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

User:   aes38@compute-33
Date:   Mon Aug 21 10:27:10 2023
Arch:   x86_64
Pid:    581249
CWD:    /users/home/aes38/Rydberg/new/water/Real/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: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 318.18 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 0. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 318.18 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:29:11    -4.456919  +0.63  -4.84c   +0.0000
iter:   2 10:30:01    -4.879900  -0.10  -5.00c   +0.0000
iter:   3 10:30:47    -4.936712  -0.72  -4.97c   +0.0000
iter:   4 10:31:33    -4.970231  -0.92  -4.98c   +0.0000
iter:   5 10:32:17    -4.955635  +0.33  -5.14c   -0.0000
iter:   6 10:32:58    -4.992723  -0.17  -4.42c   -0.0000
iter:   7 10:33:36    -4.997178  -0.68  -4.65c   -0.0000
iter:   8 10:34:15    -4.995568  +0.03  -4.75c   +0.0000
iter:   9 10:34:47    -4.998665c -1.73  -4.83c   -0.0000
iter:  10 10:35:19    -4.998698c -1.54  -4.91c   -0.0000
iter:  11 10:35:56    -4.998643c -1.12  -5.54c   -0.0000
iter:  12 10:36:29    -4.997833c -0.44  -4.81c   -0.0000
iter:  13 10:36:56    -4.998853c -2.14  -4.61c   -0.0000
iter:  14 10:37:22    -4.998877c -3.48  -4.82c   -0.0000
iter:  15 10:37:55    -4.998864c -2.07  -5.17c   -0.0000
iter:  16 10:38:27    -4.998871c -2.14  -5.15c   -0.0000
iter:  17 10:38:53    -4.998887c -2.73  -5.11c   -0.0000
iter:  18 10:39:13    -4.998892c -4.09  -4.63c   -0.0000
iter:  19 10:39:34    -4.998893c -4.27  -5.08c   -0.0000
iter:  20 10:39:54    -4.998893c -3.89  -4.82c   -0.0000
iter:  21 10:40:14    -4.998891c -3.19  -4.77c   -0.0000
iter:  22 10:40:35    -4.998893c -5.05  -5.28c   -0.0000
iter:  23 10:40:55    -4.998893c -6.01  -5.86c   -0.0000
iter:  24 10:41:15    -4.998893c -5.31  -5.45c   -0.0000
iter:  25 10:41:36    -4.998893c -4.81  -5.41c   -0.0000
iter:  26 10:41:57    -4.998893c -5.81  -5.61c   -0.0000
iter:  27 10:42:17    -4.998893c -6.35  -6.17c   -0.0000
iter:  28 10:42:38    -4.998893c -6.51  -5.66c   -0.0000
iter:  29 10:43:04    -4.998893c -5.09  -5.18c   -0.0000
iter:  30 10:43:23    -4.998893c -5.14  -5.61c   -0.0000
iter:  31 10:43:49    -4.998893c -5.75  -5.23c   -0.0000
iter:  32 10:44:09    -4.998893c -5.63  -5.64c   -0.0000
iter:  33 10:44:34    -4.998893c -5.36  -5.14c   -0.0000
iter:  34 10:45:00    -4.998893c -5.97  -5.21c   -0.0000
iter:  35 10:45:21    -4.998893c -4.97  -6.07c   -0.0000
iter:  36 10:45:41    -4.998893c -6.28  -6.33c   -0.0000
iter:  37 10:46:01    -4.998893c -8.03c -6.44c   -0.0000

