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

User:   aes38@compute-32
Date:   Sun Aug 20 14:05:29 2023
Arch:   x86_64
Pid:    1435184
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/startfd/fourthext
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: {force_complex_dtype: True,
         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: 337.87 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: True,
                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: 444.22 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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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 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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 14:08:43   -10.284880  +0.65  -4.88c   +0.0000
iter:   2 14:10:12   -10.898845  -0.17  -4.61c   +0.0000
iter:   3 14:11:44   -10.979049  -0.70  -4.30c   +0.0000
iter:   4 14:13:30   -11.078265  -0.11  -4.33c   +0.0000
iter:   5 14:16:01   -11.116452  +0.75  -4.77c   +0.0000
iter:   6 14:18:00   -11.222405  +1.20  -3.13    +0.0000
iter:   7 14:20:28   -11.052672  +2.10  -4.63c   +0.0000
iter:   8 14:22:49   -11.251670  +1.85  -4.10c   +0.0000
iter:   9 14:25:00   -11.451666  -0.05  -4.10c   +0.0000
iter:  10 14:27:05   -11.451913  +0.47  -3.84    +0.0000
iter:  11 14:29:16   -11.443244  +0.93  -2.92    +0.0000
iter:  12 14:31:21   -11.425433  +1.21  -3.36    +0.0000
iter:  13 14:33:13   -11.335664  +1.70  -4.31c   +0.0000
iter:  14 14:35:09   -11.477978  -0.23  -4.18c   +0.0000
iter:  15 14:37:15   -11.480889  -0.19  -4.28c   +0.0000
iter:  16 14:39:17   -11.463908  +0.91  -3.64    +0.0000
iter:  17 14:40:55   -10.227530  +2.59  -4.89c   +0.0000
iter:  18 14:43:34   -11.419678  +1.27  -4.62c   +0.0000
iter:  19 14:45:48   -11.336058  +1.56  -4.55c   -0.0000
iter:  20 14:48:21   -11.246391  +1.74  -3.86    -0.0000
iter:  21 14:50:20   -11.417814  +1.21  -4.86c   -0.0000
iter:  22 14:52:28   -11.518243  +0.52  -4.42c   -0.0000
iter:  23 14:54:29   -11.407044  +1.81  -4.56c   +0.0000
iter:  24 14:56:41   -11.093570  +2.13  -4.12c   +0.0000
iter:  25 14:58:53   -11.673732  +1.30  -4.94c   +0.0000
iter:  26 15:01:10   -11.731488  +1.28  -4.78c   -0.0000
iter:  27 15:03:15   -11.818478  +0.45  -5.06c   -0.0000
iter:  28 15:05:48   -11.813690  +0.82  -5.05c   -0.0000
iter:  29 15:08:01   -11.762764  +1.33  -4.39c   -0.0000
iter:  30 15:10:22   -11.861851  +0.69  -4.54c   -0.0000
iter:  31 15:12:40   -11.882474  +0.36  -4.82c   -0.0000
iter:  32 15:15:12   -11.859697  +0.89  -4.58c   -0.0000
iter:  33 15:17:38   -11.896136  +0.20  -5.15c   -0.0000
iter:  34 15:20:03   -11.856260  +1.13  -4.79c   -0.0000
iter:  35 15:22:19   -11.913294  -0.24  -4.46c   -0.0000
iter:  36 15:24:30   -11.917639  -0.59  -4.64c   -0.0000
iter:  37 15:26:27   -11.917692  -0.31  -3.75    -0.0000
iter:  38 15:28:36   -11.909054  +0.40  -4.64c   -0.0000
iter:  39 15:30:38   -11.920709  -0.82  -4.70c   -0.0000
iter:  40 15:32:41   -11.920417  -0.51  -4.66c   -0.0000
iter:  41 15:34:24   -11.919650c -0.21  -4.24c   -0.0000
iter:  42 15:35:56   -11.899603  +0.77  -4.79c   -0.0000
iter:  43 15:37:26   -11.922714  -0.83  -4.65c   +0.0000
iter:  44 15:38:26   -11.923546  -1.87  -3.98    +0.0000
iter:  45 15:39:08   -11.923472c -1.02  -4.81c   -0.0000
iter:  46 15:39:50   -11.922371c -0.42  -4.51c   +0.0000
iter:  47 15:40:34   -11.923608c -0.85  -4.80c   +0.0000
iter:  48 15:41:15   -11.924028c -1.44  -5.13c   +0.0000
iter:  49 15:41:52   -11.924120c -1.30  -4.65c   +0.0000
iter:  50 15:42:34   -11.922005c -0.37  -4.38c   -0.0000
iter:  51 15:43:19   -11.923995c -0.97  -4.76c   -0.0000
