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

User:   aes38@compute-87
Date:   Tue Aug 22 01:51:46 2023
Arch:   x86_64
Pid:    560452
CWD:    /users/home/aes38/Rydberg/new/ammonia/tests/realfd
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 /users/home/aes38/Rydberg/new/ammonia/Real/fourthext/mixed.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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 

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

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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.85 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 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: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 1e-06 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 

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

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

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 407.59 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .----------------------------------------------------.  
             /|                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
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 |            .----------------------------------------------------.  
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 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 01:57:21    -8.134184  +1.90  -15.10c   -0.0000
iter:   2 02:06:39    -8.960869  +1.46  -4.00    +0.0000
iter:   3 02:08:13    -9.502594  +0.81  -4.30c   +0.0000
iter:   4 02:13:07    -9.137510  +0.63  -4.90c   -0.0000
iter:   5 02:16:05    -9.208903  -0.01  -4.03c   -0.0000
iter:   6 02:18:46    -9.212660  +0.51  -4.80c   -0.0000
iter:   7 02:21:28    -9.196053  +0.61  -5.24c   -0.0000
iter:   8 02:24:08    -9.226996  -0.01  -4.08c   -0.0000
iter:   9 02:26:29    -9.238271  -0.12  -4.81c   -0.0000
iter:  10 02:28:38    -9.242026  +0.20  -4.16c   -0.0000
iter:  11 02:30:08    -9.192210  +1.32  -4.98c   -0.0000
iter:  12 02:31:43    -9.248635  -0.38  -3.10    -0.0000
iter:  13 02:33:00    -9.250480  -0.57  -3.65    -0.0000
iter:  14 02:34:20    -9.251005c -0.32  -4.14c   -0.0000
iter:  15 02:35:25    -9.250347c +0.00  -4.30c   -0.0000
iter:  16 02:36:38    -9.238645  +0.72  -4.80c   -0.0000
iter:  17 02:37:21    -9.253055  -1.06  -4.40c   -0.0000
iter:  18 02:37:54    -9.253441  -1.92  -4.52c   -0.0000
iter:  19 02:39:40    -9.253502c -1.09  -4.07c   -0.0000
iter:  20 02:40:23    -9.252829c -0.45  -4.49c   -0.0000
iter:  21 02:41:01    -9.253727c -1.62  -4.61c   -0.0000
iter:  22 02:41:24    -9.253795c -2.47  -4.72c   -0.0000
iter:  23 02:41:52    -9.253785c -1.95  -4.82c   -0.0000
iter:  24 02:42:09    -9.253749c -1.52  -3.87    -0.0000
iter:  25 02:42:22    -9.253771c -1.65  -4.19c   -0.0000
iter:  26 02:42:34    -9.253834c -3.33  -4.46c   -0.0000
iter:  27 02:42:46    -9.253836c -4.06  -5.02c   -0.0000
iter:  28 02:43:04    -9.253834c -2.98  -4.21c   -0.0000
iter:  29 02:43:16    -9.253829c -2.53  -4.61c   -0.0000
iter:  30 02:43:29    -9.253837c -3.92  -5.20c   -0.0000
iter:  31 02:43:40    -9.253837c -4.27  -5.15c   -0.0000
iter:  32 02:43:53    -9.253837c -3.80  -4.94c   -0.0000
iter:  33 02:44:05    -9.253836c -3.32  -4.76c   -0.0000
iter:  34 02:44:17    -9.253837c -4.06  -4.93c   -0.0000
