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

User:   aes38@compute-32
Date:   Wed Aug 16 04:11:04 2023
Arch:   x86_64
Pid:    634387
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
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: 463.29 MiB
  Calculator: 330.83 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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: 1654.20 MiB
  Calculator: 330.83 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 04:21:50   -10.625944  +0.66  -4.34c   -0.0000
iter:   2 04:24:29   -11.260803  -0.14  -4.61c   -0.0000
iter:   3 04:26:45   -11.361374  -0.57  -4.07c   +0.0000
iter:   4 04:29:40   -11.504257  +0.01  -4.57c   +0.0000
iter:   5 04:32:51   -11.569886  +0.81  -4.70c   +0.0000
iter:   6 04:36:01   -11.677316  +1.40  -4.77c   +0.0000
iter:   7 04:39:33   -11.435193  +2.21  -4.66c   +0.0000
iter:   8 04:43:41   -11.845447  +1.33  -4.79c   +0.0000
iter:   9 04:47:24   -11.909766  -0.17  -4.60c   +0.0000
iter:  10 04:51:08   -11.916615  -0.21  -4.33c   +0.0000
iter:  11 04:55:14   -11.914428  +0.52  -4.90c   +0.0000
iter:  12 05:00:02   -11.799753  +1.65  -4.95c   +0.0000
iter:  13 05:03:27   -11.927768  -0.18  -4.91c   -0.0000
iter:  14 05:07:10   -11.930202  -0.20  -4.73c   -0.0000
iter:  15 05:11:16   -11.928075c +0.35  -4.80c   -0.0000
iter:  16 05:15:19   -11.910030  +0.97  -4.83c   +0.0000
iter:  17 05:19:04   -11.936042  -1.03  -5.47c   +0.0000
iter:  18 05:22:07   -11.936471  -1.22  -4.40c   +0.0000
iter:  19 05:25:29   -11.935461c -0.26  -4.46c   +0.0000
iter:  20 05:28:52   -11.934687c -0.07  -3.99    +0.0000
iter:  21 05:31:33   -11.936893c -0.88  -4.17c   +0.0000
iter:  22 05:35:15   -11.937368c -1.34  -4.98c   +0.0000
iter:  23 05:38:36   -11.937400c -1.08  -4.59c   +0.0000
iter:  24 05:41:56   -11.932873  +0.24  -4.64c   +0.0000
iter:  25 05:44:39   -11.937729  -2.01  -4.32c   +0.0000
iter:  26 05:47:00   -11.937779  -2.66  -3.53    +0.0000
iter:  27 05:50:43   -11.937740c -1.50  -4.52c   +0.0000
iter:  28 05:53:46   -11.937173c -0.62  -4.37c   +0.0000
iter:  29 05:54:49   -11.937816c -1.95  -4.09c   +0.0000
iter:  30 05:57:30   -11.937854c -3.33  -4.40c   +0.0000
iter:  31 06:00:32   -11.937854c -2.62  -4.56c   +0.0000
iter:  32 06:03:52   -11.937848c -2.23  -4.52c   +0.0000
iter:  33 06:06:12   -11.937864c -3.35  -5.02c   +0.0000
iter:  34 06:07:13   -11.937865c -3.85  -4.59c   +0.0000
iter:  35 06:08:15   -11.937857c -2.45  -4.06c   +0.0000
iter:  36 06:09:16   -11.937861c -2.70  -4.44c   +0.0000
iter:  37 06:10:16   -11.937867c -4.00  -4.72c   +0.0000
iter:  38 06:11:16   -11.937867c -4.90  -5.08c   +0.0000
iter:  39 06:14:37   -11.937867c -3.60  -4.25c   +0.0000
iter:  40 06:17:40   -11.937864c -2.91  -2.95    +0.0000
iter:  41 06:18:41   -11.937864c -2.86  -4.45c   +0.0000
iter:  42 06:19:43   -11.937868c -3.92  -4.84c   +0.0000
iter:  43 06:20:46   -11.937868c -4.79  -4.87c   +0.0000
iter:  44 06:21:46   -11.937868c -4.00  -4.60c   +0.0000
iter:  45 06:25:10   -11.937862c -2.62  -4.61c   +0.0000
iter:  46 06:26:10   -11.937866c -3.06  -4.38c   +0.0000
iter:  47 06:27:05   -11.937869c -4.04  -4.77c   +0.0000
iter:  48 06:29:45   -11.937869c -4.23  -4.56c   +0.0000
iter:  49 06:32:45   -11.937858c -2.44  -4.39c   +0.0000
iter:  50 06:36:04   -11.937869c -4.18  -4.51c   +0.0000
iter:  51 06:36:58   -11.937869c -3.66  -4.53c   +0.0000
