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

User:   aes38@compute-40
Date:   Mon Aug 21 10:27:09 2023
Arch:   x86_64
Pid:    770993
CWD:    /users/home/aes38/Rydberg/new/ammonia/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 340.11 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

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

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: 340.11 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
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    /         |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
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 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:37:48   -10.050014  +0.63  -0.64    +0.0000
iter:   2 10:39:13   -10.074642  +0.34  -1.66    -0.0000
iter:   3 10:40:37   -10.196964  +0.08  -1.92    -0.0000
iter:   4 10:42:00   -10.245723  -0.15  -2.13    -0.0000
iter:   5 10:43:23   -10.273923  -0.36  -2.30    +0.0000
iter:   6 10:44:45   -10.288744  -0.55  -2.41    +0.0000
iter:   7 10:46:08   -10.301271  -0.71  -2.49    -0.0000
iter:   8 10:47:30   -10.295852  -0.85  -2.58    +0.0000
iter:   9 10:48:55   -10.321189  -0.96  -2.57    +0.0000
iter:  10 10:50:21   -10.369067  -1.03  -2.54    -0.0000
iter:  11 10:51:39   -10.384189  -1.12  -3.97    -0.0000
iter:  12 10:52:25   -10.575466  -0.21  -3.72    -0.0000
iter:  13 10:53:20   -10.638249  +0.62  -2.85    -0.0000
iter:  14 10:54:21   -10.729653  +0.84  -3.17    -0.0000
iter:  15 10:55:14   -10.731969  +1.36  -4.07c   -0.0000
iter:  16 10:56:34   -10.809487  -0.76  -1.69    -0.0000
iter:  17 10:57:56   -10.811627  +0.58  -2.63    +0.0000
iter:  18 10:59:17   -10.809943c +0.65  -2.56    +0.0000
iter:  19 11:01:11   -10.750373  +0.36  -3.89    -0.0000
iter:  20 11:01:56   -10.773085  -0.19  -3.57    +0.0000
iter:  21 11:02:55   -10.681348  +1.60  -3.51    +0.0000
iter:  22 11:04:15   -10.811695  -0.83  -1.51    +0.0000
iter:  23 11:05:37   -10.793890  +0.53  -2.25    -0.0000
iter:  24 11:07:27   -10.815301  +0.09  -4.24c   +0.0000
iter:  25 11:08:46   -10.816685  -0.91  -1.53    +0.0000
iter:  26 11:10:12   -10.799249  +0.92  -2.28    +0.0000
iter:  27 11:11:55   -10.828945  +0.63  -3.10    -0.0000
iter:  28 11:12:53   -10.840204  +0.41  -3.69    -0.0000
iter:  29 11:13:39   -10.847502  +0.44  -3.47    -0.0000
iter:  30 11:14:59   -10.857813  -1.21  -1.54    -0.0000
iter:  31 11:16:21   -10.858787  -0.02  -2.60    -0.0000
iter:  32 11:17:42   -10.858887c -0.00  -2.62    -0.0000
iter:  33 11:19:04   -10.859625c +0.00  -2.67    +0.0000
iter:  34 11:20:24   -10.960986  +0.78  -0.73    +0.0000
iter:  35 11:22:11   -10.839044  -0.88  -4.23c   +0.0000
iter:  36 11:22:56   -10.835291  +0.83  -3.52    +0.0000
iter:  37 11:24:03   -10.654184  +1.80  -3.39    +0.0000
iter:  38 11:25:21   -10.848358  -1.13  -1.55    -0.0000
iter:  39 11:26:42   -10.852141  +0.61  -2.44    -0.0000
iter:  40 11:28:04   -10.846873  +0.66  -2.45    +0.0000
iter:  41 11:29:23   -10.849278  +0.76  -2.55    +0.0000
iter:  42 11:31:21   -10.860605  -1.31  -1.54    +0.0000
iter:  43 11:32:42   -10.796590  +1.26  -2.50    +0.0000
iter:  44 11:34:03   -10.793862  +1.57  -0.80    +0.0000
iter:  45 11:35:59   -10.758280  +1.13  -3.50    +0.0000
iter:  46 11:36:51   -10.842173  +0.11  -3.84    +0.0000
iter:  47 11:37:38   -10.843636  +0.26  -3.52    +0.0000
iter:  48 11:38:25   -10.824496  +0.77  -3.24    -0.0000
iter:  49 11:39:46   -10.841340  -1.23  -1.55    +0.0000
iter:  50 11:41:07   -10.842794  +0.95  -2.49    +0.0000
iter:  51 11:42:29   -10.848231  +0.76  -2.66    -0.0000