iter:  52 15:44:01   -11.924519c -2.75  -3.83    -0.0000
iter:  53 15:44:35   -11.924544c -3.58  -4.47c   -0.0000
iter:  54 15:45:12   -11.924465c -1.40  -4.58c   -0.0000
iter:  55 15:45:54   -11.923826c -0.77  -4.48c   -0.0000
iter:  56 15:46:34   -11.924533c -1.81  -4.45c   -0.0000
iter:  57 15:47:13   -11.924612c -3.13  -5.08c   -0.0000
iter:  58 15:47:50   -11.924609c -2.35  -3.91    -0.0000
iter:  59 15:48:27   -11.924494c -1.47  -5.04c   -0.0000
iter:  60 15:49:04   -11.924637c -3.83  -4.77c   -0.0000
iter:  61 15:49:36   -11.924638c -3.48  -4.45c   -0.0000
iter:  62 15:49:59   -11.924631c -2.41  -4.02c   -0.0000
iter:  63 15:50:39   -11.924548c -1.65  -4.90c   -0.0000
iter:  64 15:51:22   -11.924638c -2.86  -3.59    -0.0000
iter:  65 15:51:54   -11.924646c -4.41  -4.71c   -0.0000
iter:  66 15:52:25   -11.924643c -3.00  -4.82c   -0.0000
iter:  67 15:52:56   -11.924641c -2.80  -4.57c   -0.0000
iter:  68 15:53:39   -11.924586c -1.64  -5.28c   -0.0000
iter:  69 15:54:22   -11.924651c -3.09  -5.48c   -0.0000
iter:  70 15:55:00   -11.924649c -2.53  -5.30c   -0.0000
iter:  71 15:55:38   -11.924597c -1.65  -5.02c   -0.0000
iter:  72 15:56:18   -11.924509c -1.24  -5.13c   -0.0000
iter:  73 15:57:04   -11.923837c -0.56  -4.51c   -0.0000
iter:  74 15:57:49   -11.922340c -0.19  -4.07c   -0.0000
iter:  75 15:58:36   -11.924532c -1.39  -3.91    -0.0000
iter:  76 15:59:32   -11.924493c -0.65  -4.55c   -0.0000
iter:  77 16:00:28   -11.891612  +0.91  -4.26c   -0.0000
iter:  78 16:01:22   -11.886828  +0.88  -4.40c   -0.0000
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iter: 329 17:29:39   -11.937658c -4.36  -5.22c   -0.0000
iter: 330 17:29:43   -11.937658c -5.44  -5.95c   -0.0000
iter: 331 17:29:48   -11.937658c -6.27  -5.48c   -0.0000
iter: 332 17:30:00   -11.937658c -5.04  -4.35c   -0.0000
iter: 333 17:30:14   -11.937658c -5.66  -3.42    -0.0000
iter: 334 17:30:19   -11.937658c -5.96  -5.73c   -0.0000
iter: 335 17:30:33   -11.937658c -5.01  -4.51c   -0.0000
iter: 336 17:30:38   -11.937658c -5.72  -5.36c   -0.0000
iter: 337 17:30:56   -11.937658c -5.05  -4.37c   -0.0000
iter: 338 17:31:01   -11.937658c -6.11  -5.77c   -0.0000
iter: 339 17:31:05   -11.937658c -5.23  -5.51c   -0.0000
iter: 340 17:31:19   -11.937658c -4.90  -4.49c   -0.0000
iter: 341 17:31:35   -11.937658c -6.02  -4.43c   -0.0000
iter: 342 17:31:39   -11.937658c -5.67  -5.19c   -0.0000
iter: 343 17:31:54   -11.937658c -6.17  -4.64c   -0.0000
iter: 344 17:32:11   -11.937658c -5.23  -4.82c   -0.0000
iter: 345 17:32:15   -11.937658c -4.53  -5.01c   -0.0000
iter: 346 17:32:20   -11.937658c -6.06  -5.78c   -0.0000
iter: 347 17:32:34   -11.937658c -5.93  -4.35c   -0.0000
iter: 348 17:32:38   -11.937658c -5.34  -5.39c   -0.0000
iter: 349 17:32:56   -11.937658c -5.35  -4.64c   -0.0000
iter: 350 17:33:00   -11.937658c -4.59  -5.74c   -0.0000
iter: 351 17:33:04   -11.937658c -5.74  -5.65c   -0.0000
iter: 352 17:33:09   -11.937658c -6.97  -5.64c   -0.0000
iter: 353 17:33:23   -11.937658c -5.56  -5.04c   -0.0000
iter: 354 17:33:39   -11.937658c -5.78  -4.60c   -0.0000
iter: 355 17:33:43   -11.937658c -5.04  -5.68c   -0.0000
iter: 356 17:33:47   -11.937658c -6.09  -6.25c   -0.0000
iter: 357 17:33:52   -11.937658c -7.65c -6.53c   -0.0000

Occupied states converged after 2823 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:33:53  -12.179875     4.0e+00
iter:   2  17:33:55  -12.209203     3.3e+00
iter:   3  17:33:57  -12.428658     3.7e+00
iter:   4  17:33:58  -12.507339     8.8e+00
iter:   5  17:34:00  -12.441718     1.8e+01
iter:   6  17:34:01  -12.317131     2.6e+01
iter:   7  17:34:03  -12.461787     1.8e+01
iter:   8  17:34:04  -12.497411     1.5e+01
