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

User:   aes38@compute-19
Date:   Wed Aug  9 01:18:20 2023
Arch:   x86_64
Pid:    216810
CWD:    /users/home/aes38/Rydberg/new/water/reallcao/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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.612084   2.993049   3.253050   3.412148   3.482090   3.784188 

Residual maximum components:

         1          2          3          4          5          6 
  0.056763   0.591542   0.551953   0.524892   0.600465   0.694629 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.616071   1.696634   1.848982   2.149382   2.304332   2.545703 

Residual maximum components:

         1          2          3          4          5          6 
  0.026144   0.414987   0.410573   0.351997   0.398506   0.479117 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.617189   0.963761   1.154018   1.344180   1.904716   2.249870 

Residual maximum components:

         1          2          3          4          5          6 
  0.013003   0.288651   0.337104   0.276283   0.326479   0.560135 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.617476   0.468701   0.703089   0.874676   1.001275   1.341707 

Residual maximum components:

         1          2          3          4          5          6 
   0.00591   0.225463   0.216474   0.281027   0.235528   0.374712 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.617534   0.233290   0.380298   0.516928   0.709331   1.040901 

Residual maximum components:

         1          2          3          4          5          6 
  0.003199   0.139582   0.240488    0.26923   0.265371   0.241914 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.617552   0.115194   0.212954   0.229344   0.494675   0.821010 

Residual maximum components:

         1          2          3          4          5          6 
  0.001696   0.096644   0.104901   0.145275    0.35824   0.257142 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.617560   0.054561   0.116442   0.141125   0.226927   0.270426 

Residual maximum components:

         1          2          3          4          5          6 
 0.000568c   0.072628   0.140026   0.071956   0.175845   0.129778 
Dimensionality of Krylov space: 47

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.022916   0.047020   0.066244   0.109052   0.186351 

Residual maximum components:

         1          2          3          4          5          6 
 0.000484c    0.05031   0.065394   0.115474   0.103354   0.053268 
Dimensionality of Krylov space: 52

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.007485   0.016943   0.023386   0.052719   0.174614 

Residual maximum components:

         1          2          3          4          5          6 
 0.000355c   0.035505   0.067784   0.067131   0.059953   0.034717 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.002051   0.005112   0.006507   0.020220   0.171160 

Residual maximum components:

         1          2          3          4          5          6 
 0.000299c    0.01449   0.036267   0.023606   0.062943   0.022432 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000587   0.001435   0.001761   0.004558   0.169668 

Residual maximum components:

         1          2          3          4          5          6 
 0.000239c   0.007869   0.015247   0.012624   0.030541   0.013852 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000184   0.000315   0.000475   0.001373   0.168989 

Residual maximum components:

         1          2          3          4          5          6 
  0.00025c    0.00513   0.006139   0.006769   0.014909   0.008789 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000061   0.000080   0.000108   0.000386   0.168529 

Residual maximum components:

         1          2          3          4          5          6 
  0.00023c   0.003212   0.003835   0.003059   0.006312   0.006396 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000020   0.000025   0.000028   0.000111   0.168281 

Residual maximum components:

         1          2          3          4          5          6 
 0.000222c   0.002097   0.001732   0.001585   0.004007   0.003864 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000004   0.000007   0.000009   0.000028   0.167966 

Residual maximum components:

         1          2          3          4          5          6 
  0.00022c   0.00079c  0.000917c  0.000962c   0.001897   0.009506 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000004   0.000005   0.000008   0.000009   0.117736 

Residual maximum components:

         1          2          3          4          5          6 
 0.000209c  0.000779c  0.000952c   0.001053  0.000978c   0.139515 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000004   0.000005   0.000009   0.028537 

Residual maximum components:

         1          2          3          4          5          6 
 0.000206c  0.000632c   0.00085c  0.000876c   0.001088   0.070575 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.005293 

Residual maximum components:

         1          2          3          4          5          6 
  0.00021c  0.000443c  0.000497c  0.000849c  0.000868c    0.02721 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.001078 

Residual maximum components:

         1          2          3          4          5          6 
 0.000201c  0.000455c  0.000514c  0.000859c  0.000859c   0.012149 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.000309 

Residual maximum components:

         1          2          3          4          5          6 
 0.000197c  0.000395c  0.000482c  0.000824c  0.000909c    0.00557 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.000119 

Residual maximum components:

         1          2          3          4          5          6 
 0.000197c  0.000382c  0.000483c  0.000832c  0.000809c   0.003369 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.000044 

Residual maximum components:

         1          2          3          4          5          6 
  0.00019c  0.000384c  0.000525c  0.000809c  0.000755c   0.002778 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.000015 

Residual maximum components:

         1          2          3          4          5          6 
 0.000194c   0.00042c  0.000526c  0.000835c  0.000765c   0.001555 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6 
 -0.617561   0.000002   0.000002   0.000004   0.000005   0.000005 

Residual maximum components:

         1          2          3          4          5          6 
 0.000194c  0.000433c  0.000532c  0.000733c  0.000874c  0.000764c 
Memory usage: 706.57 MiB
Date: Wed Aug  9 01:54:32 2023