iter:  52 11:43:49   -10.104574  +0.38  -2.46    +0.0000
iter:  53 11:45:51   -10.834558  -1.24  -1.53    -0.0000
iter:  54 11:47:11   -10.834284  +1.10  -2.60    -0.0000
iter:  55 11:48:33   -10.912903  +0.95  -0.84    +0.0000
iter:  56 11:49:53   -10.869933  +1.39  -2.49    -0.0000
iter:  57 11:51:16   -10.856290  +1.33  -2.64    +0.0000
iter:  58 11:52:37   -10.890461  +1.07  -0.79    +0.0000
iter:  59 11:53:57   -10.854940  +0.52  -2.47    -0.0000
iter:  60 11:55:19   -10.850352  +1.12  -2.57    +0.0000
iter:  61 11:57:17   -10.887907  -1.31  -1.57    -0.0000
iter:  62 11:58:38   -10.804789  +1.63  -2.49    -0.0000
iter:  63 11:59:58   -10.528973  +2.22  -0.80    +0.0000
iter:  64 12:01:17   -10.773588  +1.53  -2.51    -0.0000
iter:  65 12:02:37   -10.881323  +0.61  -2.65    +0.0000
iter:  66 12:04:26   -10.917329  +0.76  -3.87    -0.0000
iter:  67 12:05:41    -9.411949  -1.25  -1.74    -0.0000
iter:  68 12:07:28   -10.509739  -1.29  -1.69    -0.0000
iter:  69 12:09:40    -9.933074  -2.23  -2.89    -0.0000
iter:  70 12:11:33   -10.680246  -1.20  -2.08    +0.0000
iter:  71 12:13:05   -10.839845  -1.24  -3.27    +0.0000
iter:  72 12:14:24   -10.852750  -0.37  -4.00c   +0.0000
iter:  73 12:15:15   -10.856497  -0.01  -4.09c   +0.0000
iter:  74 12:16:13   -10.834446  -1.18  -1.53    -0.0000
iter:  75 12:17:41   -10.034464  +1.22  -3.75    -0.0000
iter:  76 12:18:37   -10.033788  -1.82  -1.64    -0.0000
iter:  77 12:20:08   -10.851114  +0.04  -4.22c   +0.0000
iter:  78 12:20:41   -10.851380  +0.37  -3.81    -0.0000
iter:  79 12:21:15   -10.856915  +0.31  -3.64    -0.0000
iter:  80 12:22:12   -10.829730  -1.08  -1.50    -0.0000
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iter: 337 15:21:01   -10.889689c -1.52  -2.56    +0.0000
iter: 338 15:21:18   -10.888844c -1.24  -2.55    +0.0000
iter: 339 15:21:44   -10.890835c -1.26  -1.54    +0.0000
iter: 340 15:22:00   -10.890984c -1.75  -2.58    -0.0000
iter: 341 15:22:26   -10.891461c -1.23  -1.54    -0.0000
iter: 342 15:22:43   -10.892042c -1.50  -2.55    +0.0000
iter: 343 15:23:09   -10.894175c -1.29  -2.06    -0.0000
iter: 344 15:23:26   -10.892940c -1.67  -2.62    -0.0000
iter: 345 15:23:42   -10.892467c -1.50  -2.60    -0.0000
iter: 346 15:24:07   -10.893568c -1.28  -1.55    -0.0000
iter: 347 15:24:23   -10.894196c -1.30  -2.55    +0.0000
iter: 348 15:24:51   -10.896348c -1.29  -1.54    +0.0000
iter: 349 15:25:07   -10.898445  -1.45  -2.61    -0.0000
iter: 350 15:25:23   -10.894723c -1.55  -2.60    +0.0000
iter: 351 15:25:40   -10.893699  -1.25  -2.58    -0.0000
iter: 352 15:26:02   -10.895090c -1.55  -2.75    -0.0000
iter: 353 15:26:17   -10.898920  -1.32  -1.56    -0.0000
iter: 354 15:26:33   -10.898182c -1.30  -2.53    -0.0000
iter: 355 15:26:49   -10.897470c -1.38  -2.56    +0.0000
iter: 356 15:27:15   -10.900183c -1.29  -1.56    +0.0000
iter: 357 15:27:31   -10.900115c -1.66  -2.67    +0.0000
iter: 358 15:27:47   -10.901256c -1.56  -2.64    -0.0000
iter: 359 15:28:04   -10.899805c -1.60  -2.55    +0.0000
iter: 360 15:28:20   -10.899409c -1.81  -2.61    +0.0000
iter: 361 15:28:48   -10.900261c -1.33  -1.57    -0.0000
iter: 362 15:29:04   -10.900067c -1.63  -2.67    -0.0000
iter: 363 15:29:21   -10.900118c -1.69  -2.70    +0.0000
iter: 364 15:29:37   -10.900222c -1.35  -2.60    -0.0000
iter: 365 15:29:53   -10.900517c -1.49  -2.58    +0.0000
iter: 366 15:30:09   -10.900824c -1.51  -2.63    +0.0000
iter: 367 15:30:25   -10.900271c -1.42  -2.63    +0.0000
iter: 368 15:30:42   -10.900734c -1.38  -2.62    +0.0000
iter: 369 15:30:58   -10.900560c -1.37  -2.67    +0.0000
