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

User:   aes38@compute-75
Date:   Mon Aug 21 10:31:43 2023
Arch:   x86_64
Pid:    645833
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/Real/secondext
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

  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -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: 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*144 grid
  Fine grid: 264*288*288 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*288 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 326.30 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
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. 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: 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

  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -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.)

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: 326.30 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:34:02   -15.471509  +0.08  -3.84    -2.0000
iter:   2 10:34:58   -15.732966  -0.69  -3.42    -2.0000
iter:   3 10:35:57   -15.773730  -1.08  -4.12c   -2.0000
iter:   4 10:36:55   -15.807069  -0.60  -3.73    -2.0000
iter:   5 10:37:47   -15.791660  +0.07  -4.15c   -2.0000
iter:   6 10:38:44   -15.834721  -0.94  -5.33c   -2.0000
iter:   7 10:39:42   -15.841599  -1.32  -5.11c   -2.0000
iter:   8 10:40:40   -15.841883  -0.01  -4.79c   -2.0000
iter:   9 10:41:39   -15.752686  +1.35  -4.68c   -2.0000
iter:  10 10:42:37   -15.847772  -0.74  -3.76    -2.0000
iter:  11 10:43:21   -15.848854  -2.20  -4.90c   -2.0000
iter:  12 10:44:05   -15.848367c -0.55  -4.14c   -2.0000
iter:  13 10:44:51   -15.848236c -0.39  -4.36c   -2.0000
iter:  14 10:45:35   -15.833976  +0.55  -3.87    -2.0000
iter:  15 10:46:19   -15.850277  -1.95  -4.33c   -2.0000
iter:  16 10:46:57   -15.850394  -3.10  -4.83c   -2.0000
iter:  17 10:47:40   -15.850297c -1.30  -4.73c   -2.0000
iter:  18 10:48:24   -15.849378c -0.57  -4.95c   -2.0000
iter:  19 10:49:00   -15.850508c -2.51  -4.43c   -2.0000
iter:  20 10:49:36   -15.850522c -3.35  -4.90c   -2.0000
iter:  21 10:50:14   -15.850525c -2.80  -4.15c   -2.0000
iter:  22 10:50:52   -15.850506c -2.19  -4.67c   -2.0000
iter:  23 10:51:15   -15.850532c -3.23  -4.58c   -2.0000
iter:  24 10:51:37   -15.850535c -3.76  -4.49c   -2.0000
iter:  25 10:52:01   -15.850535c -3.61  -4.62c   -2.0000
iter:  26 10:52:25   -15.850523c -2.54  -4.28c   -2.0000
iter:  27 10:52:47   -15.850536c -4.20  -4.82c   -2.0000
iter:  28 10:53:04   -15.850537c -4.84  -5.21c   -2.0000
iter:  29 10:53:21   -15.850537c -4.72  -4.92c   -2.0000
iter:  30 10:53:36   -15.850535c -3.40  -4.71c   -2.0000
iter:  31 10:53:58   -15.850537c -4.55  -4.66c   -2.0000
iter:  32 10:54:15   -15.850537c -4.61  -5.04c   -2.0000
iter:  33 10:54:31   -15.850537c -4.89  -5.57c   -2.0000
iter:  34 10:54:47   -15.850537c -4.65  -5.13c   -2.0000
iter:  35 10:55:04   -15.850537c -4.79  -5.56c   -2.0000
iter:  36 10:55:20   -15.850537c -5.75  -6.06c   -2.0000
iter:  37 10:55:35   -15.850537c -6.38  -6.02c   -2.0000
iter:  38 10:55:50   -15.850537c -5.61  -5.80c   -2.0000
iter:  39 10:56:07   -15.850537c -5.31  -5.79c   -2.0000
iter:  40 10:56:23   -15.850537c -5.67  -5.74c   -2.0000
iter:  41 10:56:40   -15.850537c -6.87  -6.31c   -2.0000
iter:  42 10:56:57   -15.850537c -6.52  -6.14c   -2.0000
iter:  43 10:57:14   -15.850537c -6.14  -6.20c   -2.0000
iter:  44 10:57:31   -15.850537c -5.46  -5.95c   -2.0000
iter:  45 10:57:48   -15.850537c -7.57c -6.37c   -2.0000

