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

User:   aes38@compute-48
Date:   Mon Oct  2 15:12:27 2023
Arch:   x86_64
Pid:    250356
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/fourthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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 

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

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

Densities:
  Coarse grid: 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: 181.25 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

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.)

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

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

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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 243.36 MiB
  Calculator: 31.04 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.00 MiB
      Arrays: 8.10 MiB
      XC: 0.90 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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: all

... 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 15:13:38   -18.832094  -0.59  -4.32c   +0.0000           6
iter:   2 15:13:47   -18.845117  -1.31  -3.84    -0.0000           6
iter:   3 15:13:57   -18.845220  -0.62  -4.48c   -0.0000           7
iter:   4 15:14:04   -18.844274c -0.25  -3.93    -0.0000           5
iter:   5 15:14:11   -18.846023c -0.51  -4.29c   -0.0000           5
iter:   6 15:14:16   -18.847377c -1.26  -4.00c   -0.0000           3
iter:   7 15:14:23   -18.847750c -1.69  -4.30c   -0.0000           5
iter:   8 15:14:29   -18.847526c -1.03  -5.00c   -0.0000           4
iter:   9 15:14:35   -18.847865c -1.63  -5.64c   -0.0000           4
iter:  10 15:14:39   -18.847985c -2.29  -4.58c   -0.0000           3
iter:  11 15:14:44   -18.848008c -2.55  -4.35c   -0.0000           3
iter:  12 15:14:48   -18.848005c -2.28  -4.35c   +0.0000           3
iter:  13 15:14:53   -18.848029c -2.88  -4.77c   -0.0000           3
iter:  14 15:14:54   -18.848030c -2.83  -4.22c   -0.0000           1
iter:  15 15:14:56   -18.848036c -3.97  -4.47c   -0.0000           1
iter:  16 15:14:58   -18.848037c -3.72  -4.51c   +0.0000           1
iter:  17 15:15:00   -18.848031c -2.77  -4.44c   +0.0000           1
iter:  18 15:15:03   -18.848038c -3.98  -4.83c   -0.0000           1
iter:  19 15:15:04   -18.848039c -4.21  -4.79c   +0.0000           1
iter:  20 15:15:06   -18.848039c -4.03  -4.77c   +0.0000           1
iter:  21 15:15:08   -18.848032c -2.86  -4.53c   +0.0000           1
iter:  22 15:15:10   -18.848038c -4.50  -5.05c   +0.0000           1
iter:  23 15:15:12   -18.848039c -5.06  -5.43c   -0.0000           1
iter:  24 15:15:13   -18.848039c -4.75  -5.09c   +0.0000           1
iter:  25 15:15:15   -18.848039c -4.35  -5.16c   -0.0000           1
iter:  26 15:15:17   -18.848039c -5.28  -5.49c   -0.0000           1
iter:  27 15:15:19   -18.848039c -5.41  -5.61c   +0.0000           1
iter:  28 15:15:21   -18.848039c -5.31  -5.47c   -0.0000           1
iter:  29 15:15:24   -18.848039c -5.09  -5.47c   -0.0000           1
iter:  30 15:15:25   -18.848039c -6.03c -5.95c   -0.0000           1