iter: 370 15:31:14   -10.900233c -1.52  -2.68    -0.0000
iter: 371 15:31:31   -10.900275c -1.55  -2.67    +0.0000
iter: 372 15:31:48   -10.900181c -1.56  -2.68    -0.0000
iter: 373 15:32:04   -10.900198c -1.58  -2.67    -0.0000
iter: 374 15:32:22   -10.900195c -1.54  -2.67    +0.0000
iter: 375 15:32:40   -10.900231c -1.54  -2.68    -0.0000
iter: 376 15:32:57   -10.900362c -1.56  -2.67    -0.0000
iter: 377 15:33:13   -10.900391c -1.54  -2.67    +0.0000
iter: 378 15:33:29   -10.900472c -1.61  -2.67    -0.0000
iter: 379 15:33:46   -10.901223c -1.58  -2.69    +0.0000
iter: 380 15:34:02   -10.900191c -1.55  -2.59    -0.0000
iter: 381 15:34:18   -10.900153c -1.53  -2.68    -0.0000
iter: 382 15:34:35   -10.900205c -1.59  -2.68    +0.0000
iter: 383 15:34:51   -10.907716  -1.17  -2.54    -0.0000
iter: 384 15:35:07   -10.900342  -1.79  -2.59    +0.0000
iter: 385 15:35:23   -10.901439  -1.59  -2.65    -0.0000
iter: 386 15:35:40   -10.900116c -1.60  -2.62    -0.0000
iter: 387 15:35:56   -10.900118c -1.63  -2.63    -0.0000
iter: 388 15:36:12   -10.900157c -1.59  -2.65    -0.0000
iter: 389 15:36:29   -10.901497c -1.52  -2.64    -0.0000
iter: 390 15:36:46   -10.900686c -1.58  -2.66    +0.0000
iter: 391 15:37:02   -10.900158c -1.64  -2.66    -0.0000
iter: 392 15:37:18   -10.900386c -1.76  -2.70    +0.0000
iter: 393 15:37:35   -10.900624c -1.79  -2.70    +0.0000
iter: 394 15:37:51   -10.900766c -1.33  -2.58    +0.0000
iter: 395 15:38:07   -10.899654c -1.49  -2.57    +0.0000
iter: 396 15:38:23   -10.899952c -1.46  -2.62    +0.0000
iter: 397 15:38:40   -10.899882c -1.49  -2.66    +0.0000
iter: 398 15:38:56   -10.907283  -0.86  -2.58    +0.0000
iter: 399 15:39:23   -10.901201  -1.31  -1.58    -0.0000
iter: 400 15:39:39   -10.901169  -1.32  -2.68    +0.0000
iter: 401 15:39:55   -10.971686  -0.08  -2.51    -0.0000
iter: 402 15:40:12   -10.900655  -1.22  -2.60    +0.0000
iter: 403 15:40:28   -10.899922  -1.16  -2.65    -0.0000
iter: 404 15:40:44   -10.899904c -1.25  -2.58    +0.0000
iter: 405 15:41:12   -10.903406c -1.30  -1.55    +0.0000
iter: 406 15:41:28   -10.939494  -0.32  -2.57    +0.0000
iter: 407 15:41:55   -10.901448  -1.37  -2.46    -0.0000
iter: 408 15:42:10   -10.903902  -1.29  -1.53    +0.0000
iter: 409 15:42:26   -10.904176c -1.24  -2.63    +0.0000
iter: 410 15:42:42   -10.904394c -1.16  -2.64    +0.0000
iter: 411 15:42:59   -10.904558c -0.97  -2.64    -0.0000
iter: 412 15:43:15   -10.904209c -1.13  -2.65    +0.0000
iter: 413 15:43:31   -10.904064c -1.27  -2.64    +0.0000
iter: 414 15:43:47   -10.904372c -1.29  -2.65    +0.0000
iter: 415 15:44:04   -10.904346c -1.19  -2.65    -0.0000
iter: 416 15:44:20   -10.904170c -1.27  -2.65    +0.0000
iter: 417 15:44:36   -10.904365c -1.19  -2.65    -0.0000
iter: 418 15:44:54   -10.904631c -1.14  -2.66    -0.0000
iter: 419 15:45:10   -10.904279c -1.14  -2.65    -0.0000
iter: 420 15:45:27   -10.904650c -1.15  -2.66    -0.0000
iter: 421 15:45:43   -10.904405c -1.15  -2.66    -0.0000
iter: 422 15:45:59   -10.904061c -1.43  -2.57    -0.0000
iter: 423 15:46:15   -10.903684c -1.31  -2.53    -0.0000
iter: 424 15:46:34   -10.903657c -1.03  -2.52    +0.0000
iter: 425 15:46:50   -10.903284c -1.06  -2.57    +0.0000
iter: 426 15:47:07   -10.903217c -1.09  -2.59    +0.0000
iter: 427 15:47:34   -10.904247c -1.25  -1.55    +0.0000
iter: 428 15:47:51   -10.905587c -1.18  -2.51    +0.0000
iter: 429 15:48:07   -10.904814c -1.33  -2.59    -0.0000
iter: 430 15:48:24   -10.935550  +0.33  -2.53    +0.0000
iter: 431 15:48:40   -10.905906  -0.51  -2.57    -0.0000
iter: 432 15:49:07   -10.909684  -1.30  -1.55    -0.0000