Occupied states converged after 136 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:57:54  -15.791845     2.3e+00
iter:   2  10:58:01  -15.884335     4.8e+00
iter:   3  10:58:08  -15.904907     5.3e+00
iter:   4  10:58:17  -15.906311     2.4e+00
iter:   5  10:58:24  -15.891620     1.3e+01
iter:   6  10:58:32  -15.867610     1.3e+01
iter:   7  10:58:39  -15.905178     1.8e+00
iter:   8  10:58:47  -15.921151     2.7e+00
iter:   9  10:58:55  -15.927165     3.3e+00
iter:  10  10:59:02  -15.923773     6.8e+00
iter:  11  10:59:10  -15.925763     3.6e+00
iter:  12  10:59:18  -15.920948     4.7e+00
iter:  13  10:59:25  -15.912794     2.7e+01
iter:  14  10:59:33  -15.924105     1.6e+01
iter:  15  10:59:41  -15.929979     4.2e+00
iter:  16  10:59:48  -15.929495     1.1e+00
iter:  17  10:59:56  -15.929002     8.6e-01
iter:  18  11:00:03  -15.921262     2.0e+01
iter:  19  11:00:11  -15.930111     9.0e-01
iter:  20  11:00:18  -15.931517     1.4e-01
iter:  21  11:00:26  -15.932233     3.7e-02
iter:  22  11:00:33  -15.932333     2.6e-01
iter:  23  11:00:41  -15.931344     2.6e+00
iter:  24  11:00:48  -15.932377     2.4e-01
iter:  25  11:00:56  -15.932733     3.5e-02
iter:  26  11:01:04  -15.932936     9.0e-02
iter:  27  11:01:11  -15.932845     4.6e-02
iter:  28  11:01:19  -15.930996     1.6e+00
iter:  29  11:01:27  -15.932110     3.4e-01
iter:  30  11:01:34  -15.932363     1.4e-01
iter:  31  11:01:42  -15.932381     6.7e-02
iter:  32  11:01:49  -15.932465     2.5e-01
iter:  33  11:01:57  -15.932627     4.0e-01
iter:  34  11:02:05  -15.932823     9.6e-02
iter:  35  11:02:12  -15.932874     1.3e-02
iter:  36  11:02:19  -15.932855     3.3e-02
iter:  37  11:02:27  -15.932772     2.0e-01
iter:  38  11:02:34  -15.932755     1.3e-01
iter:  39  11:02:42  -15.932784     8.4e-03
iter:  40  11:02:49  -15.932746     2.1e-02
iter:  41  11:02:57  -15.932569     3.3e-01
iter:  42  11:03:04  -15.932711     3.0e-02
iter:  43  11:03:11  -15.932743     4.0e-03
iter:  44  11:03:19  -15.932743     3.0e-02
iter:  45  11:03:26  -15.932780     5.3e-02
iter:  46  11:03:34  -15.932714     3.5e-01
iter:  47  11:03:42  -15.932851     2.4e-03
iter:  48  11:03:49  -15.932856     3.4e-03
iter:  49  11:03:57  -15.932862     7.1e-03
iter:  50  11:04:04  -15.932813     1.1e-01
iter:  51  11:04:11  -15.932851     1.1e-02
iter:  52  11:04:19  -15.932854     1.7e-03
iter:  53  11:04:26  -15.932843     7.3e-03
iter:  54  11:04:34  -15.932826     1.4e-02
iter:  55  11:04:41  -15.932798     1.2e-02
iter:  56  11:04:49  -15.932813     1.0e-03
iter:  57  11:04:56  -15.932819     2.0e-04

Unoccupied orbitals converged after 57 iterations

Converged after 45 iterations.

Dipole moment: (0.000000, -0.000000, 0.522446) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.478191)
   1 C  ( 0.000000,  0.000000, -0.068309)
   2 H  ( 0.000000,  0.000000, -0.078997)
   3 H  ( 0.000000,  0.000000, -0.078997)

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

Kinetic:        +19.685434
Potential:      -22.074661
External:        +0.000000
XC:             -13.833151
Entropy (-ST):   +0.000000
Local:           +0.371841
SIC:             +0.000000
--------------------------
Free energy:    -15.850537
Extrapolated:   -15.850537