Occupied states converged after 83 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:15:26  -16.471002     7.0e-01
iter:   2  15:15:26  -16.473428     7.8e-01
iter:   3  15:15:27  -16.464617     1.4e+01
iter:   4  15:15:27  -16.470501     6.9e+00
iter:   5  15:15:28  -16.473111     2.1e+00
iter:   6  15:15:28  -16.473711     5.0e-01
iter:   7  15:15:28  -16.472910     2.2e+00
iter:   8  15:15:29  -16.471024     7.3e+00
iter:   9  15:15:29  -16.473334     1.5e+00
iter:  10  15:15:30  -16.473377     1.4e+00
iter:  11  15:15:30  -16.470508     8.3e+00
iter:  12  15:15:30  -16.472408     3.6e+00
iter:  13  15:15:31  -16.473678     5.5e-01
iter:  14  15:15:31  -16.473904     9.0e-02
iter:  15  15:15:32  -16.473758     4.1e-01
iter:  16  15:15:32  -16.469179     1.3e+01
iter:  17  15:15:32  -16.473664     6.6e-01
iter:  18  15:15:33  -16.473912     1.1e-02
iter:  19  15:15:33  -16.473759     3.8e-01
iter:  20  15:15:34  -16.473714     4.6e-01
iter:  21  15:15:34  -16.473342     1.4e+00
iter:  22  15:15:34  -16.473837     1.6e-02
iter:  23  15:15:35  -16.473844     1.6e-02
iter:  24  15:15:35  -16.473822     8.0e-02
iter:  25  15:15:36  -16.473704     3.9e-01
iter:  26  15:15:36  -16.473841     3.3e-02
iter:  27  15:15:37  -16.473853     1.6e-02
iter:  28  15:15:38  -16.473807     1.3e-01
iter:  29  15:15:38  -16.473680     4.6e-01
iter:  30  15:15:39  -16.473819     7.8e-02
iter:  31  15:15:39  -16.473832     2.2e-02
iter:  32  15:15:40  -16.473816     5.3e-02
iter:  33  15:15:40  -16.473783     1.3e-01
iter:  34  15:15:41  -16.473794     9.0e-02
iter:  35  15:15:41  -16.473823     2.6e-02
iter:  36  15:15:42  -16.473809     6.2e-02
iter:  37  15:15:43  -16.473228     1.5e+00
iter:  38  15:15:43  -16.473725     2.3e-01
iter:  39  15:15:44  -16.473772     7.4e-02
iter:  40  15:15:44  -16.473641     3.5e-01
iter:  41  15:15:44  -16.473227     1.2e+00
iter:  42  15:15:45  -16.471990     3.3e+00
iter:  43  15:15:45  -16.471503     1.9e+00
iter:  44  15:15:46  -16.468723     1.6e+00
iter:  45  15:15:46  -16.464305     2.0e+00
iter:  46  15:15:46  -16.449506     2.9e+01
iter:  47  15:15:47  -16.423214     8.4e+01
iter:  48  15:15:47  -16.426398     7.3e+01
iter:  49  15:15:48  -16.428351     6.5e+01
iter:  50  15:15:48  -16.457033     5.9e+00
iter:  51  15:15:49  -16.462725     2.4e+00
iter:  52  15:15:49  -16.450950     3.7e+01
iter:  53  15:15:50  -16.447796     3.2e+01
iter:  54  15:15:50  -16.442603     2.2e+01
iter:  55  15:15:51  -16.447064     1.7e+00
iter:  56  15:15:51  -16.447007     1.3e+00
iter:  57  15:15:52  -16.425849     5.2e+01
iter:  58  15:15:52  -16.444992     2.5e+00
iter:  59  15:15:53  -16.445848     1.9e-01
iter:  60  15:15:53  -16.443887     2.6e+00
iter:  61  15:15:53  -16.442023     4.5e+00