iter: 433 15:49:24   -10.906933c -0.42  -2.56    -0.0000
iter: 434 15:49:40   -10.903172  -0.18  -2.55    -0.0000
iter: 435 15:50:04   -10.904569c -1.24  -1.55    -0.0000
iter: 436 15:50:20   -10.899921  +0.67  -2.47    +0.0000
iter: 437 15:50:37   -10.897205  +0.66  -2.65    -0.0000
iter: 438 15:50:53   -10.893187  +0.84  -2.56    -0.0000
iter: 439 15:51:11   -10.927754  -0.80  -2.54    -0.0000
iter: 440 15:51:27   -10.930552  +0.98  -0.76    +0.0000
iter: 441 15:51:43   -10.837309  +1.50  -2.50    +0.0000
iter: 442 15:52:00   -10.805988  +1.67  -2.65    +0.0000
iter: 443 15:52:16   -10.702542  +1.97  -2.70    -0.0000
iter: 444 15:52:32   -10.925385  +0.44  -2.56    -0.0000
iter: 445 15:52:48   -10.923407  +0.32  -2.57    -0.0000
iter: 446 15:53:05   -10.910778  +0.66  -2.61    -0.0000
iter: 447 15:53:21   -10.906156  +0.50  -2.72    -0.0000
iter: 448 15:53:48   -10.937663  +0.67  -3.20    -0.0000
iter: 449 15:54:03     5.093923  +0.87  -1.97    -0.0000
iter: 450 15:54:21    -2.627456  +3.48  -4.71c   -0.0000
iter: 451 15:54:33    -1.173364  +3.54  -5.09c   -0.0000
iter: 452 15:54:48   -10.574088  -0.91  -1.68    -0.0000
iter: 453 15:55:04   -10.553399  +1.99  -2.63    +0.0000
iter: 454 15:55:21   -10.600062  +1.41  -0.78    +0.0000
iter: 455 15:55:47   -11.107822  +0.34  -3.12    -0.0000
iter: 456 15:55:58   -11.061919  +0.47  -3.08    +0.0000
iter: 457 15:56:13   -11.099043  -0.87  -1.70    +0.0000
iter: 458 15:56:32   -10.633747  +1.79  -3.87    -0.0000
iter: 459 15:56:43   -10.799647  +1.27  -4.33c   -0.0000
iter: 460 15:56:58   -10.891442  -1.41  -3.25    -0.0000
iter: 461 15:57:20    -6.465086  -0.40  -4.19c   +0.0000
iter: 462 15:57:35    -9.660832  +2.66  -4.05c   -0.0000
iter: 463 15:57:50   -10.498238  -1.30  -3.91    -0.0000
iter: 464 15:58:12   -10.702809  -1.26  -3.64    +0.0000
iter: 465 15:58:30   -10.793177  +1.15  -3.64    +0.0000
iter: 466 15:58:40   -10.795163  +1.21  -3.81    +0.0000
iter: 467 15:58:55   -10.813093  -0.90  -3.08    +0.0000
iter: 468 15:59:21   -10.871688  -1.23  -1.62    +0.0000
iter: 469 15:59:37   -10.859561  +0.75  -2.64    -0.0000
iter: 470 15:59:53   -10.856752  +0.96  -2.62    +0.0000
iter: 471 16:00:09   -10.852046  +1.16  -2.61    +0.0000
iter: 472 16:00:26   -10.864907  +0.52  -2.63    +0.0000
iter: 473 16:00:42   -10.879593  +0.59  -2.65    -0.0000
iter: 474 16:00:58   -10.666399  +1.98  -0.73    +0.0000
iter: 475 16:01:15   -10.269690  +2.46  -0.77    -0.0000
iter: 476 16:01:37   -10.895644  +0.77  -3.58    -0.0000
iter: 477 16:01:52    -5.128738  +1.32  -2.91    -0.0000
iter: 478 16:02:14    -9.083492  +0.29  -4.27c   +0.0000
iter: 479 16:02:25   -10.296880  +2.06  -3.90    -0.0000
iter: 480 16:02:36   -10.487646  +1.91  -3.03    -0.0000
iter: 481 16:02:51   -10.302213  -0.52  -4.96c   -0.0000
iter: 482 16:03:06   -10.666106  +1.62  -3.16    +0.0000
iter: 483 16:03:14   -10.791966  +0.59  -3.41    -0.0000
iter: 484 16:03:22   -10.799584  +0.82  -3.10    -0.0000
iter: 485 16:03:30   -10.810071  +0.86  -3.19    -0.0000
iter: 486 16:03:45   -10.789554  -0.88  -1.55    -0.0000
iter: 487 16:04:01   -10.787873  +1.31  -2.48    +0.0000
iter: 488 16:04:18   -10.938504  +1.38  -0.81    -0.0000
iter: 489 16:04:34   -10.809962  +1.41  -2.60    -0.0000
iter: 490 16:04:50   -10.824044  +1.42  -0.74    +0.0000
iter: 491 16:05:07   -10.798426  +1.63  -2.57    +0.0000
iter: 492 16:05:21   -13.201705  -0.67  -5.01c   -0.0000
iter: 493 16:05:27   -13.242566  +1.09  -4.17c   +0.0000
iter: 494 16:05:37   -12.443170  +2.49  -4.48c   +0.0000
iter: 495 16:05:45   -13.231228  +1.45  -4.67c   +0.0000
