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

User:   aes38@compute-82
Date:   Fri Sep 15 13:16:29 2023
Arch:   x86_64
Pid:    1109087
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/Real/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

  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: 334.87 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:
  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: 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: 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: 334.87 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         iter
                         energy  eigst   dens             inner loop
iter:   1 13:17:11   -13.667362  +0.17  -3.48    +0.0000           9
iter:   2 13:17:25   -14.008814  -0.61  -4.05c   +0.0000           9
iter:   3 13:17:42   -14.082021  -0.84  -5.09c   +0.0000          11
iter:   4 13:17:56   -14.206139  -0.28  -4.16c   +0.0000           9
iter:   5 13:18:07   -14.216028  +0.52  -4.17c   -0.0000           7
iter:   6 13:18:18   -14.394592  +0.15  -4.57c   -0.0000           7
iter:   7 13:18:35   -14.486727  +0.57  -3.80    -0.0000          11
iter:   8 13:18:57   -14.387969  +1.51  -2.84    -0.0000          15
iter:   9 13:19:13   -14.525361  +0.45  -4.40c   -0.0000          10
iter:  10 13:19:29   -14.533685  +0.24  -5.19c   +0.0000          11
iter:  11 13:19:40   -14.542872  -0.12  -4.62c   +0.0000           7
iter:  12 13:19:55   -14.476987  +1.21  -3.69    +0.0000          10
iter:  13 13:20:10   -14.545356  -0.08  -4.16c   +0.0000          10
iter:  14 13:20:27   -14.549465  -0.92  -3.71    +0.0000          11
iter:  15 13:20:39   -14.548765c -0.28  -4.28c   -0.0000           8
iter:  16 13:20:54   -14.549056c -0.15  -4.42c   -0.0000          10
iter:  17 13:21:11   -14.528223  +0.75  -3.99    -0.0000          11
iter:  18 13:21:27   -14.551903  -0.84  -4.22c   -0.0000          11
iter:  19 13:21:45   -14.552732  -1.83  -4.23c   -0.0000          12
iter:  20 13:23:26   -14.651073  +1.37  -1.88    -0.0000          70
iter:  21 13:23:43   -14.525469  +0.95  -2.55    -0.0000           1
iter:  22 13:23:59   -14.573072  -0.16  -2.49    +0.0000           1
iter:  23 13:24:16   -14.486711  +0.87  -2.54    -0.0000           1
iter:  24 13:24:33   -14.556182  +0.08  -2.61    -0.0000           1
iter:  25 13:24:49   -14.558893  -0.05  -2.64    -0.0000           1
iter:  26 13:25:06   -14.563324  -1.33  -2.61    +0.0000           1
iter:  27 13:25:23   -14.562384c -1.16  -2.71    +0.0000           1
iter:  28 13:25:39   -14.558991c -0.53  -2.73    -0.0000           1
iter:  29 13:25:56   -14.564458c -1.45  -2.69    +0.0000           1
iter:  30 13:26:12   -14.563618c -1.63  -2.74    -0.0000           1
iter:  31 13:26:29   -14.562921c -1.12  -2.73    +0.0000           1
iter:  32 13:26:45   -14.562539c -1.38  -2.74    -0.0000           1
iter:  33 13:27:02   -14.571311  -0.19  -2.70    +0.0000           1