Occupied states converged after 97 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:46:09  -14.916636     2.4e+00
iter:   2  10:46:20  -15.080278     4.6e+00
iter:   3  10:46:30  -15.134085     1.2e+01
iter:   4  10:46:40  -15.158774     7.6e+00
iter:   5  10:46:51  -15.118789     1.1e+02
iter:   6  10:47:01  -15.092340     6.6e+01
iter:   7  10:47:11  -15.101026     6.7e+00
iter:   8  10:47:21  -15.104147     1.3e+01
iter:   9  10:47:33  -15.084642     1.3e+02
iter:  10  10:47:44  -15.155217     2.1e+01
iter:  11  10:47:54  -15.162441     4.0e+01
iter:  12  10:48:05  -14.868841     7.3e+02
iter:  13  10:48:16  -15.179372     9.1e+00
iter:  14  10:48:27  -15.188529     1.0e+00
iter:  15  10:48:38  -15.190694     5.9e+00
iter:  16  10:48:49  -15.184921     1.8e+01
iter:  17  10:49:00  -15.181600     2.2e+01
iter:  18  10:49:11  -15.189172     6.2e+00
iter:  19  10:49:22  -15.189993     5.0e+00
iter:  20  10:49:32  -15.171997     5.3e+01
iter:  21  10:49:42  -15.191386     3.3e+00
iter:  22  10:49:52  -15.193028     2.6e-01
iter:  23  10:50:03  -15.191697     5.0e+00
iter:  24  10:50:13  -15.191662     4.5e+00
iter:  25  10:50:24  -15.044536     3.1e+02
iter:  26  10:50:35  -15.192506     1.5e+00
iter:  27  10:50:46  -15.193426     5.5e-02
iter:  28  10:50:55  -15.193146     1.2e+00
iter:  29  10:51:06  -15.192684     2.6e+00
iter:  30  10:51:17  -15.188720     1.2e+01
iter:  31  10:51:28  -15.193626     9.1e-01
iter:  32  10:51:39  -15.194088     1.1e-01
iter:  33  10:51:50  -15.193312     1.5e+00
iter:  34  10:52:02  -15.192802     2.5e+00
iter:  35  10:52:12  -15.184830     1.4e+01
iter:  36  10:52:23  -15.191650     1.0e+00
iter:  37  10:52:34  -15.190414     3.6e+00
iter:  38  10:52:46  -15.188815     4.8e+00
iter:  39  10:52:57  -15.150569     7.7e+01
iter:  40  10:53:08  -15.181965     1.5e+01
iter:  41  10:53:19  -15.187900     6.1e+00
iter:  42  10:53:29  -15.188247     5.4e+00
iter:  43  10:53:40  -15.133178     1.2e+02
iter:  44  10:53:51  -15.185329     1.3e+01
iter:  45  10:54:01  -15.192913     1.2e+00
iter:  46  10:54:12  -15.192050     3.7e+00
iter:  47  10:54:24  -15.179987     3.2e+01
iter:  48  10:54:34  -15.192068     2.5e+00
iter:  49  10:54:46  -15.193132     6.9e-01
iter:  50  10:54:56  -15.192862     1.0e+00
iter:  51  10:55:06  -15.160962     7.4e+01
iter:  52  10:55:17  -15.186381     1.5e+01
iter:  53  10:55:27  -15.192663     1.5e+00
iter:  54  10:55:37  -15.191808     3.3e+00
iter:  55  10:55:48  -15.182944     2.6e+01
iter:  56  10:56:00  -15.191987     3.4e+00