iter: 496 16:05:51   -13.311754  +0.47  -4.54c   +0.0000
iter: 497 16:05:58   -13.322107  -0.51  -4.60c   +0.0000
iter: 498 16:06:04   -13.322728  -0.09  -4.53c   +0.0000
iter: 499 16:06:09   -13.312941  +0.66  -3.92    +0.0000
iter: 500 16:06:14   -13.324845  -0.67  -4.02c   +0.0000
iter: 501 16:06:19   -13.325470  -2.53  -4.57c   +0.0000
iter: 502 16:06:24   -13.325367c -1.16  -4.65c   +0.0000
iter: 503 16:06:31   -13.325481c -1.30  -5.16c   +0.0000
iter: 504 16:06:36   -13.325563c -1.55  -5.10c   +0.0000
iter: 505 16:06:41   -13.325612c -1.69  -4.66c   +0.0000
iter: 506 16:06:45   -13.325669c -2.59  -4.59c   +0.0000
iter: 507 16:06:50   -13.325679c -2.88  -4.92c   +0.0000
iter: 508 16:06:55   -13.325642c -1.78  -4.93c   +0.0000
iter: 509 16:06:58   -13.325687c -3.13  -4.48c   +0.0000
iter: 510 16:07:02   -13.325689c -3.35  -4.71c   +0.0000
iter: 511 16:07:06   -13.325689c -3.18  -4.92c   +0.0000
iter: 512 16:07:10   -13.325665c -2.00  -4.71c   +0.0000
iter: 513 16:07:13   -13.325692c -3.80  -5.12c   +0.0000
iter: 514 16:07:16   -13.325692c -5.24  -5.13c   +0.0000
iter: 515 16:07:18   -13.325692c -4.09  -4.65c   +0.0000
iter: 516 16:07:22   -13.325692c -3.73  -4.91c   +0.0000
iter: 517 16:07:26   -13.325692c -4.67  -5.43c   +0.0000
iter: 518 16:07:29   -13.325692c -5.47  -5.38c   +0.0000
iter: 519 16:07:33   -13.325692c -5.99  -5.44c   +0.0000
iter: 520 16:07:37   -13.325692c -4.64  -5.60c   +0.0000
iter: 521 16:07:40   -13.325692c -4.88  -5.72c   +0.0000
iter: 522 16:07:43   -13.325692c -5.77  -5.98c   +0.0000
iter: 523 16:07:45   -13.325692c -5.71  -5.98c   +0.0000
iter: 524 16:07:48   -13.325692c -6.57  -5.67c   +0.0000
iter: 525 16:07:50   -13.325692c -5.84  -5.82c   +0.0000
iter: 526 16:07:54   -13.325692c -6.09  -5.75c   +0.0000
iter: 527 16:07:56   -13.325692c -6.37  -6.33c   +0.0000
iter: 528 16:07:58   -13.325692c -5.04  -5.74c   +0.0000
iter: 529 16:08:01   -13.325692c -6.28  -5.84c   +0.0000
iter: 530 16:08:03   -13.325692c -7.29  -6.46c   +0.0000
iter: 531 16:08:05   -13.325692c -6.71  -6.33c   +0.0000
iter: 532 16:08:08   -13.325692c -6.35  -6.27c   +0.0000
iter: 533 16:08:10   -13.325692c -6.80  -6.67c   +0.0000
iter: 534 16:08:13   -13.325692c -6.11  -6.21c   +0.0000
iter: 535 16:08:15   -13.325692c -5.96  -6.74c   +0.0000
iter: 536 16:08:17   -13.325692c -6.04  -6.18c   +0.0000
iter: 537 16:08:20   -13.325692c -5.60  -6.16c   +0.0000
iter: 538 16:08:22   -13.325692c -5.98  -6.09c   +0.0000
iter: 539 16:08:24   -13.325692c -6.34  -6.07c   +0.0000
iter: 540 16:08:27   -13.325692c -6.47  -6.63c   +0.0000
iter: 541 16:08:29   -13.325692c -7.25  -6.81c   +0.0000
iter: 542 16:08:31   -13.325692c -7.44c -6.69c   +0.0000

Occupied states converged after 112 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:08:32   -4.087060     1.3e+00
iter:   2  16:08:33   -4.104275     1.3e+00
iter:   3  16:08:33   -4.120283     1.2e+00
iter:   4  16:08:34   -4.150720     1.1e+00
iter:   5  16:08:35   -4.258418     9.9e-01
iter:   6  16:08:36   -4.316585     6.6e-01
iter:   7  16:08:36   -4.330131     3.9e-01
iter:   8  16:08:37   -4.304834     5.1e-01
iter:   9  16:08:38   -4.289595     8.6e-01
iter:  10  16:08:38   -4.256406     9.7e-01
iter:  11  16:08:39   -4.264413     6.9e-01
iter:  12  16:08:40   -4.273322     6.2e-01
iter:  13  16:08:41   -4.292475     7.0e-01
iter:  14  16:08:41   -4.317294     9.4e-01
iter:  15  16:08:42   -4.330674     1.9e-01
iter:  16  16:08:43   -4.339847     2.3e-01
iter:  17  16:08:44   -4.339312     2.0e-01
iter:  18  16:08:44   -4.341199     1.2e-01
iter:  19  16:08:45   -4.343401     7.3e-02
iter:  20  16:08:46   -4.343258     4.2e-02
