021 
Dimensionality of Krylov space: 175

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.724267  -0.723995  -0.187118  -0.176231  -0.087616  -0.087580  -0.053588  -0.053574  -0.000001   0.000001   0.000006   0.000009   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000201c  0.000247c  0.000465c   0.00076c  0.000842c  0.000924c  0.000951c  0.000734c  0.000699c  0.000635c  0.000577c   0.00039c  0.000737c 
Memory usage: 777.39 MiB
Date: Wed Aug  9 03:34:10 2023