iter:   9  17:34:06  -12.491503     1.4e+01
iter:  10  17:34:07  -12.447475     1.0e+01
iter:  11  17:34:09  -12.400010     7.6e+00
iter:  12  17:34:10  -12.373631     7.7e+00
iter:  13  17:34:12  -12.453377     8.0e+00
iter:  14  17:34:14  -12.550999     1.1e+01
iter:  15  17:34:15  -12.449846     1.8e+01
iter:  16  17:34:17  -12.479600     1.6e+01
iter:  17  17:34:18  -12.466789     2.0e+01
iter:  18  17:34:20  -12.444461     2.7e+01
iter:  19  17:34:21  -12.405641     3.8e+01
iter:  20  17:34:23  -12.332158     6.6e+01
iter:  21  17:34:24  -12.201137     1.3e+02
iter:  22  17:34:26  -11.982663     2.4e+02
iter:  23  17:34:28  -11.643778     4.6e+02
iter:  24  17:34:29  -11.149834     8.4e+02
iter:  25  17:34:31  -10.465213     1.4e+03
iter:  26  17:34:32   -9.552714     2.4e+03
iter:  27  17:34:34   -8.371562     3.7e+03
iter:  28  17:34:35   -6.873288     5.6e+03
iter:  29  17:34:37   -4.994154     8.3e+03
iter:  30  17:34:38   -2.643894     1.2e+04
iter:  31  17:34:40    0.114410     2.1e+02
iter:  32  17:34:42    0.437477     2.5e+02
iter:  33  17:34:43    0.770728     3.1e+02
iter:  34  17:34:45    1.042932     3.8e+02
iter:  35  17:34:46    1.251474     5.0e+02
iter:  36  17:34:48    1.496832     6.7e+02
iter:  37  17:34:49    1.784588     8.4e+02
iter:  38  17:34:51    2.111884     9.6e+02
iter:  39  17:34:52    2.463578     9.9e+02
iter:  40  17:34:54    2.814290     8.9e+02
iter:  41  17:34:56    3.140846     7.3e+02
iter:  42  17:34:57    3.462153     6.7e+02
iter:  43  17:34:59    3.575672     6.8e+02
iter:  44  17:35:00    4.062249     7.8e+02
iter:  45  17:35:02    4.598062     1.0e+03
iter:  46  17:35:03    5.197594     1.4e+03
iter:  47  17:35:05    5.685231     1.9e+03
iter:  48  17:35:07    6.131325     2.4e+03
iter:  49  17:35:08    6.539284     3.0e+03
iter:  50  17:35:10    6.072832     2.4e+03
iter:  51  17:35:11    5.569075     1.9e+03
iter:  52  17:35:13    5.076359     1.5e+03
iter:  53  17:35:14    4.634156     1.4e+03
iter:  54  17:35:16    5.083040     1.5e+03
iter:  55  17:35:17    5.540598     1.9e+03
iter:  56  17:35:19    5.987553     2.4e+03
iter:  57  17:35:20    6.414583     3.0e+03
iter:  58  17:35:22    5.933196     2.4e+03
iter:  59  17:35:24    5.424621     1.9e+03
iter:  60  17:35:25    4.932986     1.5e+03
iter:  61  17:35:27    5.415506     1.9e+03
iter:  62  17:35:28    4.944258     1.4e+03
iter:  63  17:35:30    5.432852     1.9e+03
iter:  64  17:35:31    5.879934     2.4e+03
iter:  65  17:35:33    6.350840     3.0e+03
iter:  66  17:35:34    6.842358     3.5e+03
iter:  67  17:35:36    7.371725     3.9e+03
iter:  68  17:35:38    7.933186     4.1e+03
iter:  69  17:35:39    8.591855     4.3e+03
iter:  70  17:35:41    9.340980     4.8e+03
iter:  71  17:35:42   10.348261     6.1e+03
iter:  72  17:35:44   12.022888     8.9e+03
iter:  73  17:35:45   14.649638     1.3e+04
iter:  74  17:35:47   18.401034     1.9e+04
iter:  75  17:35:48   23.386042     2.5e+04
iter:  76  17:35:50   29.723249     3.1e+04
iter:  77  17:35:52   37.628731     3.7e+04
iter:  78  17:35:53   47.311275     4.1e+04
iter:  79  17:35:55   58.231805     4.3e+04
iter:  80  17:35:56   69.467973     4.6e+04
iter:  81  17:35:58   80.604725     4.8e+04
iter:  82  17:35:59   83.282862     1.2e+04
iter:  83  17:36:01   82.449808     1.5e+04
iter:  84  17:36:02   81.794339     1.9e+04
iter:  85  17:36:04   81.357914     2.4e+04
iter:  86  17:36:05   81.423254     2.9e+04
iter:  87  17:36:07   82.435125     3.4e+04
iter:  88  17:36:09   84.568016     3.7e+04
iter:  89  17:36:10   87.969259     3.8e+04
iter:  90  17:36:12   92.573894     3.5e+04
iter:  91  17:36:13   98.436672     3.1e+04
iter:  92  17:36:15  106.106315     2.9e+04