iter:  21  16:08:46   -4.341246     6.0e-02
iter:  22  16:08:47   -4.340378     2.0e-01
iter:  23  16:08:48   -4.340869     7.4e-02
iter:  24  16:08:49   -4.342691     8.0e-02
iter:  25  16:08:49   -4.343821     7.7e-02
iter:  26  16:08:50   -4.343302     2.0e-01
iter:  27  16:08:51   -4.339008     7.2e-01
iter:  28  16:08:51   -4.342332     9.8e-02
iter:  29  16:08:52   -4.343359     4.1e-02
iter:  30  16:08:53   -4.344463     2.9e-02
iter:  31  16:08:54   -4.344743     3.3e-02
iter:  32  16:08:54   -4.343561     1.0e-01
iter:  33  16:08:55   -4.344082     3.6e-02
iter:  34  16:08:56   -4.344694     2.2e-02
iter:  35  16:08:57   -4.345359     1.2e-02
iter:  36  16:08:57   -4.345676     1.3e-02
iter:  37  16:08:58   -4.344866     2.6e-02
iter:  38  16:08:59   -4.344315     2.3e-02
iter:  39  16:08:59   -4.344981     1.2e-02
iter:  40  16:09:00   -4.345339     7.7e-03
iter:  41  16:09:01   -4.346013     9.4e-03
iter:  42  16:09:02   -4.344925     7.5e-02
iter:  43  16:09:02   -4.345700     1.2e-02
iter:  44  16:09:03   -4.346024     6.7e-03
iter:  45  16:09:04   -4.346233     3.8e-03
iter:  46  16:09:04   -4.346226     2.2e-02
iter:  47  16:09:05   -4.346068     8.0e-03
iter:  48  16:09:06   -4.346196     4.2e-03
iter:  49  16:09:07   -4.346431     7.8e-03
iter:  50  16:09:07   -4.346521     3.0e-02
iter:  51  16:09:08   -4.346551     5.6e-03
iter:  52  16:09:09   -4.346604     2.0e-03
iter:  53  16:09:09   -4.346607     3.7e-03
iter:  54  16:09:10   -4.346552     1.2e-02
iter:  55  16:09:11   -4.346388     6.2e-03
iter:  56  16:09:12   -4.346452     2.9e-03
iter:  57  16:09:12   -4.346525     5.5e-03
iter:  58  16:09:13   -4.346582     2.8e-03
iter:  59  16:09:14   -4.346558     1.8e-02
iter:  60  16:09:15   -4.346609     1.6e-03
iter:  61  16:09:15   -4.346636     1.7e-03
iter:  62  16:09:16   -4.346652     3.7e-03
iter:  63  16:09:17   -4.346650     1.4e-02
iter:  64  16:09:17   -4.346634     1.8e-03
iter:  65  16:09:18   -4.346626     1.8e-03
iter:  66  16:09:19   -4.346621     5.7e-03
iter:  67  16:09:20   -4.346627     3.6e-02
iter:  68  16:09:20   -4.346647     1.6e-03
iter:  69  16:09:21   -4.346667     1.3e-03
iter:  70  16:09:22   -4.346684     1.9e-03
iter:  71  16:09:22   -4.346691     2.3e-03
iter:  72  16:09:23   -4.346625     6.7e-03
iter:  73  16:09:24   -4.346614     2.8e-03
iter:  74  16:09:25   -4.346623     2.5e-03
iter:  75  16:09:25   -4.346638     3.8e-03
iter:  76  16:09:26   -4.346663     9.9e-03
iter:  77  16:09:27   -4.346682     1.2e-03
iter:  78  16:09:27   -4.346702     7.1e-04
iter:  79  16:09:28   -4.346736     1.2e-03
iter:  80  16:09:29   -4.346741     3.6e-04

Unoccupied orbitals converged after 80 iterations

Converged after 542 iterations.

Dipole moment: (0.000045, 0.000068, 0.258274) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389241)
   1 H  ( 0.000000,  0.000000,  0.003006)
   2 H  ( 0.000000,  0.000000,  0.003002)
   3 H  ( 0.000000,  0.000000,  0.003002)

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

Kinetic:        +19.842346
Potential:      -20.436554
External:        +0.000000
XC:             -12.975940
Entropy (-ST):   +0.000000
Local:           +0.244455
SIC:             +0.000000
--------------------------
Free energy:    -13.325692
Extrapolated:   -13.325692

Spin contamination: 0.911249 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12687    1.00000    -26.06172    1.00000
    1    -15.23555    1.00000    -15.51688    1.00000
    2    -15.23529    1.00000    -15.51679    1.00000
    3     -9.44114    0.00000    -12.77832    1.00000