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iter: 219  11:16:43  -15.056768     1.2e+01
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iter: 221  11:16:59  -15.062178     1.4e-01
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iter: 225  11:17:28  -15.015919     4.2e+00
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iter: 236  11:18:49  -14.974153     9.5e+01
iter: 237  11:18:56  -15.005995     7.5e-01
iter: 238  11:19:03  -15.006353     5.5e-02
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iter: 241  11:19:25  -14.982595     4.8e+01
iter: 242  11:19:32  -14.999686     2.1e-01
iter: 243  11:19:39  -14.999884     3.1e-02
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iter: 245  11:19:53  -14.994977     7.2e+00
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iter: 256  11:21:14  -14.990404     2.0e-01
iter: 257  11:21:21  -14.989742     6.6e-01
iter: 258  11:21:28  -14.988170     2.6e+00
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iter: 260  11:21:42  -14.988591     4.9e-02
iter: 261  11:21:50  -14.988274     6.4e-02
iter: 262  11:21:58  -14.987218     1.9e+00
iter: 263  11:22:05  -14.987523     1.3e-01
iter: 264  11:22:12  -14.987409     3.5e-02
iter: 265  11:22:20  -14.987203     1.1e-01
iter: 266  11:22:27  -14.986588     6.6e-01
iter: 267  11:22:34  -14.986764     8.4e-02
iter: 268  11:22:41  -14.986750     2.9e-03
iter: 269  11:22:48  -14.986606     2.4e-02
iter: 270  11:22:55  -14.986321     3.8e-01
iter: 271  11:23:02  -14.986159     1.2e-01
iter: 272  11:23:09  -14.986171     7.5e-03
iter: 273  11:23:16  -14.986113     4.5e-02
iter: 274  11:23:23  -14.985933     9.0e-02
iter: 275  11:23:31  -14.985408     6.4e-01
iter: 276  11:23:38  -14.985363     5.5e-02
iter: 277  11:23:46  -14.985308     1.6e-02
iter: 278  11:23:53  -14.985112     4.0e-02
iter: 279  11:24:00  -14.984710     5.0e-01
iter: 280  11:24:07  -14.984696     1.2e-01
iter: 281  11:24:14  -14.984593     6.1e-02
iter: 282  11:24:21  -14.984554     2.9e-02
iter: 283  11:24:29  -14.984515     4.7e-02
iter: 284  11:24:37  -14.984385     1.1e-01
iter: 285  11:24:44  -14.984389     3.2e-03
iter: 286  11:24:51  -14.984374     5.8e-03
iter: 287  11:24:58  -14.984297     1.1e-02
iter: 288  11:25:06  -14.984054     4.4e-01
iter: 289  11:25:13  -14.984213     1.2e-02
iter: 290  11:25:20  -14.984211     8.8e-04
iter: 291  11:25:27  -14.984175     1.4e-02
iter: 292  11:25:34  -14.984153     7.6e-03
iter: 293  11:25:42  -14.984114     1.2e-02
iter: 294  11:25:49  -14.984121     1.9e-04