iter:  93  17:36:16  111.890526     3.0e+04
iter:  94  17:36:18  122.440715     3.4e+04
iter:  95  17:36:19  130.328159     1.9e+04
iter:  96  17:36:21  134.343763     2.3e+04
iter:  97  17:36:22  138.536821     2.8e+04
iter:  98  17:36:24  142.886154     3.3e+04
iter:  99  17:36:26  147.448577     3.7e+04
iter: 100  17:36:27  152.440655     4.1e+04
iter: 101  17:36:29  158.284837     4.3e+04
iter: 102  17:36:30  165.265047     4.5e+04
iter: 103  17:36:32  173.033900     4.4e+04
iter: 104  17:36:33  179.919325     4.2e+04
iter: 105  17:36:35  185.263483     4.1e+04
iter: 106  17:36:36  191.010221     4.2e+04
iter: 107  17:36:38  198.138998     4.6e+04
iter: 108  17:36:40  206.443477     5.2e+04
iter: 109  17:36:41  215.528464     6.0e+04
iter: 110  17:36:43  225.189574     6.9e+04
iter: 111  17:36:44  235.578230     8.0e+04
iter: 112  17:36:46  247.185338     9.0e+04
iter: 113  17:36:47  260.701221     1.0e+05
iter: 114  17:36:49  276.350560     1.1e+05
iter: 115  17:36:50  293.846264     1.2e+05
iter: 116  17:36:52  312.234328     1.3e+05
iter: 117  17:36:53  330.838785     1.3e+05
iter: 118  17:36:55  349.112105     1.4e+05
iter: 119  17:36:57  366.701033     1.4e+05
iter: 120  17:36:58  383.558479     1.5e+05
iter: 121  17:37:00  399.722405     1.4e+05
iter: 122  17:37:01  415.285108     1.4e+05
iter: 123  17:37:03  430.698758     1.4e+05
iter: 124  17:37:04  445.737576     1.5e+05
iter: 125  17:37:06  459.437523     1.6e+05
iter: 126  17:37:08  470.760303     1.6e+05
iter: 127  17:37:10  479.974180     1.7e+05
iter: 128  17:37:11  487.558728     1.4e+05
iter: 129  17:37:13  494.555264     1.5e+05
iter: 130  17:37:15  502.377932     1.6e+05
iter: 131  17:37:16  511.558445     1.7e+05
iter: 132  17:37:18  522.789896     1.9e+05
iter: 133  17:37:19  537.084032     2.1e+05
iter: 134  17:37:21  555.316896     2.3e+05
iter: 135  17:37:22  578.037478     2.4e+05
iter: 136  17:37:24  605.786807     2.6e+05
iter: 137  17:37:25  639.213683     2.7e+05
iter: 138  17:37:27  678.597896     2.8e+05
iter: 139  17:37:29  723.652155     2.9e+05
iter: 140  17:37:30  773.738317     3.0e+05
iter: 141  17:37:32  828.239261     3.1e+05
iter: 142  17:37:33  886.790936     3.2e+05
iter: 143  17:37:35  949.464239     3.4e+05
iter: 144  17:37:36 1016.688274     3.6e+05
iter: 145  17:37:38 1089.041570     3.8e+05
iter: 146  17:37:39 1167.112549     4.1e+05
iter: 147  17:37:41 1251.322438     4.5e+05
iter: 148  17:37:42 1342.269337     4.8e+05
iter: 149  17:37:44 1441.205363     5.2e+05
iter: 150  17:37:46 1549.944890     5.7e+05
iter: 151  17:37:47 1669.312535     6.2e+05
iter: 152  17:37:49 1797.758544     6.8e+05
iter: 153  17:37:50 1931.523091     7.3e+05
iter: 154  17:37:52 2069.787609     7.7e+05
iter: 155  17:37:53 2211.710753     8.1e+05
iter: 156  17:37:55 2353.762768     8.4e+05
iter: 157  17:37:56 2494.005944     8.5e+05
iter: 158  17:37:58 2605.043255     6.4e+05
iter: 159  17:38:00 2667.133325     6.4e+05
iter: 160  17:38:01 2729.166583     6.4e+05
iter: 161  17:38:03 2790.637759     6.4e+05
iter: 162  17:38:04 2851.432009     6.3e+05
iter: 163  17:38:06 2911.477421     6.3e+05
iter: 164  17:38:07 2971.108045     6.2e+05
iter: 165  17:38:09 3030.439471     6.1e+05
iter: 166  17:38:11 3090.390238     5.9e+05
iter: 167  17:38:12 3150.888495     5.8e+05
iter: 168  17:38:14 3212.709153     5.6e+05
iter: 169  17:38:15 3274.186309     5.4e+05
iter: 170  17:38:17 3335.467959     5.2e+05
iter: 171  17:38:19 3394.795849     5.1e+05
iter: 172  17:38:20 3453.685339     5.1e+05
iter: 173  17:38:22 3510.948203     5.1e+05
iter: 174  17:38:23 3571.552203     5.2e+05
iter: 175  17:38:25 3630.688600     5.3e+05
iter: 176  17:38:26 3703.785669     5.6e+05