    4     -2.55725    1.00000     -1.80428    0.00000
    5     -1.01358    0.00000     -0.04555    0.00000
    6     -1.01330    0.00000     -0.04519    0.00000
    7     -0.54274    0.00000      0.13453    0.00000
    8     -0.09495    0.00000      0.41809    0.00000
    9     -0.02375    0.00000      0.57293    0.00000
   10     -0.01531    0.00000      0.58882    0.00000
   11      0.20047    0.00000      0.71311    0.00000
   12      0.20501    0.00000      0.74323    0.00000
   13      0.27484    0.00000      0.82014    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.361     0.361   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.950     0.018   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:                                0.157     0.157   0.0% |
 Hartree integrate/restrict:                 0.176     0.176   0.0% |
 Poisson:                                    0.635     0.038   0.0% |
  Communicate from 1D:                       0.101     0.101   0.0% |
  Communicate from 2D:                       0.119     0.119   0.0% |
  Communicate to 1D:                         0.097     0.097   0.0% |
  Communicate to 2D:                         0.119     0.119   0.0% |
  FFT 1D:                                    0.040     0.040   0.0% |
  FFT 2D:                                    0.122     0.122   0.0% |
 XC 3D grid:                                 2.954     2.954   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               20529.117    55.532   0.3% |
 Apply hamiltonian:                          0.090     0.090   0.0% |
 Direct Minimisation step:               20254.287   370.190   1.8% ||
  Get Search Direction:                   1461.969  1461.969   7.1% |--|
  Gradient unoccupied orbitals:             14.685     6.213   0.0% |
   Apply hamiltonian:                        5.184     5.184   0.0% |
   Orthonormalize:                           3.288     0.017   0.0% |
    calc_s_matrix:                           0.681     0.681   0.0% |
    inverse-cholesky:                        0.152     0.152   0.0% |
    projections:                             0.008     0.008   0.0% |
    rotate_psi_s:                            2.431     2.431   0.0% |
  Inner loop:                            18364.465   430.505   2.1% ||
   Energy and gradients:                  3421.955    54.888   0.3% |
    Unitary gradients:                     324.893   324.893   1.6% ||
    e/g grid calculations:                3042.175    51.450   0.3% |
     Apply hamiltonian:                   2990.724  2990.724  14.6% |-----|
   Unitary matrix:                           2.900     2.900   0.0% |
   Update Kohn-Sham energy:              14509.104     0.282   0.0% |
    Density:                              1005.326     0.175   0.0% |
     Atomic density matrices:              111.809   111.809   0.5% |
     Mix:                                  773.078   773.078   3.8% |-|
     Multipole moments:                     31.132    31.132   0.2% |
     Pseudo density:                        89.132    88.997   0.4% |
      Symmetrize density:                    0.135     0.135   0.0% |
    Hamiltonian:                         13503.496    17.109   0.1% |
     Atomic:                                 1.677     1.642   0.0% |
      XC Correction:                         0.035     0.035   0.0% |
     Calculate atomic Hamiltonians:          1.764     1.764   0.0% |
     Communicate:                          449.430   449.430   2.2% ||
     Hartree integrate/restrict:           462.734   462.734   2.3% ||
     New Kinetic Energy:                   948.982   948.982   4.6% |-|