iter:  35 02:44:30    -9.253837c -4.81  -5.62c   -0.0000
iter:  36 02:44:47    -9.253837c -4.89  -4.58c   -0.0000
iter:  37 02:45:00    -9.253837c -4.46  -5.07c   -0.0000
iter:  38 02:45:17    -9.253837c -4.40  -4.78c   -0.0000
iter:  39 02:45:29    -9.253837c -4.46  -5.26c   -0.0000
iter:  40 02:45:47    -9.253837c -5.04  -4.72c   -0.0000
iter:  41 02:45:59    -9.253837c -4.75  -5.34c   -0.0000
iter:  42 02:46:11    -9.253837c -5.45  -5.74c   -0.0000
iter:  43 02:46:24    -9.253837c -4.92  -5.44c   -0.0000
iter:  44 02:46:41    -9.253837c -4.50  -4.75c   -0.0000
iter:  45 02:46:58    -9.253837c -4.52  -5.03c   -0.0000
iter:  46 02:47:16    -9.253837c -5.50  -5.02c   -0.0000
iter:  47 02:47:39    -9.253837c -5.59  -5.07c   -0.0000
iter:  48 02:47:56    -9.253837c -4.38  -4.92c   -0.0000
iter:  49 02:48:39    -9.253810c -2.03  -4.80c   -0.0000
iter:  50 02:49:22    -9.253837c -4.53  -4.83c   -0.0000
iter:  51 02:49:45    -9.253837c -4.95  -4.88c   -0.0000
iter:  52 02:50:29    -9.253832c -3.16  -4.77c   -0.0000
iter:  53 02:51:12    -9.253837c -4.06  -4.88c   -0.0000
iter:  54 02:51:24    -9.253832c -2.70  -4.91c   -0.0000
iter:  55 02:51:36    -9.253837c -5.11  -5.23c   -0.0000
iter:  56 02:51:49    -9.253837c -5.84  -5.35c   -0.0000
iter:  57 02:52:25    -9.253835c -3.62  -4.46c   -0.0000
iter:  58 02:53:19    -9.253837c -5.11  -3.78    -0.0000
iter:  59 02:53:31    -9.253834c -2.99  -4.92c   -0.0000
iter:  60 02:53:48    -9.253837c -4.91  -4.78c   -0.0000
iter:  61 02:54:24    -9.253836c -3.82  -4.99c   -0.0000
iter:  62 02:54:47    -9.253837c -5.13  -5.14c   -0.0000
iter:  63 02:55:23    -9.253837c -4.11  -4.66c   -0.0000
iter:  64 02:55:51    -9.253837c -5.15  -4.70c   -0.0000
iter:  65 02:56:03    -9.253837c -4.54  -5.46c   -0.0000
iter:  66 02:56:16    -9.253837c -5.64  -5.45c   -0.0000
iter:  67 02:56:44    -9.253837c -4.14  -4.42c   -0.0000
iter:  68 02:57:11    -9.253837c -5.49  -4.69c   -0.0000
iter:  69 02:57:24    -9.253837c -4.84  -5.06c   -0.0000
iter:  70 02:58:07    -9.253837c -4.93  -5.23c   -0.0000
iter:  71 02:58:50    -9.253837c -4.10  -4.36c   -0.0000
iter:  72 02:59:02    -9.253835c -3.08  -4.99c   -0.0000
iter:  73 02:59:14    -9.253837c -4.87  -5.70c   -0.0000
iter:  74 02:59:37    -9.253837c -5.88  -4.84c   -0.0000
iter:  75 03:00:00    -9.253837c -5.10  -4.93c   -0.0000
iter:  76 03:00:17    -9.253837c -4.98  -4.95c   -0.0000
iter:  77 03:00:45    -9.253837c -4.28  -4.77c   -0.0000
iter:  78 03:01:03    -9.253837c -4.90  -5.01c   -0.0000
iter:  79 03:01:36    -9.253831c -2.70  -4.45c   -0.0000
iter:  80 03:02:07    -9.253837c -4.64  -4.51c   -0.0000
iter:  81 03:02:19    -9.253837c -5.14  -5.18c   -0.0000
iter:  82 03:03:28    -9.253771c -1.99  -4.88c   -0.0000
iter:  83 03:04:38    -9.253837c -4.89  -4.45c   -0.0000
iter:  84 03:04:50    -9.253837c -5.28  -5.46c   -0.0000
iter:  85 03:05:13    -9.253837c -4.98  -5.03c   -0.0000
iter:  86 03:05:35    -9.253837c -4.17  -5.10c   -0.0000
iter:  87 03:05:57    -9.253837c -5.10  -5.03c   -0.0000
iter:  88 03:06:10    -9.253837c -5.36  -5.67c   -0.0000
iter:  89 03:06:22    -9.253837c -5.67  -5.41c   -0.0000
iter:  90 03:06:35    -9.253837c -3.75  -4.96c   -0.0000
iter:  91 03:08:08    -9.243770  +0.55  -5.44c   -0.0000
iter:  92 03:09:46    -9.253837  -4.74  -3.89    -0.0000