iter: 177  17:38:28 3772.777570     5.8e+05
iter: 178  17:38:29 3863.036108     6.2e+05
iter: 179  17:38:31 3951.991063     6.6e+05
iter: 180  17:38:32 4052.775405     7.1e+05
iter: 181  17:38:34 4153.450346     7.5e+05
iter: 182  17:38:36 4251.471110     7.8e+05
iter: 183  17:38:37 4350.276590     8.2e+05
iter: 184  17:38:39 4447.820377     8.5e+05
iter: 185  17:38:40 4540.951733     8.8e+05
iter: 186  17:38:42 4644.344410     9.2e+05
iter: 187  17:38:43 4741.973088     9.4e+05
iter: 188  17:38:45 4854.489331     9.6e+05
iter: 189  17:38:46 4965.313139     9.5e+05
iter: 190  17:38:48 5104.497189     9.0e+05
iter: 191  17:38:50 5234.486925     8.3e+05
iter: 192  17:38:51 5378.046750     7.2e+05
iter: 193  17:38:53 5502.360182     5.9e+05
iter: 194  17:38:54 5621.843819     4.5e+05
iter: 195  17:38:56 5711.102952     3.3e+05
iter: 196  17:38:57 5785.718243     2.2e+05
iter: 197  17:38:59 5840.487375     1.4e+05
iter: 198  17:39:00 5844.538295     1.3e+05
iter: 199  17:39:02 5850.391863     1.1e+05
iter: 200  17:39:04 5883.911436     7.0e+04
iter: 201  17:39:05 5911.233150     4.7e+04
iter: 202  17:39:07 5912.802215     4.6e+04
iter: 203  17:39:08 5914.066380     4.5e+04
iter: 204  17:39:10 5918.426792     4.4e+04
iter: 205  17:39:11 5928.840734     3.7e+04
iter: 206  17:39:13 5931.591821     3.6e+04
iter: 207  17:39:14 5941.176835     3.2e+04
iter: 208  17:39:16 5948.926490     3.3e+04
iter: 209  17:39:17 5964.187402     3.2e+04
iter: 210  17:39:19 5971.743892     4.1e+04
iter: 211  17:39:21 5974.086358     3.7e+04
iter: 212  17:39:22 5976.417412     3.3e+04
iter: 213  17:39:24 5989.639713     2.4e+04
iter: 214  17:39:25 6004.970530     2.8e+04
iter: 215  17:39:27 6005.777341     2.3e+04
iter: 216  17:39:28 6008.297925     2.1e+04
iter: 217  17:39:30 6017.092167     1.9e+04
iter: 218  17:39:31 6026.127166     2.1e+04
iter: 219  17:39:33 6034.270608     2.9e+04
iter: 220  17:39:35 6035.548153     2.5e+04
iter: 221  17:39:36 6038.259986     2.1e+04
iter: 222  17:39:38 6043.601324     1.9e+04
iter: 223  17:39:39 6052.323984     1.9e+04
iter: 224  17:39:41 6055.019617     2.0e+04
iter: 225  17:39:42 6057.916192     1.8e+04
iter: 226  17:39:44 6064.159288     1.7e+04
iter: 227  17:39:45 6071.659002     1.6e+04
iter: 228  17:39:47 6075.037812     1.7e+04
iter: 229  17:39:48 6077.555245     1.6e+04
iter: 230  17:39:50 6080.600470     1.5e+04
iter: 231  17:39:52 6084.904998     9.9e+03
iter: 232  17:39:53 6085.349407     9.3e+03
iter: 233  17:39:55 6086.143863     8.2e+03
iter: 234  17:39:56 6087.074379     7.3e+03
iter: 235  17:39:58 6088.758909     6.0e+03
iter: 236  17:39:59 6089.601187     6.2e+03
iter: 237  17:40:01 6090.189201     5.7e+03
iter: 238  17:40:02 6091.106427     5.0e+03
iter: 239  17:40:04 6092.166807     4.9e+03
iter: 240  17:40:05 6092.357593     7.3e+03
iter: 241  17:40:07 6092.917895     5.3e+03
iter: 242  17:40:09 6093.221434     4.7e+03
iter: 243  17:40:10 6094.111737     3.8e+03
iter: 244  17:40:12 6094.999653     3.4e+03
iter: 245  17:40:13 6095.739129     4.0e+03
iter: 246  17:40:15 6096.214682     3.8e+03
iter: 247  17:40:16 6096.918220     3.6e+03
iter: 248  17:40:18 6097.526509     3.3e+03
iter: 249  17:40:20 6097.570665     1.5e+03
iter: 250  17:40:21 6097.649718     1.4e+03
iter: 251  17:40:23 6097.889138     1.4e+03
iter: 252  17:40:24 6098.252570     1.3e+03
iter: 253  17:40:26 6098.935325     1.4e+03
iter: 254  17:40:27 6099.230968     1.4e+03
iter: 255  17:40:29 6099.934258     1.4e+03
iter: 256  17:40:30 6100.803934     1.5e+03
iter: 257  17:40:32 6101.763259     3.8e+03
iter: 258  17:40:34 6102.292629     3.9e+03
iter: 259  17:40:35 6103.066775     4.0e+03
iter: 260  17:40:37 6103.794203     3.9e+03