     Poisson:                             2013.169   124.732   0.6% |
      Communicate from 1D:                 331.410   331.410   1.6% ||
      Communicate from 2D:                 333.121   333.121   1.6% ||
      Communicate to 1D:                   281.389   281.389   1.4% ||
      Communicate to 2D:                   341.521   341.521   1.7% ||
      FFT 1D:                              187.968   187.968   0.9% |
      FFT 2D:                              413.027   413.027   2.0% ||
     XC 3D grid:                          9562.830  9562.830  46.5% |------------------|
     vbar:                                  45.801    45.801   0.2% |
  Orthonormalize:                           42.978     0.196   0.0% |
   calc_s_matrix:                            7.642     7.642   0.0% |
   inverse-cholesky:                        16.349    16.349   0.1% |
   projections:                              0.097     0.097   0.0% |
   rotate_psi_s:                            18.694    18.694   0.1% |
 Inner loop:                                 5.513     0.269   0.0% |
  Energy and gradients:                      0.486     0.040   0.0% |
   Unitary gradients:                        0.063     0.063   0.0% |
   e/g grid calculations:                    0.383     0.031   0.0% |
    Apply hamiltonian:                       0.352     0.352   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   4.758     0.000   0.0% |
   Density:                                  0.245     0.000   0.0% |
    Atomic density matrices:                 0.009     0.009   0.0% |
    Mix:                                     0.201     0.201   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.035     0.035   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.512     0.011   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.126     0.126   0.0% |
    Hartree integrate/restrict:              0.175     0.175   0.0% |
    New Kinetic Energy:                      0.102     0.102   0.0% |
    Poisson:                                 0.767     0.042   0.0% |
     Communicate from 1D:                    0.117     0.117   0.0% |
     Communicate from 2D:                    0.111     0.111   0.0% |
     Communicate to 1D:                      0.112     0.112   0.0% |
     Communicate to 2D:                      0.132     0.132   0.0% |
     FFT 1D:                                 0.080     0.080   0.0% |
     FFT 2D:                                 0.174     0.174   0.0% |
    XC 3D grid:                              3.303     3.303   0.0% |
    vbar:                                    0.027     0.027   0.0% |
 Orthonormalize:                             0.144     0.000   0.0% |
  Orthonormalize:                            0.144     0.000   0.0% |
   calc_s_matrix:                            0.053     0.053   0.0% |
   inverse-cholesky:                         0.045     0.045   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.045     0.045   0.0% |
 Subspace diag:                            213.550     0.101   0.0% |
  calc_h_matrix:                           189.769     8.279   0.0% |
   Apply hamiltonian:                      181.490   181.490   0.9% |
  diagonalize:                              11.785    11.785   0.1% |
  rotate_psi:                               11.896    11.896   0.1% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.653    13.653   0.1% |
-------------------------------------------------------------------
Total:                                             20547.081 100.0%

Memory usage: 3.99 GiB
Date: Mon Aug 21 16:09:36 2023