iter:  93 03:10:09    -9.253837  -3.96  -5.19c   -0.0000
iter:  94 03:10:47    -9.253833c -2.87  -4.69c   -0.0000
iter:  95 03:11:17    -9.253837c -4.01  -4.87c   -0.0000
iter:  96 03:12:00    -9.253836c -3.34  -5.22c   -0.0000
iter:  97 03:12:31    -9.253837c -5.17  -4.89c   -0.0000
iter:  98 03:13:01    -9.253836c -3.57  -4.74c   -0.0000
iter:  99 03:13:36    -9.253835c -3.18  -4.70c   -0.0000
iter: 100 03:13:59    -9.253837c -3.69  -4.97c   -0.0000
iter: 101 03:16:12    -9.251739c -0.18  -4.82c   -0.0000
iter: 102 03:18:07    -9.253836c -3.67  -3.92    -0.0000
iter: 103 03:18:30    -9.253837c -4.88  -4.81c   -0.0000
iter: 104 03:19:47    -9.253351c -0.81  -4.21c   -0.0000
iter: 105 03:21:04    -9.253837c -3.95  -4.09c   -0.0000
iter: 106 03:21:43    -9.253837c -3.89  -4.76c   -0.0000
iter: 107 03:21:55    -9.253837c -4.47  -5.07c   -0.0000
iter: 108 03:22:17    -9.253837c -6.17c -4.95c   -0.0000

Occupied states converged after 607 KS and 899 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:22:19  -14.435518     1.4e+02
iter:   2  03:22:21  -14.712372     7.3e+01
iter:   3  03:22:24  -14.603101     5.4e+02
iter:   4  03:22:26  -13.684616     3.4e+03
iter:   5  03:22:28  -14.786936     4.7e+01
iter:   6  03:22:31  -14.798453     3.3e+01
iter:   7  03:22:33  -14.800010     4.1e+01
iter:   8  03:22:36  -14.787410     8.6e+01
iter:   9  03:22:38  -14.756807     1.6e+02
iter:  10  03:22:40  -14.812785     1.2e+01
iter:  11  03:22:43  -14.812123     1.9e+01
iter:  12  03:22:45  -14.807657     3.2e+01
iter:  13  03:22:47  -14.765443     1.5e+02
iter:  14  03:22:50  -14.816102     7.8e+00
iter:  15  03:22:52  -14.818662     2.1e+00
iter:  16  03:22:54  -14.816227     1.0e+01
iter:  17  03:22:57  -14.816756     8.8e+00
iter:  18  03:22:59  -14.741788     2.4e+02
iter:  19  03:23:02  -14.818872     2.4e+00
iter:  20  03:23:04  -14.819669     3.8e-01
iter:  21  03:23:06  -14.819502     1.8e+00
iter:  22  03:23:09  -14.817475     8.2e+00
iter:  23  03:23:11  -14.820081     6.2e-01
iter:  24  03:23:14  -14.820275     5.0e-01
iter:  25  03:23:16  -14.814075     1.9e+01
iter:  26  03:23:18  -14.820367     7.1e-01
iter:  27  03:23:21  -14.820508     2.9e-01
iter:  28  03:23:23  -14.820145     1.3e+00
iter:  29  03:23:25  -14.811584     2.8e+01
iter:  30  03:23:28  -14.819804     2.7e+00
iter:  31  03:23:30  -14.820649     2.8e-01
iter:  32  03:23:33  -14.820075     2.1e+00
iter:  33  03:23:35  -14.819362     4.5e+00
iter:  34  03:23:37  -14.812812     2.4e+01
iter:  35  03:23:40  -14.820881     2.0e-01
iter:  36  03:23:42  -14.820803     8.5e-01
iter:  37  03:23:44  -14.819844     4.2e+00
iter:  38  03:23:47  -14.806210     4.4e+01
iter:  39  03:23:49  -14.820593     2.0e+00
iter:  40  03:23:52  -14.821323     1.8e-01
iter:  41  03:23:54  -14.819593     5.7e+00
iter:  42  03:23:56  -14.819314     6.6e+00
iter:  43  03:23:59  -14.799949     6.6e+01
iter:  44  03:24:01  -14.820171     4.3e+00
iter:  45  03:24:03  -14.821122     1.8e+00
iter:  46  03:24:06  -14.818747     9.1e+00
iter:  47  03:24:08  -14.807053     4.4e+01
iter:  48  03:24:10  -14.814262     1.9e+01
iter:  49  03:24:13  -14.816507     9.8e+00
iter:  50  03:24:15  -14.817954     2.8e+00
iter:  51  03:24:17  -14.496428     9.4e+02
iter:  52  03:24:20  -14.807446     3.5e+01
iter:  53  03:24:22  -14.819568     5.9e-01