iter:  34 13:27:18   -14.568012  -0.96  -2.76    -0.0000           1
iter:  35 13:27:35   -14.572802c -0.16  -2.71    +0.0000           1
iter:  36 13:27:51   -14.560277  -0.33  -2.64    +0.0000           1
iter:  37 13:28:08   -14.562201  -0.24  -2.68    +0.0000           1
iter:  38 13:28:25   -14.563477c -0.47  -2.71    -0.0000           1
iter:  39 13:28:41   -14.566126c -1.49  -2.70    -0.0000           1
iter:  40 13:28:58   -14.561049c -0.29  -2.66    +0.0000           1
iter:  41 13:29:14   -14.565477c -1.37  -2.72    +0.0000           1
iter:  42 13:29:31   -14.565074c -1.71  -2.74    +0.0000           1
iter:  43 13:29:47   -14.572812  -0.07  -2.69    +0.0000           1
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iter: 514 15:12:50   -14.552774c -4.10  -4.22c   -0.0000           2
iter: 515 15:12:54   -14.552772c -3.14  -4.21c   -0.0000           2
iter: 516 15:13:03   -14.552759c -2.49  -3.70    -0.0000           6
iter: 517 15:13:16   -14.552773c -3.43  -3.53    +0.0000           8
iter: 518 15:13:18   -14.552775c -4.90  -4.73c   +0.0000           1
iter: 519 15:13:32   -14.552755c -3.01  -4.74c   +0.0000           9
iter: 520 15:13:44   -14.552775c -4.79  -3.24    -0.0000           8
iter: 521 15:13:47   -14.552775c -4.85  -4.79c   -0.0000           1
iter: 522 15:14:00   -14.552732c -2.34  -3.70    +0.0000           9
iter: 523 15:14:14   -14.552775c -4.32  -1.79    +0.0000           9
iter: 524 15:14:23   -14.552775c -4.06  -3.65    +0.0000           6
iter: 525 15:14:26   -14.552775c -4.85  -5.04c   +0.0000           1
iter: 526 15:14:40   -14.552727c -2.58  -3.59    +0.0000           9
iter: 527 15:14:51   -14.552776c -4.63  -3.80    -0.0000           7
iter: 528 15:15:03   -14.552775c -4.64  -3.53    -0.0000           8
iter: 529 15:15:07   -14.552775c -5.39  -4.73c   +0.0000           2
iter: 530 15:15:20   -14.552762c -3.44  -4.20c   +0.0000           9
iter: 531 15:15:33   -14.552775c -5.36  -3.67    -0.0000           8
iter: 532 15:15:35   -14.552775c -4.63  -5.19c   -0.0000           1
iter: 533 15:15:46   -14.552773c -4.00  -4.11c   +0.0000           7
iter: 534 15:15:57   -14.552776c -5.36  -3.80    -0.0000           7
iter: 535 15:16:00   -14.552776c -5.15  -5.27c   -0.0000           1
iter: 536 15:16:12   -14.552772c -3.17  -3.93    -0.0000           8
iter: 537 15:16:16   -14.552777c -4.59  -4.07c   -0.0000           2
iter: 538 15:16:30   -14.552591c -2.00  -3.50    -0.0000           9
iter: 539 15:16:43   -14.552775c -4.28  -3.99    -0.0000           9
iter: 540 15:16:46   -14.552777c -4.86  -4.56c   -0.0000           1
iter: 541 15:16:59   -14.552646c -1.64  -4.52c   +0.0000           9
iter: 542 15:17:13   -14.552772c -3.23  -2.92    -0.0000           9
iter: 543 15:17:25   -14.552746c -2.14  -2.79    -0.0000           8
iter: 544 15:17:38   -14.552776c -4.69  -2.90    -0.0000           8
iter: 545 15:17:40   -14.552776c -6.39c -5.66c   -0.0000           1