iter: 261  17:40:38 6104.149277     3.4e+03
iter: 262  17:40:40 6104.666760     2.8e+03
iter: 263  17:40:41 6105.187097     2.4e+03
iter: 264  17:40:43 6105.391199     2.2e+03
iter: 265  17:40:44 6105.804240     1.4e+03
iter: 266  17:40:46 6106.157483     1.4e+03
iter: 267  17:40:47 6107.833814     2.5e+03
iter: 268  17:40:49 6108.262463     2.7e+03
iter: 269  17:40:51 6108.593445     2.6e+03
iter: 270  17:40:52 6109.574477     3.4e+03
iter: 271  17:40:54 6110.924489     5.4e+03
iter: 272  17:40:55 6110.845623     5.0e+03
iter: 273  17:40:57 6111.185001     5.1e+03
iter: 274  17:40:58 6112.374861     6.0e+03
iter: 275  17:41:00 6113.897148     7.0e+03
iter: 276  17:41:01 6117.907120     8.4e+03
iter: 277  17:41:03 6121.689574     1.0e+04
iter: 278  17:41:05 6123.674153     9.1e+03
iter: 279  17:41:06 6126.993287     7.2e+03
iter: 280  17:41:08 6129.229217     4.8e+03
iter: 281  17:41:09 6129.646179     4.3e+03
iter: 282  17:41:11 6129.764971     3.9e+03
iter: 283  17:41:12 6130.103428     3.2e+03
iter: 284  17:41:14 6130.728156     2.5e+03
iter: 285  17:41:15 6131.326564     2.0e+03
iter: 286  17:41:17 6131.509614     1.9e+03
iter: 287  17:41:19 6131.854938     1.7e+03
iter: 288  17:41:20 6132.751520     1.5e+03
iter: 289  17:41:22 6133.819183     1.5e+03
iter: 290  17:41:23 6134.720085     3.1e+03
iter: 291  17:41:25 6134.846067     2.3e+03
iter: 292  17:41:26 6135.007012     2.1e+03
iter: 293  17:41:28 6135.510192     2.3e+03
iter: 294  17:41:29 6135.606169     2.6e+03
iter: 295  17:41:31 6135.477151     2.9e+03
iter: 296  17:41:33 6135.420476     3.1e+03
iter: 297  17:41:34 6135.311743     3.5e+03
iter: 298  17:41:36 6135.387703     3.7e+03
iter: 299  17:41:37 6135.612440     4.2e+03
iter: 300  17:41:39 6135.958628     3.6e+03
iter: 301  17:41:40 6136.335783     3.1e+03
iter: 302  17:41:42 6137.163996     2.1e+03
iter: 303  17:41:43 6138.150385     1.2e+03
iter: 304  17:41:45 6138.332265     1.1e+03
iter: 305  17:41:46 6138.486633     9.6e+02
iter: 306  17:41:48 6138.743186     8.2e+02
iter: 307  17:41:50 6139.017533     7.6e+02
iter: 308  17:41:51 6139.083863     8.0e+02
iter: 309  17:41:53 6139.162119     7.9e+02
iter: 310  17:41:54 6139.245943     8.3e+02
iter: 311  17:41:56 6139.437903     9.4e+02
iter: 312  17:41:57 6139.564200     1.2e+03
iter: 313  17:41:59 6139.694870     1.3e+03
iter: 314  17:42:00 6139.883601     1.4e+03
iter: 315  17:42:02 6140.305014     1.5e+03
iter: 316  17:42:03 6140.647604     2.2e+03
iter: 317  17:42:05 6140.776676     2.0e+03
iter: 318  17:42:07 6140.856173     1.8e+03
iter: 319  17:42:08 6141.343304     1.4e+03
iter: 320  17:42:10 6141.921872     1.2e+03
iter: 321  17:42:11 6141.897751     1.3e+03
iter: 322  17:42:13 6142.053827     1.2e+03
iter: 323  17:42:14 6142.570190     1.1e+03
iter: 324  17:42:16 6143.019802     1.0e+03
iter: 325  17:42:18 6143.621571     6.1e+02
iter: 326  17:42:19 6143.594150     4.5e+02
iter: 327  17:42:21 6143.610432     4.3e+02
iter: 328  17:42:22 6143.766414     4.0e+02
iter: 329  17:42:24 6143.923166     3.8e+02
iter: 330  17:42:25 6144.215021     3.6e+02
iter: 331  17:42:27 6144.905930     1.5e+03
iter: 332  17:42:28 6144.878658     1.9e+03
iter: 333  17:42:30 6144.981747     1.8e+03

Unoccupied orbitals did not converge after 333 iterations

Converged after 357 iterations.

Dipole moment: (-0.368457, -0.213124, 0.301538) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391413)
   1 H  ( 0.000000,  0.000000,  0.002240)
   2 H  ( 0.000000,  0.000000,  0.002224)
   3 H  ( 0.000000,  0.000000, -0.002839)

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

Kinetic:        +17.447494
Potential:      -17.064898
External:        +0.000000