iter:  54  03:24:25  -14.815311     1.4e+01
iter:  55  03:24:27  -14.815277     1.5e+01
iter:  56  03:24:29  -14.654248     4.9e+02
iter:  57  03:24:32  -14.817539     8.5e+00
iter:  58  03:24:34  -14.820426     5.3e-01
iter:  59  03:24:36  -14.818072     7.4e+00
iter:  60  03:24:39  -14.817163     9.3e+00
iter:  61  03:24:41  -14.657590     5.0e+02
iter:  62  03:24:43  -14.814746     1.8e+01
iter:  63  03:24:46  -14.820717     7.6e-01
iter:  64  03:24:48  -14.810123     3.5e+01
iter:  65  03:24:51  -14.810805     3.3e+01
iter:  66  03:24:53  -14.704096     3.3e+02
iter:  67  03:24:55  -14.821146     5.0e+00
iter:  68  03:24:58  -14.822537     2.5e+00
iter:  69  03:25:00  -14.821529     4.2e+00
iter:  70  03:25:02  -14.771860     1.5e+02
iter:  71  03:25:05  -14.819454     9.9e+00
iter:  72  03:25:07  -14.821894     4.6e+00
iter:  73  03:25:09  -14.819985     1.0e+01
iter:  74  03:25:12  -14.796243     8.2e+01
iter:  75  03:25:14  -14.818700     1.4e+01
iter:  76  03:25:17  -14.823117     1.5e+00
iter:  77  03:25:19  -14.823154     1.8e+00
iter:  78  03:25:21  -14.814836     2.7e+01
iter:  79  03:25:24  -14.818178     1.6e+01
iter:  80  03:25:26  -14.815823     2.2e+01
iter:  81  03:25:28  -14.820280     9.0e+00
iter:  82  03:25:31  -14.819353     1.0e+01
iter:  83  03:25:33  -14.773237     1.4e+02
iter:  84  03:25:35  -14.821374     4.2e+00
iter:  85  03:25:38  -14.822893     1.1e-01
iter:  86  03:25:40  -14.819203     1.0e+01
iter:  87  03:25:43  -14.818277     1.2e+01
iter:  88  03:25:45  -14.741832     2.4e+02
iter:  89  03:25:47  -14.819461     5.9e+00
iter:  90  03:25:50  -14.821492     4.2e-01
iter:  91  03:25:52  -14.818998     7.2e+00
iter:  92  03:25:54  -14.818230     8.0e+00
iter:  93  03:25:57  -14.782646     1.1e+02
iter:  94  03:25:59  -14.820127     7.3e-01
iter:  95  03:26:01  -14.820441     2.8e-01
iter:  96  03:26:04  -14.819652     2.9e+00
iter:  97  03:26:06  -14.818972     4.3e+00
iter:  98  03:26:09  -14.811622     2.4e+01
iter:  99  03:26:11  -14.820100     2.9e-01
iter: 100  03:26:13  -14.820110     4.1e-01
iter: 101  03:26:16  -14.819432     2.0e+00
iter: 102  03:26:18  -14.812915     1.9e+01
iter: 103  03:26:20  -14.819291     1.2e+00
iter: 104  03:26:23  -14.819705     5.7e-02
iter: 105  03:26:25  -14.819397     6.5e-01
iter: 106  03:26:28  -14.819022     1.5e+00
iter: 107  03:26:30  -14.819041     1.2e+00
iter: 108  03:26:32  -14.819478     4.0e-02
iter: 109  03:26:35  -14.819451     2.4e-01
iter: 110  03:26:37  -14.819438     3.2e-01
iter: 111  03:26:40  -14.817136     6.8e+00
iter: 112  03:26:42  -14.819375     2.7e-01
iter: 113  03:26:45  -14.819429     8.6e-02
iter: 114  03:26:47  -14.819258     4.8e-01
iter: 115  03:26:49  -14.818104     3.9e+00
iter: 116  03:26:52  -14.819252     4.3e-01
iter: 117  03:26:54  -14.819401     4.9e-02
iter: 118  03:26:56  -14.819376     1.4e-01
iter: 119  03:26:58  -14.818768     2.0e+00
iter: 120  03:27:01  -14.819335     3.2e-01
iter: 121  03:27:03  -14.819428     2.9e-02
iter: 122  03:27:06  -14.819399     8.1e-02
iter: 123  03:27:08  -14.819366     1.1e-01
iter: 124  03:27:10  -14.818617     2.1e+00
iter: 125  03:27:13  -14.819349     4.0e-02
iter: 126  03:27:15  -14.819363     1.8e-02
iter: 127  03:27:18  -14.819325     1.3e-01
iter: 128  03:27:20  -14.819146     6.8e-01