iter:  62  15:15:54  -16.403630     9.6e+01
iter:  63  15:15:54  -16.439023     3.0e+00
iter:  64  15:15:55  -16.440317     4.0e-01
iter:  65  15:15:55  -16.438135     4.8e+00
iter:  66  15:15:55  -16.428211     2.9e+01
iter:  67  15:15:56  -16.437107     5.4e+00
iter:  68  15:15:56  -16.439130     5.3e-01
iter:  69  15:15:57  -16.439079     7.0e-01
iter:  70  15:15:57  -16.437478     4.7e+00
iter:  71  15:15:57  -16.438621     1.5e+00
iter:  72  15:15:58  -16.439041     4.9e-01
iter:  73  15:15:58  -16.439058     4.3e-01
iter:  74  15:15:59  -16.436026     8.9e+00
iter:  75  15:15:59  -16.439023     5.0e-01
iter:  76  15:16:00  -16.439237     2.1e-02
iter:  77  15:16:00  -16.439276     3.3e-02
iter:  78  15:16:01  -16.439090     8.4e-01
iter:  79  15:16:02  -16.439117     8.2e-01
iter:  80  15:16:02  -16.439360     2.0e-01
iter:  81  15:16:03  -16.439257     4.6e-01
iter:  82  15:16:03  -16.436601     7.2e+00
iter:  83  15:16:03  -16.439287     1.2e-01
iter:  84  15:16:04  -16.439332     1.1e-02
iter:  85  15:16:04  -16.439105     5.3e-01
iter:  86  15:16:05  -16.439047     5.7e-01
iter:  87  15:16:05  -16.439193     1.7e-01
iter:  88  15:16:06  -16.438978     8.0e-01
iter:  89  15:16:07  -16.439005     7.8e-01
iter:  90  15:16:07  -16.439272     7.3e-02
iter:  91  15:16:07  -16.439300     4.8e-02
iter:  92  15:16:08  -16.439242     2.7e-01
iter:  93  15:16:08  -16.439142     6.1e-01
iter:  94  15:16:09  -16.439338     6.7e-02
iter:  95  15:16:10  -16.439330     3.9e-02
iter:  96  15:16:10  -16.439180     2.1e-01
iter:  97  15:16:11  -16.438925     8.4e-01
iter:  98  15:16:11  -16.439228     6.6e-02
iter:  99  15:16:12  -16.439257     4.6e-03
iter: 100  15:16:12  -16.439254     2.8e-02
iter: 101  15:16:12  -16.439229     1.6e-01
iter: 102  15:16:13  -16.439288     1.2e-02
iter: 103  15:16:13  -16.439301     1.8e-03
iter: 104  15:16:14  -16.439304     1.3e-02
iter: 105  15:16:14  -16.439282     7.6e-02
iter: 106  15:16:14  -16.439300     1.3e-02
iter: 107  15:16:15  -16.439296     1.2e-03
iter: 108  15:16:15  -16.439278     3.1e-03
iter: 109  15:16:16  -16.439256     3.9e-02
iter: 110  15:16:16  -16.439263     1.6e-02
iter: 111  15:16:17  -16.439268     2.0e-03
iter: 112  15:16:17  -16.439271     2.4e-03
iter: 113  15:16:18  -16.439278     8.5e-03
iter: 114  15:16:18  -16.439281     1.7e-02
iter: 115  15:16:19  -16.439288     1.2e-02
iter: 116  15:16:19  -16.439290     2.8e-02
iter: 117  15:16:20  -16.439278     4.5e-02
iter: 118  15:16:20  -16.439286     7.3e-03
iter: 119  15:16:20  -16.439281     7.4e-04
iter: 120  15:16:21  -16.439274     1.5e-03
iter: 121  15:16:21  -16.439241     4.5e-02
iter: 122  15:16:22  -16.439256     2.4e-03
iter: 123  15:16:22  -16.439258     1.0e-04