XC:             -12.569789
Entropy (-ST):   +0.000000
Local:           +0.249535
SIC:             +0.000000
--------------------------
Free energy:    -11.937658
Extrapolated:   -11.937658

Spin contamination: 0.954290 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18260    1.00000    -27.20376    1.00000
    1    -16.32671    1.00000    -16.73853    1.00000
    2    -16.19796    1.00000    -16.41843    1.00000
    3     -1.61018    1.00000    -13.81893    1.00000
    4   3061.96939    0.00000   3071.70648    0.00000
    5   3070.28123    0.00000   3073.26168    0.00000
    6   3076.11372    0.00000   3076.11064    0.00000
    7   3077.88298    0.00000   3078.45105    0.00000
    8   3079.65714    0.00000   3080.41506    0.00000
    9   3079.95871    0.00000   3083.24673    0.00000
   10   3081.55939    0.00000   3084.23723    0.00000
   11   3083.38283    0.00000   3085.40440    0.00000
   12   3085.46839    0.00000   3086.29317    0.00000
   13   3086.71887    0.00000   3086.85349    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.394     0.394   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.596     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:                                0.169     0.169   0.0% |
 Hartree integrate/restrict:                 0.137     0.137   0.0% |
 Poisson:                                    0.639     0.063   0.0% |
  Communicate from 1D:                       0.093     0.093   0.0% |
  Communicate from 2D:                       0.093     0.093   0.0% |
  Communicate to 1D:                         0.066     0.066   0.0% |
  Communicate to 2D:                         0.120     0.120   0.0% |
  FFT 1D:                                    0.058     0.058   0.0% |
  FFT 2D:                                    0.146     0.146   0.0% |
 XC 3D grid:                                 2.641     2.641   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               13010.854     7.758   0.1% |
 Apply hamiltonian:                          0.159     0.159   0.0% |
 Direct Minimisation step:               12999.242   307.967   2.4% ||
  Get Search Direction:                   2003.369  2003.369  15.4% |-----|
  Gradient unoccupied orbitals:            120.278    53.331   0.4% |
   Apply hamiltonian:                       38.459    38.459   0.3% |
   Orthonormalize:                          28.488     0.078   0.0% |
    calc_s_matrix:                           5.176     5.176   0.0% |
    inverse-cholesky:                        1.277     1.277   0.0% |
    projections:                             0.041     0.041   0.0% |
    rotate_psi_s:                           21.916    21.916   0.2% |
  Inner loop:                            10517.019   486.267   3.7% ||
   Energy and gradients:                  2284.520    76.788   0.6% |
    Unitary gradients:                     238.427   238.427   1.8% ||
    e/g grid calculations:                1969.306    90.232   0.7% |
     Apply hamiltonian:                   1879.074  1879.074  14.4% |-----|
   Unitary matrix:                           1.527     1.527   0.0% |
   Update Kohn-Sham energy:               7744.705     0.185   0.0% |
    Density:                               563.736     0.111   0.0% |
     Atomic density matrices:               94.047    94.047   0.7% |
     Mix:                                  369.964   369.964   2.8% ||
     Multipole moments:                     12.213    12.213   0.1% |
     Pseudo density:                        87.402    87.328   0.7% |
      Symmetrize density:                    0.074     0.074   0.0% |
    Hamiltonian:                          7180.783     9.155   0.1% |