iter: 129  03:27:22  -14.819361     5.0e-02
iter: 130  03:27:25  -14.819379     1.4e-02
iter: 131  03:27:27  -14.819369     4.4e-02
iter: 132  03:27:29  -14.819030     9.4e-01
iter: 133  03:27:32  -14.819351     5.4e-02
iter: 134  03:27:34  -14.819368     1.1e-03
iter: 135  03:27:36  -14.819353     1.8e-02
iter: 136  03:27:39  -14.819322     7.8e-02
iter: 137  03:27:41  -14.819286     1.2e-01
iter: 138  03:27:44  -14.819327     5.5e-03
iter: 139  03:27:46  -14.819319     4.7e-02
iter: 140  03:27:48  -14.819328     4.7e-02
iter: 141  03:27:51  -14.818922     1.2e+00
iter: 142  03:27:53  -14.819340     2.7e-02
iter: 143  03:27:55  -14.819349     1.5e-03
iter: 144  03:27:58  -14.819337     2.5e-02
iter: 145  03:28:00  -14.819320     4.7e-02
iter: 146  03:28:03  -14.819306     4.5e-02
iter: 147  03:28:05  -14.819316     5.0e-03
iter: 148  03:28:07  -14.819309     2.2e-02
iter: 149  03:28:10  -14.819290     8.1e-02
iter: 150  03:28:12  -14.819317     1.2e-02
iter: 151  03:28:14  -14.819323     3.8e-03
iter: 152  03:28:17  -14.819315     4.2e-02
iter: 153  03:28:19  -14.819326     8.5e-03
iter: 154  03:28:21  -14.819325     6.6e-03
iter: 155  03:28:24  -14.819299     6.2e-02
iter: 156  03:28:26  -14.819318     2.8e-03
iter: 157  03:28:29  -14.819317     6.0e-03
iter: 158  03:28:31  -14.819309     2.9e-02
iter: 159  03:28:33  -14.819293     7.2e-02
iter: 160  03:28:36  -14.819316     3.7e-03
iter: 161  03:28:38  -14.819317     6.7e-04
iter: 162  03:28:41  -14.819315     8.2e-03
iter: 163  03:28:43  -14.819316     6.7e-03
iter: 164  03:28:45  -14.819274     1.3e-01
iter: 165  03:28:48  -14.819317     4.8e-03
iter: 166  03:28:50  -14.819318     4.1e-04

Unoccupied orbitals converged after 166 iterations

Converged after 108 iterations.

Dipole moment: (0.001378, -0.000787, -0.137081) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.456982)
   1 H  ( 0.000000,  0.000000,  0.009710)
   2 H  ( 0.000000,  0.000000,  0.007610)
   3 H  ( 0.000000,  0.000000,  0.009947)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:         +9.269025
Potential:       -9.679579
External:        +0.000000
XC:             -11.113242
Entropy (-ST):   +0.000000
Local:           +0.245326
SIC:             +2.024633
--------------------------
Free energy:     -9.253837
Extrapolated:    -9.253837

Spin contamination: 1.009226 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -35.43397    1.00000    -35.95909    1.00000
    1    -24.74458    1.00000    -24.85653    1.00000
    2    -24.72545    1.00000    -24.70226    1.00000
    3     -2.38229    1.00000    -21.61988    1.00000
    4    -11.54707    0.00000     -3.34780    0.00000
    5     -3.51149    0.00000     -1.45451    0.00000
    6     -1.74966    0.00000     -1.44082    0.00000
    7     -1.74690    0.00000     -0.29202    0.00000
    8     -0.90225    0.00000      0.04997    0.00000
    9     -0.80910    0.00000      0.05156    0.00000
   10     -0.80849    0.00000      0.43258    0.00000
   11     -0.46628    0.00000      0.62090    0.00000
   12     -0.46406    0.00000      0.62418    0.00000
   13     -0.30322    0.00000      0.71767    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -28.33645    1.00000    1    -28.05626    1.00000
    2    -28.29108    1.00000    0    -27.85125    1.00000
    1    -28.27306    1.00000    2    -27.47710    1.00000