Unoccupied orbitals converged after 294 iterations

Converged after 37 iterations.

Dipole moment: (-0.000000, -0.000000, 0.340989) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.547898)
   1 H  ( 0.000000,  0.000000, -0.017685)
   2 H  ( 0.000000,  0.000000, -0.017685)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +16.125666
Potential:      -13.259418
External:        +0.000000
XC:              -8.201995
Entropy (-ST):   +0.000000
Local:           +0.336853
SIC:             +0.000000
--------------------------
Free energy:     -4.998893
Extrapolated:    -4.998893

Spin contamination: 0.874714 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.77131    1.00000    -30.89585    1.00000
    1    -17.55682    1.00000    -17.95331    1.00000
    2    -13.34039    0.00000    -16.77511    1.00000
    3    -11.92776    1.00000    -12.48877    1.00000
    4     -2.88466    1.00000     -1.92446    0.00000
    5     -1.24847    0.00000     -0.10489    0.00000
    6     -0.53033    0.00000      0.15897    0.00000
    7     -0.40618    0.00000      0.34108    0.00000
    8     -0.07259    0.00000      0.46185    0.00000
    9      0.11924    0.00000      0.57649    0.00000
   10      0.33621    0.00000      0.76173    0.00000
   11      0.36827    0.00000      0.77084    0.00000
   12      0.41172    0.00000      0.78231    0.00000
   13      0.41468    0.00000      0.83526    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.366     0.366   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.691     0.006   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.155     0.155   0.0% |
 Hartree integrate/restrict:                 0.185     0.185   0.0% |
 Poisson:                                    0.606     0.034   0.0% |
  Communicate from 1D:                       0.104     0.104   0.0% |
  Communicate from 2D:                       0.086     0.086   0.0% |
  Communicate to 1D:                         0.091     0.091   0.0% |
  Communicate to 2D:                         0.117     0.117   0.0% |
  FFT 1D:                                    0.050     0.050   0.0% |
  FFT 2D:                                    0.124     0.124   0.0% |
 XC 3D grid:                                 2.716     2.716   0.1% |
 vbar:                                       0.022     0.022   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3509.893     4.245   0.1% |
 Apply hamiltonian:                          0.788     0.788   0.0% |
 Direct Minimisation step:                3499.660   227.716   6.5% |--|
  Get Search Direction:                   2353.929  2353.929  66.7% |--------------------------|
  Gradient unoccupied orbitals:            309.408    66.363   1.9% ||
   Apply hamiltonian:                      209.154   209.154   5.9% |-|
   Orthonormalize:                          33.892     0.119   0.0% |
    calc_s_matrix:                           4.704     4.704   0.1% |
    inverse-cholesky:                       19.817    19.817   0.6% |
    projections:                             0.067     0.067   0.0% |
    rotate_psi_s:                            9.185     9.185   0.3% |
  Inner loop:                              603.680    13.921   0.4% |
   Energy and gradients:                   157.461     0.842   0.0% |
    Unitary gradients:                      14.424    14.424   0.4% |
    e/g grid calculations:                 142.196     0.973   0.0% |
     Apply hamiltonian:                    141.223   141.223   4.0% |-|
   Unitary matrix:                           0.067     0.067   0.0% |
   Update Kohn-Sham energy:                432.231     0.005   0.0% |
    Density:                                36.236     0.003   0.0% |
     Atomic density matrices:                4.187     4.187   0.1% |
     Mix:                                   28.403    28.403   0.8% |
     Multipole moments:                      1.381     1.381   0.0% |
     Pseudo density:                         2.260     2.245   0.1% |
      Symmetrize density:                    0.016     0.016   0.0% |
    Hamiltonian:                           395.991     0.216   0.0% |
     Atomic:                                 0.054     0.054   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.053     0.053   0.0% |
     Communicate:                           13.778    13.778   0.4% |
     Hartree integrate/restrict:            13.631    13.631   0.4% |
     New Kinetic Energy:                    43.503    43.503   1.2% |
     Poisson:                               53.423     3.922   0.1% |
      Communicate from 1D:                   8.550     8.550   0.2% |
      Communicate from 2D:                   8.382     8.382   0.2% |
      Communicate to 1D:                     7.301     7.301   0.2% |
      Communicate to 2D:                     8.881     8.881   0.3% |
      FFT 1D:                                4.824     4.824   0.1% |
      FFT 2D:                               11.564    11.564   0.3% |
     XC 3D grid:                           270.496   270.496   7.7% |--|
     vbar:                                   0.838     0.838   0.0% |
  Orthonormalize:                            4.928     0.013   0.0% |
   calc_s_matrix:                            0.856     0.856   0.0% |
   inverse-cholesky:                         2.812     2.812   0.1% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             1.241     1.241   0.0% |
 Inner loop:                                 5.003     0.230   0.0% |
  Energy and gradients:                      1.174     0.005   0.0% |
   Unitary gradients:                        0.161     0.161   0.0% |
   e/g grid calculations:                    1.008     0.004   0.0% |
    Apply hamiltonian:                       1.004     1.004   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.598     0.000   0.0% |
   Density:                                  0.362     0.000   0.0% |
    Atomic density matrices:                 0.026     0.026   0.0% |
    Mix:                                     0.287     0.287   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.024     0.024   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.236     0.003   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.078     0.078   0.0% |
    Hartree integrate/restrict:              0.116     0.116   0.0% |
    New Kinetic Energy:                      0.307     0.307   0.0% |
    Poisson:                                 0.552     0.032   0.0% |
     Communicate from 1D:                    0.149     0.149   0.0% |
     Communicate from 2D:                    0.061     0.061   0.0% |
     Communicate to 1D:                      0.042     0.042   0.0% |
     Communicate to 2D:                      0.150     0.150   0.0% |
     FFT 1D:                                 0.050     0.050   0.0% |
     FFT 2D:                                 0.068     0.068   0.0% |
    XC 3D grid:                              2.158     2.158   0.1% |
    vbar:                                    0.022     0.022   0.0% |
 Orthonormalize:                             0.197     0.000   0.0% |
  Orthonormalize:                            0.197     0.000   0.0% |
   calc_s_matrix:                            0.037     0.037   0.0% |
   inverse-cholesky:                         0.092     0.092   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.068     0.068   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.835    13.835   0.4% |
-------------------------------------------------------------------
Total:                                              3527.786 100.0%

Memory usage: 1.05 GiB
Date: Mon Aug 21 11:25:58 2023