Unoccupied orbitals converged after 123 iterations

Converged after 30 iterations.

Dipole moment: (0.000050, 0.000560, -0.493823) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.531358)
   1 C  ( 0.000000,  0.000000,  0.023977)
   2 H  ( 0.000000,  0.000000, -0.063514)
   3 H  ( 0.000000,  0.000000, -0.063514)

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

Kinetic:        +17.536941
Potential:      -19.910114
External:        +0.000000
XC:             -16.838817
Entropy (-ST):   +0.000000
Local:           +0.363951
SIC:             +0.000000
--------------------------
Free energy:    -18.848039
Extrapolated:   -18.848039

Spin contamination: 0.994068 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.09475    1.00000    -33.04137    1.00000
    1    -20.06879    1.00000    -20.54633    1.00000
    2    -16.26673    1.00000    -17.49315    1.00000
    3    -15.80792    1.00000    -16.27699    1.00000
    4    -14.66005    1.00000    -14.97711    1.00000
    5     -9.94762    0.00000    -12.54161    1.00000
    6     -6.53957    0.00000     -6.55884    0.00000
    7     -2.09214    0.00000     -1.68441    0.00000
    8     -1.56718    1.00000     -0.80922    0.00000
    9     -1.08163    0.00000     -0.55036    0.00000
   10     -0.79508    0.00000      0.03043    0.00000
   11     -0.36567    0.00000      0.21244    0.00000
   12     -0.10183    0.00000      0.53952    0.00000
   13     -0.07064    0.00000      0.55460    0.00000
   14      0.02216    0.00000      0.56448    0.00000
   15      0.02239    0.00000      0.62922    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.277     0.001   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:                                0.199     0.199   0.1% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.114     0.013   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.020     0.020   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.944     0.944   0.4% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 187.318     0.289   0.1% |
 Apply hamiltonian:                          0.162     0.162   0.1% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 185.676     4.053   1.7% ||
  Get Search Direction:                     32.530    32.530  13.6% |----|
  Gradient unoccupied orbitals:             31.279     4.500   1.9% ||
   Apply hamiltonian:                       24.455    24.455  10.2% |---|
   Orthonormalize:                           2.324     0.044   0.0% |
    calc_s_matrix:                           0.372     0.372   0.2% |
    inverse-cholesky:                        0.255     0.255   0.1% |
    projections:                             0.030     0.030   0.0% |
    rotate_psi_s:                            1.623     1.623   0.7% |
  Inner loop:                              117.210     2.638   1.1% |
   Energy and gradients:                    15.015     0.332   0.1% |
    Unitary gradients:                       0.653     0.653   0.3% |
    e/g grid calculations:                  14.031     0.285   0.1% |
     Apply hamiltonian:                     13.746    13.746   5.8% |-|
   Unitary matrix:                           0.045     0.045   0.0% |
   Update Kohn-Sham energy:                 99.513     0.004   0.0% |
    Density:                                 1.965     0.002   0.0% |
     Atomic density matrices:                0.195     0.195   0.1% |
     Mix:                                    1.442     1.442   0.6% |
     Multipole moments:                      0.021     0.021   0.0% |
     Pseudo density:                         0.306     0.304   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                            97.544     0.097   0.0% |
     Atomic:                                 0.043     0.043   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.031     0.031   0.0% |
     Communicate:                            7.641     7.641   3.2% ||
     Hartree integrate/restrict:             1.361     1.361   0.6% |
     New Kinetic Energy:                     1.032     1.032   0.4% |
     Poisson:                                7.864     0.260   0.1% |
      Communicate from 1D:                   1.694     1.694   0.7% |
      Communicate from 2D:                   1.443     1.443   0.6% |
      Communicate to 1D:                     1.380     1.380   0.6% |
      Communicate to 2D:                     1.756     1.756   0.7% |
      FFT 1D:                                0.520     0.520   0.2% |
      FFT 2D:                                0.811     0.811   0.3% |
     XC 3D grid:                            79.314    79.314  33.2% |------------|
     vbar:                                   0.160     0.160   0.1% |
  Orthonormalize:                            0.604     0.012   0.0% |
   calc_s_matrix:                            0.093     0.093   0.0% |
   inverse-cholesky:                         0.087     0.087   0.0% |
   projections:                              0.008     0.008   0.0% |
   rotate_psi_s:                             0.404     0.404   0.2% |
 Hamiltonian:                                1.146     0.001   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:                               0.093     0.093   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.092     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.929     0.929   0.4% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      50.139    50.139  21.0% |-------|
-------------------------------------------------------------------
Total:                                               238.760 100.0%

Memory usage: 487.91 MiB
Date: Mon Oct  2 15:16:26 2023
