
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-28
Date:   Sat Oct 21 22:53:53 2023
Arch:   x86_64
Pid:    640048
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pw/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 318587 (reduced to 159294)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*147*147 grid
  Fine grid: 270*294*294 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 270*294*294 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1196.04 MiB
  Calculator: 105.51 MiB
    Density: 33.87 MiB
      Arrays: 16.45 MiB
      Localized functions: 17.42 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.69 MiB
      Arrays: 12.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.47 MiB
    Wavefunctions: 58.95 MiB
      Arrays psit_nG: 1.62 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.56 MiB
      PW-descriptor: 56.51 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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. 1. ... 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # 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.)

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: 1196.04 MiB
  Calculator: 105.51 MiB
    Density: 33.87 MiB
      Arrays: 16.45 MiB
      Localized functions: 17.42 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.69 MiB
      Arrays: 12.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.47 MiB
    Wavefunctions: 58.95 MiB
      Arrays psit_nG: 1.62 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.56 MiB
      PW-descriptor: 56.51 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   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    20.000000    0.000000    0.000000   135     0.1481
  2. axis:    no     0.000000   21.897986    0.000000   147     0.1490
  3. axis:    no     0.000000    0.000000   21.799255   147     0.1483

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1485

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:57:42   -12.915867  +0.10  -4.15c   -0.0000          15
iter:   2 22:58:50   -13.228010  -0.46  -4.14c   -0.0000          11
iter:   3 22:59:57   -13.363163  -0.43  -4.33c   -0.0000          11
iter:   4 23:00:59   -13.424245  -0.05  -2.66    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   5 23:01:36   -13.604527  -1.13  -3.58    +0.0000           5
iter:   6 23:02:07   -13.704320  -0.65  -4.37c   -0.0000           5
iter:   7 23:02:50   -13.837446  -0.91  -4.30c   +0.0000           7
iter:   8 23:03:51   -13.913121  -0.47  -5.08c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   9 23:05:48   -13.085493  -1.32  -3.44    +0.0000           7
iter:  10 23:06:31   -13.163149  -1.73  -3.52    -0.0000           7
iter:  11 23:07:21   -13.219874  -1.07  -4.37c   +0.0000           8
iter:  12 23:08:04   -13.278396  -0.83  -4.24c   +0.0000           7
iter:  13 23:09:05   -13.361982  -0.98  -3.34    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  14 23:11:39   -12.913040  -1.62  -1.87    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 23:12:54   -13.420814  -2.02  -3.86    +0.0000           6
iter:  16 23:13:49   -13.467550  -1.91  -4.56c   -0.0000           9
iter:  17 23:14:38   -13.488039  -2.05  -3.99    -0.0000           8
iter:  18 23:15:33   -13.491960  -1.25  -4.77c   -0.0000           9
iter:  19 23:16:35   -13.478079  -0.55  -3.22    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  20 23:18:26   -12.989288  -1.77  -3.98    -0.0000           6
iter:  21 23:19:09   -13.049996  -1.42  -4.54c   +0.0000           7
iter:  22 23:19:58   -13.114506  -1.28  -4.38c   -0.0000           8
iter:  23 23:22:01   -13.183199  -0.92  -1.84    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  24 23:32:22   -13.154469  -1.19  -1.00    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  25 23:39:38   -15.072662  -0.53  -0.84    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  26 23:40:46   -13.187133  -1.25  -0.87    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  27 23:41:54   -13.207101  -1.25  -0.91    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  28 23:43:51   -13.241074  -1.82  -3.57    -0.0000           8
iter:  29 23:44:47   -13.314866  -1.78  -3.70    +0.0000           9
iter:  30 23:45:42   -13.374530  -1.53  -4.91c   +0.0000           9
iter:  31 23:46:44   -13.441957  -0.96  -4.89c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  32 23:47:58   -15.427189  -1.15  -5.03c   +0.0000           5
iter:  33 23:48:29   -15.562038  -1.19  -4.65c   +0.0000           5
iter:  34 23:49:06   -15.516763  -0.44  -4.93c   +0.0000           6
iter:  35 23:49:36   -15.590130  -2.24  -4.30c   +0.0000           5
iter:  36 23:50:01   -15.591375  -2.71  -4.74c   +0.0000           4
iter:  37 23:50:32   -15.592507c -3.06  -4.72c   +0.0000           5
iter:  38 23:51:03   -15.592655c -2.56  -3.81    +0.0000           5
iter:  39 23:51:21   -15.593088c -3.25  -4.90c   +0.0000           3
iter:  40 23:51:40   -15.593195c -4.11  -4.71c   +0.0000           3
iter:  41 23:51:52   -15.593212c -4.27  -4.79c   +0.0000           2
iter:  42 23:52:16   -15.593242c -4.59  -4.88c   +0.0000           4
iter:  43 23:52:41   -15.593251c -4.26  -4.93c   +0.0000           4
iter:  44 23:52:54   -15.593262c -5.34  -4.49c   -0.0000           2
iter:  45 23:53:06   -15.593263c -5.87  -4.50c   -0.0000           2
iter:  46 23:53:18   -15.593263c -5.88  -4.64c   +0.0000           2
iter:  47 23:53:37   -15.593263c -5.22  -5.35c   +0.0000           3
iter:  48 23:53:43   -15.593264c -6.48c -5.02c   +0.0000           1

Occupied states converged after 68 e/g evaluations
Unoccupied states are not converged.