    5    -11.50972    0.00000    3    -23.75315    1.00000
    6     -3.48913    0.00000    4     -3.30960    0.00000
    3     -2.38570    1.00000    5     -1.09886    0.00000
    7     -1.71188    0.00000    6     -0.90842    0.00000
    4     -1.63769    0.00000   11     -0.02441    0.00000
   11     -0.89540    0.00000   13      0.08530    0.00000
   13     -0.83269    0.00000   12      0.11023    0.00000
   10     -0.63316    0.00000   10      0.14451    0.00000
   12     -0.62623    0.00000    9      0.17886    0.00000
    8     -0.54825    0.00000    8      0.36021    0.00000
    9     -0.42435    0.00000    7      0.42387    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.862042 -11.077919  -0.215878    1.000  1.000
band:   1   10.846846 -11.067484  -0.220638    1.000  1.000
band:   2   10.846170 -11.066199  -0.220029    1.000  1.000
band:   3    1.721612  -2.100225  -0.378613    1.000  1.000
---------------------------------------------------------
Total       34.276670 -35.311827  -1.035157


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.197386 -10.406623  -0.209238    1.000  1.000
band:   1   10.216014 -10.439116  -0.223102    1.000  1.000
band:   2   10.074687 -10.293063  -0.218375    1.000  1.000
band:   3    9.813280 -10.152040  -0.338760    1.000  1.000
---------------------------------------------------------
Total       40.301367 -41.290842  -0.989475


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            1.584     0.002   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:                           0.064     0.064   0.0% |
 Hartree integrate/restrict:            0.070     0.070   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.310     0.020   0.0% |
  Communicate from 1D:                  0.046     0.046   0.0% |
  Communicate from 2D:                  0.044     0.044   0.0% |
  Communicate to 1D:                    0.051     0.051   0.0% |
  Communicate to 2D:                    0.049     0.049   0.0% |
  FFT 1D:                               0.029     0.029   0.0% |
  FFT 2D:                               0.071     0.071   0.0% |
 XC 3D grid:                            1.128     1.128   0.0% |
 vbar:                                  0.007     0.007   0.0% |
LCAO initialization:                    0.577     0.394   0.0% |
 LCAO eigensolver:                      0.114     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.106     0.106   0.0% |
  Orbital Layouts:                      0.005     0.005   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.042     0.042   0.0% |
 Set positions (LCAO WFS):              0.027     0.021   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.001     0.001   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.003     0.003   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                           5828.064     3.296   0.1% |
 Apply hamiltonian:                     0.385     0.385   0.0% |
 Direct Minimisation step:           5812.884    79.829   1.4% ||
  Get Search Direction:               576.062   576.062   9.9% |---|
  Gradient unoccupied orbitals:        96.430    36.187   0.6% |
   Apply hamiltonian:                  41.122    41.122   0.7% |
   Orthonormalize:                     19.121     0.066   0.0% |
    calc_s_matrix:                      4.154     4.154   0.1% |