Occupied states converged after 233 e/g evaluations
Unoccupied states are not converged.

Converged after 545 iterations.

Dipole moment: (-0.001945, 0.000087, 0.041214) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.530218)
   1 C  ( 0.000000,  0.000000,  0.031037)
   2 H  ( 0.000000,  0.000000, -0.066871)
   3 H  ( 0.000000,  0.000000, -0.066871)

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

Kinetic:        +14.731055
Potential:      -17.491509
External:        +0.000000
XC:             -12.163744
Entropy (-ST):   +0.000000
Local:           +0.371423
SIC:             +0.000000
--------------------------
Free energy:    -14.552776
Extrapolated:   -14.552776

Spin contamination: 1.046754 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.49046    1.00000    -33.39281    1.00000
    1    -20.57597    1.00000    -21.04892    1.00000
    2    -17.05477    1.00000    -18.14940    1.00000
    3    -16.53931    1.00000    -17.06809    1.00000
    4    -15.44542    1.00000    -15.79797    1.00000
    5    -11.06269    0.00000    -13.19186    1.00000
    6     -6.93236    0.00000     -7.41637    0.00000
    7     -2.27706    0.00000     -1.68566    0.00000
    8     -1.53739    1.00000     -0.38280    0.00000
    9     -1.40581    0.00000     -0.34891    0.00000
   10     -1.19518    0.00000      0.43293    0.00000
   11     -0.10072    0.00000      0.59152    0.00000
   12      0.19107    0.00000      0.62133    0.00000
   13      0.20913    0.00000      0.67047    0.00000
   14      0.32871    0.00000      0.95874    0.00000
   15      6.78094    0.00000      1.09590    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.071     0.071   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.109     0.005   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:                                0.035     0.035   0.0% |
 Hartree integrate/restrict:                 0.043     0.043   0.0% |
 Poisson:                                    0.245     0.014   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.035     0.035   0.0% |
  Communicate to 1D:                         0.036     0.036   0.0% |
  Communicate to 2D:                         0.048     0.048   0.0% |
  FFT 1D:                                    0.024     0.024   0.0% |
  FFT 2D:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 0.770     0.770   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7264.154    18.472   0.3% |
 Apply hamiltonian:                          0.103     0.103   0.0% |
 Direct Minimisation step:                7210.186   111.341   1.5% ||
  Get Search Direction:                    337.151   337.151   4.6% |-|
  Inner loop:                             6736.707   283.896   3.9% |-|
   Energy and gradients:                   637.141    48.706   0.7% |
    Unitary gradients:                      74.126    74.126   1.0% |
    e/g grid calculations:                 514.309    39.895   0.5% |
     Apply hamiltonian:                    474.415   474.415   6.5% |--|
   Unitary matrix:                           1.640     1.640   0.0% |
   Update Kohn-Sham energy:               5814.029     0.160   0.0% |
    Density:                               294.336     0.086   0.0% |
     Atomic density matrices:               12.926    12.926   0.2% |
     Mix:                                  233.705   233.705   3.2% ||
     Multipole moments:                      0.843     0.843   0.0% |
     Pseudo density:                        46.777    46.704   0.6% |
      Symmetrize density:                    0.073     0.073   0.0% |
    Hamiltonian:                          5519.534    11.553   0.2% |
     Atomic:                                 0.821     0.807   0.0% |
      XC Correction:                         0.014     0.014   0.0% |
     Calculate atomic Hamiltonians:          1.077     1.077   0.0% |
     Communicate:                          155.384   155.384   2.1% ||
     Hartree integrate/restrict:           205.760   205.760   2.8% ||
     New Kinetic Energy:                   179.441   179.441   2.5% ||
     Poisson:                              943.625    49.785   0.7% |
      Communicate from 1D:                 163.619   163.619   2.2% ||
      Communicate from 2D:                 135.783   135.783   1.9% ||
      Communicate to 1D:                   140.769   140.769   1.9% ||
      Communicate to 2D:                   176.971   176.971   2.4% ||
      FFT 1D:                               97.015    97.015   1.3% ||
      FFT 2D:                              179.682   179.682   2.5% ||
     XC 3D grid:                          3993.799  3993.799  54.7% |---------------------|
     vbar:                                  28.074    28.074   0.4% |
  Orthonormalize:                           24.987     0.134   0.0% |
   calc_s_matrix:                            4.590     4.590   0.1% |
   inverse-cholesky:                         2.143     2.143   0.0% |
   projections:                              0.066     0.066   0.0% |
   rotate_psi_s:                            18.054    18.054   0.2% |
 Inner loop:                                 1.475     0.131   0.0% |
  Energy and gradients:                      0.133     0.010   0.0% |
   Unitary gradients:                        0.015     0.015   0.0% |
   e/g grid calculations:                    0.108     0.009   0.0% |
    Apply hamiltonian:                       0.099     0.099   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.211     0.000   0.0% |
   Density:                                  0.057     0.000   0.0% |
    Atomic density matrices:                 0.000     0.000   0.0% |
    Mix:                                     0.050     0.050   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.007     0.007   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.154     0.003   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:                             0.034     0.034   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.037     0.037   0.0% |
    Poisson:                                 0.194     0.011   0.0% |
     Communicate from 1D:                    0.033     0.033   0.0% |
     Communicate from 2D:                    0.028     0.028   0.0% |
     Communicate to 1D:                      0.029     0.029   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.020     0.020   0.0% |
     FFT 2D:                                 0.037     0.037   0.0% |
    XC 3D grid:                              0.837     0.837   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.047     0.000   0.0% |
  Orthonormalize:                            0.047     0.000   0.0% |
   calc_s_matrix:                            0.009     0.009   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.033     0.033   0.0% |
 Subspace diag:                             33.872     0.044   0.0% |
  calc_h_matrix:                            26.021     3.389   0.0% |
   Apply hamiltonian:                       22.632    22.632   0.3% |
  diagonalize:                               0.538     0.538   0.0% |
  rotate_psi:                                7.268     7.268   0.1% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      32.786    32.786   0.4% |
-------------------------------------------------------------------
Total:                                              7298.121 100.0%

Memory usage: 3.45 GiB
Date: Fri Sep 15 15:18:07 2023