iter:  52 06:39:39   -11.937869c -4.22  -3.89    +0.0000
iter:  53 06:42:37   -11.937867c -2.98  -4.24c   +0.0000
iter:  54 06:43:32   -11.937870c -4.00  -4.54c   +0.0000
iter:  55 06:44:25   -11.937870c -3.78  -4.39c   +0.0000
iter:  56 06:45:21   -11.937870c -4.42  -4.67c   +0.0000
iter:  57 06:46:15   -11.937870c -4.87  -4.92c   +0.0000
iter:  58 06:47:09   -11.937870c -4.58  -4.79c   +0.0000
iter:  59 06:48:03   -11.937870c -4.28  -4.86c   +0.0000
iter:  60 06:48:58   -11.937870c -4.68  -5.04c   +0.0000
iter:  61 06:51:39   -11.937870c -4.02  -4.66c   +0.0000
iter:  62 06:52:34   -11.937870c -5.41  -5.37c   +0.0000
iter:  63 06:53:28   -11.937870c -4.77  -5.04c   +0.0000
iter:  64 06:54:22   -11.937870c -4.70  -5.11c   +0.0000
iter:  65 06:55:18   -11.937870c -4.43  -4.95c   +0.0000
iter:  66 06:56:12   -11.937870c -5.63  -5.25c   +0.0000
iter:  67 06:58:18   -11.937870c -4.83  -3.63    +0.0000
iter:  68 06:59:12   -11.937870c -5.30  -5.04c   +0.0000
iter:  69 07:00:07   -11.937870c -4.33  -5.34c   +0.0000
iter:  70 07:01:02   -11.937870c -4.90  -5.16c   +0.0000
iter:  71 07:01:56   -11.937870c -5.18  -5.17c   +0.0000
iter:  72 07:04:02   -11.937870c -3.60  -4.31c   +0.0000
iter:  73 07:04:56   -11.937870c -5.22  -5.32c   +0.0000
iter:  74 07:05:50   -11.937870c -6.17  -5.65c   +0.0000
iter:  75 07:06:46   -11.937870c -6.10  -5.32c   +0.0000
iter:  76 07:08:52   -11.937870c -3.95  -3.77    +0.0000
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iter: 324 11:54:30   -11.937870c -4.46  -3.54    +0.0000
iter: 325 11:55:50   -11.937870c -5.37  -5.14c   +0.0000
iter: 326 11:56:21   -11.937870c -6.08  -5.83c   +0.0000
iter: 327 11:57:41   -11.937869c -3.31  -4.88c   +0.0000
iter: 328 11:59:22   -11.937870c -4.61  -3.28    +0.0000
iter: 329 11:59:54   -11.937870c -6.35  -5.45c   +0.0000
iter: 330 12:02:17   -11.937522c -0.89  -4.51c   +0.0000
iter: 331 12:04:40   -11.937870c -4.60  -4.51c   +0.0000
iter: 332 12:05:52   -11.937870c -4.72  -3.57    +0.0000
iter: 333 12:07:05   -11.937870c -5.69  -3.39    +0.0000
iter: 334 12:08:48   -11.937859c -2.43  -4.08c   +0.0000
iter: 335 12:10:30   -11.937870c -5.07  -4.12c   +0.0000
iter: 336 12:12:11   -11.937870c -4.34  -4.53c   +0.0000
iter: 337 12:13:23   -11.937870c -5.54  -3.26    +0.0000
iter: 338 12:14:45   -11.937870c -3.78  -4.63c   +0.0000
iter: 339 12:15:57   -11.937870c -5.29  -3.45    +0.0000
iter: 340 12:16:28   -11.937870c -4.80  -5.37c   +0.0000
iter: 341 12:18:19   -11.937869c -3.45  -4.47c   +0.0000
iter: 342 12:20:00   -11.937870c -4.21  -4.13c   +0.0000
iter: 343 12:21:42   -11.937870c -3.80  -5.01c   +0.0000
iter: 344 12:23:26   -11.937870c -3.83  -4.19c   -0.0000
iter: 345 12:25:09   -11.937870c -4.01  -4.21c   -0.0000
iter: 346 12:26:21   -11.937870c -4.65  -3.51    +0.0000
iter: 347 12:27:32   -11.937870c -5.56  -3.47    +0.0000
iter: 348 12:28:57   -11.937870c -4.16  -4.99c   +0.0000
iter: 349 12:29:27   -11.937870c -4.74  -5.63c   +0.0000
iter: 350 12:29:59   -11.937870c -6.02  -5.85c   +0.0000
iter: 351 12:31:45   -11.937868c -2.99  -4.12c   +0.0000
iter: 352 12:33:29   -11.937870c -4.43  -4.41c   +0.0000
iter: 353 12:34:42   -11.937870c -4.98  -3.98    +0.0000
iter: 354 12:36:05   -11.937870c -6.13  -5.09c   +0.0000
iter: 355 12:37:17   -11.937870c -5.10  -4.09c   +0.0000
iter: 356 12:37:50   -11.937870c -5.40  -5.97c   +0.0000