    inverse-cholesky:                   1.496     1.496   0.0% |
    projections:                        0.032     0.032   0.0% |
    rotate_psi_s:                      13.373    13.373   0.2% |
  Inner loop:                        5043.672   180.590   3.1% ||
   Density:                             0.720     0.000   0.0% |
    Atomic density matrices:            0.144     0.144   0.0% |
    Mix:                                0.418     0.418   0.0% |
    Multipole moments:                  0.001     0.001   0.0% |
    Pseudo density:                     0.156     0.156   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:             3325.696    48.051   0.8% |
    KS e/g grid calculations:         281.703    19.958   0.3% |
     Apply hamiltonian:               261.745   261.745   4.5% |-|
    SIC e/g grid calculations:       2957.928    54.041   0.9% |
     Get Pseudo Potential:           2386.398  2386.398  40.9% |---------------|
     PAW:                             517.489   517.489   8.9% |---|
    Unitary gradients:                 38.014    38.014   0.7% |
   Hamiltonian:                        11.701     0.020   0.0% |
    Atomic:                             0.001     0.001   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.002     0.002   0.0% |
    Communicate:                        0.352     0.352   0.0% |
    Hartree integrate/restrict:         0.412     0.412   0.0% |
    New Kinetic Energy:                 0.544     0.544   0.0% |
    Poisson:                            1.951     0.087   0.0% |
     Communicate from 1D:               0.314     0.314   0.0% |
     Communicate from 2D:               0.280     0.280   0.0% |
     Communicate to 1D:                 0.286     0.286   0.0% |
     Communicate to 2D:                 0.333     0.333   0.0% |
     FFT 1D:                            0.189     0.189   0.0% |
     FFT 2D:                            0.462     0.462   0.0% |
    XC 3D grid:                         8.372     8.372   0.1% |
    vbar:                               0.046     0.046   0.0% |
   Unitary matrix:                      0.461     0.461   0.0% |
   Update Kohn-Sham energy:          1524.503     0.045   0.0% |
    Density:                           95.019     0.024   0.0% |
     Atomic density matrices:          20.874    20.874   0.4% |
     Mix:                              54.054    54.054   0.9% |
     Multipole moments:                 0.315     0.315   0.0% |
     Pseudo density:                   19.752    19.730   0.3% |
      Symmetrize density:               0.022     0.022   0.0% |
    Hamiltonian:                     1429.439     2.368   0.0% |
     Atomic:                            0.273     0.269   0.0% |
      XC Correction:                    0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:     0.259     0.259   0.0% |
     Communicate:                      46.366    46.366   0.8% |
     Hartree integrate/restrict:       51.549    51.549   0.9% |
     New Kinetic Energy:               73.833    73.833   1.3% ||
     Poisson:                         224.655    10.289   0.2% |
      Communicate from 1D:             36.036    36.036   0.6% |
      Communicate from 2D:             33.930    33.930   0.6% |
      Communicate to 1D:               34.278    34.278   0.6% |