Converged after 48 iterations.

Dipole moment: (0.000192, 0.000006, 0.522952) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.506990)
   1 C  ( 0.000000,  0.000000,  0.047309)
   2 H  ( 0.000000,  0.000000, -0.063293)
   3 H  ( 0.000000,  0.000000, -0.063292)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +18.023163
Potential:      -20.307482
External:        +0.000000
XC:             -13.479512
Entropy (-ST):   +0.000000
Local:           +0.170567
SIC:             +0.000000
--------------------------
Free energy:    -15.593264
Extrapolated:   -15.593264

Spin contamination: 0.940330 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.25285    1.00000    -32.11838    1.00000
    1    -19.08588    1.00000    -19.41896    1.00000
    2    -15.59889    1.00000    -16.65340    1.00000
    3    -15.29588    1.00000    -15.70418    1.00000
    4    -14.25815    1.00000    -14.60511    1.00000
    5     -9.78972    0.00000    -11.64217    1.00000
    6     -6.13642    0.00000     -6.10181    0.00000
    7     -2.10034    1.00000     -0.83401    0.00000
    8     -0.81793    0.00000     -0.08965    0.00000
    9     -0.64992    0.00000      0.05411    0.00000
   10     -0.22598    0.00000      0.20059    0.00000
   11     -0.18417    0.00000      0.28999    0.00000
   12      0.14237    0.00000      0.29630    0.00000
   13      0.20996    0.00000      0.31046    0.00000
   14      0.27967    0.00000      0.37669    0.00000
   15      0.45595    0.00000      0.41668    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.768     2.768   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.781     0.162   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.073     0.073   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 2.495     2.495   0.1% |
PWDescriptor:                                0.574     0.574   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3582.751     0.293   0.0% |
 Apply H:                                    0.553     0.552   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.747     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.306     2.306   0.1% |
  Multipole moments:                         0.003     0.003   0.0% |
  Pseudo density:                            0.438     0.438   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3570.255     0.997   0.0% |
  Get Search Direction:                      1.924     1.924   0.1% |
  Inner loop:                             3566.976     5.719   0.2% |
   Energy and gradients:                   327.340     0.331   0.0% |
    Unitary gradients:                       1.150     1.150   0.0% |
    e/g grid calculations:                 325.859     3.649   0.1% |
     Apply H:                              322.210   321.427   8.9% |---|
      HMM T:                                 0.783     0.783   0.0% |
   Unitary matrix:                           0.197     0.197   0.0% |
   Update Kohn-Sham energy:               3233.720     1.890   0.1% |
    Density:                              1598.489     0.015   0.0% |
     Atomic density matrices:                0.430     0.430   0.0% |
     Mix:                                 1341.258  1341.258  37.3% |--------------|
     Multipole moments:                      0.836     0.836   0.0% |
     Pseudo density:                       255.950   255.938   7.1% |--|
      Symmetrize density:                    0.011     0.011   0.0% |
    Hamiltonian:                          1633.340    90.687   2.5% ||
     Atomic:                                 0.127     0.125   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:         42.300    42.300   1.2% |
     Communicate:                           27.523    27.523   0.8% |
     New Kinetic Energy:                     0.585     0.585   0.0% |
     Poisson:                                2.698     2.698   0.1% |
     XC 3D grid:                          1469.420  1469.420  40.8% |---------------|
  Orthonormalize:                            0.358     0.011   0.0% |
   calc_s_matrix:                            0.039     0.039   0.0% |
   inverse-cholesky:                         0.022     0.022   0.0% |
   projections:                              0.233     0.233   0.0% |
   rotate_psi_s:                             0.053     0.053   0.0% |
 Hamiltonian:                                2.794     0.161   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.072     0.072   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.508     2.508   0.1% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              6.096     0.003   0.0% |
  calc_h_matrix:                             6.066     0.020   0.0% |
   Apply H:                                  6.046     6.032   0.2% |
    HMM T:                                   0.015     0.015   0.0% |
  diagonalize:                               0.016     0.016   0.0% |
  rotate_psi:                                0.012     0.012   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.465     8.465   0.2% |
-------------------------------------------------------------------
Total:                                              3597.339 100.0%

Memory usage: 1.63 GiB
Date: Sat Oct 21 23:53:50 2023