     Atomic:                                 1.022     1.009   0.0% |
      XC Correction:                         0.014     0.014   0.0% |
     Calculate atomic Hamiltonians:          1.113     1.113   0.0% |
     Communicate:                          236.971   236.971   1.8% ||
     Hartree integrate/restrict:           266.289   266.289   2.0% ||
     New Kinetic Energy:                   550.127   550.127   4.2% |-|
     Poisson:                             1111.872    60.254   0.5% |
      Communicate from 1D:                 169.526   169.526   1.3% ||
      Communicate from 2D:                 165.407   165.407   1.3% ||
      Communicate to 1D:                   180.743   180.743   1.4% ||
      Communicate to 2D:                   180.132   180.132   1.4% ||
      FFT 1D:                              110.698   110.698   0.8% |
      FFT 2D:                              245.111   245.111   1.9% ||
     XC 3D grid:                          4979.424  4979.424  38.2% |--------------|
     vbar:                                  24.810    24.810   0.2% |
  Orthonormalize:                           50.610     0.156   0.0% |
   calc_s_matrix:                           10.027    10.027   0.1% |
   inverse-cholesky:                         8.433     8.433   0.1% |
   projections:                              0.090     0.090   0.0% |
   rotate_psi_s:                            31.904    31.904   0.2% |
 Inner loop:                                 3.455     0.437   0.0% |
  Energy and gradients:                      0.497     0.055   0.0% |
   Unitary gradients:                        0.062     0.062   0.0% |
   e/g grid calculations:                    0.379     0.039   0.0% |
    Apply hamiltonian:                       0.340     0.340   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   2.521     0.000   0.0% |
   Density:                                  0.141     0.000   0.0% |
    Atomic density matrices:                 0.008     0.008   0.0% |
    Mix:                                     0.104     0.104   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.029     0.029   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              2.379     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:                             0.066     0.066   0.0% |
    Hartree integrate/restrict:              0.088     0.088   0.0% |
    New Kinetic Energy:                      0.099     0.099   0.0% |
    Poisson:                                 0.379     0.022   0.0% |
     Communicate from 1D:                    0.062     0.062   0.0% |
     Communicate from 2D:                    0.059     0.059   0.0% |
     Communicate to 1D:                      0.055     0.055   0.0% |
     Communicate to 2D:                      0.060     0.060   0.0% |
     FFT 1D:                                 0.039     0.039   0.0% |
     FFT 2D:                                 0.082     0.082   0.0% |
    XC 3D grid:                              1.729     1.729   0.0% |
    vbar:                                    0.012     0.012   0.0% |
 Orthonormalize:                             0.242     0.000   0.0% |
  Orthonormalize:                            0.242     0.000   0.0% |
   calc_s_matrix:                            0.035     0.035   0.0% |
   inverse-cholesky:                         0.091     0.091   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.115     0.115   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      12.510    12.510   0.1% |
-------------------------------------------------------------------
Total:                                             13027.356 100.0%

Memory usage: 1.79 GiB
Date: Sun Aug 20 17:42:37 2023