      Communicate to 2D:               36.257    36.257   0.6% |
      FFT 1D:                          24.041    24.041   0.4% |
      FFT 2D:                          49.825    49.825   0.9% |
     XC 3D grid:                     1023.852  1023.852  17.5% |------|
     vbar:                              6.285     6.285   0.1% |
   projections:                         0.001     0.001   0.0% |
  Orthonormalize:                      16.892     0.048   0.0% |
   calc_s_matrix:                       2.923     2.923   0.1% |
   inverse-cholesky:                    5.320     5.320   0.1% |
   projections:                         0.022     0.022   0.0% |
   rotate_psi_s:                        8.578     8.578   0.1% |
 Inner loop:                            8.748     0.954   0.0% |
  Energy and gradients:                 5.838     0.052   0.0% |
   KS e/g grid calculations:            0.366     0.024   0.0% |
    Apply hamiltonian:                  0.342     0.342   0.0% |
   SIC e/g grid calculations:           5.331     0.096   0.0% |
    Get Pseudo Potential:               4.317     4.317   0.1% |
    PAW:                                0.918     0.918   0.0% |
   Unitary gradients:                   0.089     0.089   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.955     0.000   0.0% |
   Density:                             0.098     0.000   0.0% |
    Atomic density matrices:            0.017     0.017   0.0% |
    Mix:                                0.057     0.057   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.023     0.023   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.858     0.003   0.0% |
    Atomic:                             0.000     0.000   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
    Communicate:                        0.055     0.055   0.0% |
    Hartree integrate/restrict:         0.066     0.066   0.0% |
    New Kinetic Energy:                 0.105     0.105   0.0% |
    Poisson:                            0.269     0.017   0.0% |
     Communicate from 1D:               0.040     0.040   0.0% |
     Communicate from 2D:               0.039     0.039   0.0% |
     Communicate to 1D:                 0.036     0.036   0.0% |
     Communicate to 2D:                 0.041     0.041   0.0% |
     FFT 1D:                            0.037     0.037   0.0% |
     FFT 2D:                            0.060     0.060   0.0% |
    XC 3D grid:                         1.352     1.352   0.0% |
    vbar:                               0.008     0.008   0.0% |
 Orthonormalize:                        0.187     0.000   0.0% |
  Orthonormalize:                       0.187     0.000   0.0% |
   calc_s_matrix:                       0.020     0.020   0.0% |
   inverse-cholesky:                    0.094     0.094   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.072     0.072   0.0% |
 SIC e/g grid calculations:             2.565     0.083   0.0% |
  Get Pseudo Potential:                 2.013     2.013   0.0% |
  PAW:                                  0.468     0.468   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  9.899     9.899   0.2% |
--------------------------------------------------------------
Total:                                         5840.126 100.0%

Memory usage: 2.08 GiB
Date: Tue Aug 22 03:29:06 2023