Spin contamination: 0.027187 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.12506    1.00000    -31.95217    1.00000
    1    -18.75672    1.00000    -19.53825    1.00000
    2    -15.37837    1.00000    -16.61918    1.00000
    3    -15.08034    1.00000    -15.69554    1.00000
    4    -14.12454    1.00000    -14.51602    1.00000
    5     -9.62444    0.00000    -11.64841    1.00000
    6     -6.00513    0.00000     -6.32635    0.00000
    7     -0.99572    0.00000     -2.15063    1.00000
    8     -0.37810    0.00000     -1.21900    0.00000
    9      0.03703    0.00000     -1.15401    0.00000
   10      0.15270    0.00000     -0.65234    0.00000
   11      0.40609    0.00000     -0.31252    0.00000
   12      0.57769    0.00000      0.02430    0.00000
   13      0.64121    0.00000      0.09138    0.00000
   14      0.75110    0.00000      0.10653    0.00000
   15      0.75372    0.00000      0.24834    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.386     0.386   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.902     0.017   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:                                0.127     0.127   0.0% |
 Hartree integrate/restrict:                 0.158     0.158   0.0% |
 Poisson:                                    0.698     0.077   0.0% |
  Communicate from 1D:                       0.113     0.113   0.0% |
  Communicate from 2D:                       0.087     0.087   0.0% |
  Communicate to 1D:                         0.112     0.112   0.0% |
  Communicate to 2D:                         0.142     0.142   0.0% |
  FFT 1D:                                    0.053     0.053   0.0% |
  FFT 2D:                                    0.114     0.114   0.0% |
 XC 3D grid:                                 2.891     2.891   0.1% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1983.702     4.511   0.2% |
 Apply hamiltonian:                          1.152     1.152   0.1% |
 Direct Minimisation step:                1972.964   108.248   5.4% |-|
  Get Search Direction:                    889.879   889.879  44.4% |-----------------|
  Gradient unoccupied orbitals:             58.239    13.133   0.7% |
   Apply hamiltonian:                       37.724    37.724   1.9% ||
   Orthonormalize:                           7.382     0.020   0.0% |
    calc_s_matrix:                           0.880     0.880   0.0% |
    inverse-cholesky:                        3.925     3.925   0.2% |
    projections:                             0.009     0.009   0.0% |
    rotate_psi_s:                            2.548     2.548   0.1% |
  Inner loop:                              910.002    21.825   1.1% |
   Energy and gradients:                   241.194     1.393   0.1% |
    Unitary gradients:                      16.867    16.867   0.8% |
    e/g grid calculations:                 222.934     2.048   0.1% |
     Apply hamiltonian:                    220.886   220.886  11.0% |---|
   Unitary matrix:                           0.170     0.170   0.0% |
   Update Kohn-Sham energy:                646.813     0.020   0.0% |
    Density:                                50.223     0.005   0.0% |
     Atomic density matrices:                5.912     5.912   0.3% |
     Mix:                                   38.251    38.251   1.9% ||
     Multipole moments:                      2.429     2.429   0.1% |
     Pseudo density:                         3.625     3.609   0.2% |
      Symmetrize density:                    0.017     0.017   0.0% |
    Hamiltonian:                           596.570     0.283   0.0% |
     Atomic:                                 0.101     0.100   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.051     0.051   0.0% |
     Communicate:                           21.125    21.125   1.1% |
     Hartree integrate/restrict:            18.534    18.534   0.9% |
     New Kinetic Energy:                    87.816    87.816   4.4% |-|
     Poisson:                               83.968     5.326   0.3% |
      Communicate from 1D:                  14.349    14.349   0.7% |
      Communicate from 2D:                  13.230    13.230   0.7% |
      Communicate to 1D:                    11.496    11.496   0.6% |
      Communicate to 2D:                    17.477    17.477   0.9% |
      FFT 1D:                                7.847     7.847   0.4% |
      FFT 2D:                               14.243    14.243   0.7% |
     XC 3D grid:                           383.353   383.353  19.1% |-------|
     vbar:                                   1.340     1.340   0.1% |
  Orthonormalize:                            6.597     0.017   0.0% |
   calc_s_matrix:                            0.983     0.983   0.0% |
   inverse-cholesky:                         3.484     3.484   0.2% |
   projections:                              0.007     0.007   0.0% |
   rotate_psi_s:                             2.105     2.105   0.1% |
 Inner loop:                                 4.923     0.203   0.0% |
  Energy and gradients:                      1.202     0.006   0.0% |
   Unitary gradients:                        0.093     0.093   0.0% |
   e/g grid calculations:                    1.103     0.019   0.0% |
    Apply hamiltonian:                       1.084     1.084   0.1% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.518     0.000   0.0% |
   Density:                                  0.261     0.000   0.0% |
    Atomic density matrices:                 0.043     0.043   0.0% |
    Mix:                                     0.198     0.198   0.0% |
    Multipole moments:                       0.005     0.005   0.0% |
    Pseudo density:                          0.015     0.015   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.257     0.002   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:                             0.120     0.120   0.0% |
    Hartree integrate/restrict:              0.114     0.114   0.0% |
    New Kinetic Energy:                      0.451     0.451   0.0% |
    Poisson:                                 0.509     0.030   0.0% |
     Communicate from 1D:                    0.095     0.095   0.0% |
     Communicate from 2D:                    0.104     0.104   0.0% |
     Communicate to 1D:                      0.060     0.060   0.0% |
     Communicate to 2D:                      0.133     0.133   0.0% |
     FFT 1D:                                 0.026     0.026   0.0% |
     FFT 2D:                                 0.059     0.059   0.0% |
    XC 3D grid:                              2.053     2.053   0.1% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.152     0.000   0.0% |
  Orthonormalize:                            0.152     0.000   0.0% |
   calc_s_matrix:                            0.037     0.037   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.030     0.030   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.759    14.759   0.7% |
-------------------------------------------------------------------
Total:                                              2002.752 100.0%

Memory usage: 1.21 GiB
Date: Mon Aug 21 11:05:06 2023