iter: 357 12:38:22   -11.937870c -5.69  -5.99c   +0.0000
iter: 358 12:38:52   -11.937870c -4.39  -5.14c   +0.0000
iter: 359 12:40:35   -11.937855c -2.27  -4.16c   +0.0000
iter: 360 12:42:09   -11.937870c -5.26  -4.39c   +0.0000
iter: 361 12:43:22   -11.937870c -4.70  -3.18    -0.0000
iter: 362 12:44:46   -11.937870c -5.51  -4.74c   -0.0000
iter: 363 12:45:16   -11.937870c -4.65  -5.75c   -0.0000
iter: 364 12:46:27   -11.937870c -4.05  -3.38    -0.0000
iter: 365 12:46:58   -11.937870c -4.99  -5.95c   -0.0000
iter: 366 12:47:27   -11.937870c -4.76  -5.77c   -0.0000
iter: 367 12:48:49   -11.937870c -4.14  -4.87c   -0.0000
iter: 368 12:49:20   -11.937870c -5.37  -5.75c   -0.0000
iter: 369 12:50:31   -11.937870c -4.34  -3.74    -0.0000
iter: 370 12:51:41   -11.937870c -6.57  -3.53    -0.0000
iter: 371 12:52:13   -11.937870c -5.38  -6.03c   -0.0000
iter: 372 12:53:35   -11.937870c -4.14  -4.82c   -0.0000
iter: 373 12:54:06   -11.937870c -5.19  -5.67c   -0.0000
iter: 374 12:55:16   -11.937870c -4.08  -3.67    -0.0000
iter: 375 12:56:37   -11.937870c -6.35  -5.22c   -0.0000
iter: 376 12:57:09   -11.937870c -6.74  -5.98c   -0.0000
iter: 377 12:59:04   -11.937868c -3.19  -4.46c   +0.0000
iter: 378 13:00:58   -11.937870c -5.67  -4.59c   +0.0000
iter: 379 13:02:40   -11.937869c -3.48  -3.76    +0.0000
iter: 380 13:04:01   -11.937870c -4.07  -4.74c   +0.0000
iter: 381 13:04:33   -11.937870c -6.91  -5.67c   -0.0000
iter: 382 13:05:43   -11.937870c -5.34  -3.50    +0.0000
iter: 383 13:06:15   -11.937870c -7.73c -5.82c   +0.0000

Occupied states converged after 1689 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:06:27  -12.210506     3.3e+00
iter:   2  13:06:40  -12.419909     1.1e+01
iter:   3  13:06:55  -12.531424     6.2e+01
iter:   4  13:07:12  -12.607727     3.2e+01
iter:   5  13:07:27  -12.627025     4.2e+01
iter:   6  13:07:43  -12.613375     2.8e+01
iter:   7  13:08:00  -12.454953     3.9e+02
iter:   8  13:08:16  -12.562685     2.9e+01
iter:   9  13:08:32  -12.456042     3.0e+02
iter:  10  13:08:48  -12.478374     2.0e+02
iter:  11  13:09:04  -12.543273     6.9e+01
iter:  12  13:09:20  -12.570821     3.5e+01
iter:  13  13:09:37  -11.828898     2.3e+03
iter:  14  13:09:51  -12.027569     1.8e+03
iter:  15  13:10:07  -12.391054     8.3e+02
iter:  16  13:10:22  -12.672045     9.6e+00
iter:  17  13:10:38  -12.659875     4.4e+01
iter:  18  13:10:53  -12.644374     8.3e+01
iter:  19  13:11:09  -12.510425     4.6e+02
iter:  20  13:11:25  -12.623087     1.3e+02
iter:  21  13:11:40  -12.425619     6.6e+02
iter:  22  13:11:56  -12.662153     1.5e+01
iter:  23  13:12:13  -12.643204     8.2e+01
iter:  24  13:12:29  -12.622261     1.5e+02
iter:  25  13:12:44  -12.520290     4.3e+02
iter:  26  13:12:59  -12.523411     4.1e+02
iter:  27  13:13:15  -12.661652     2.8e+01
iter:  28  13:13:30  -12.670114     1.1e+01
iter:  29  13:13:47  -12.646445     7.8e+01
iter:  30  13:14:02  -12.610367     1.7e+02
iter:  31  13:14:18  -12.662185     2.2e+01
iter:  32  13:14:35  -12.669443     8.2e+00
iter:  33  13:14:51  -12.667249     1.2e+01
iter:  34  13:15:08  -12.520950     4.2e+02
iter:  35  13:15:25  -12.641164     7.2e+01
iter:  36  13:15:41  -12.663239     9.0e+00
iter:  37  13:15:57  -12.661919     1.1e+01
iter:  38  13:16:12  -12.541454     3.5e+02
iter:  39  13:16:29  -12.659648     1.5e+01
iter:  40  13:16:45  -12.665506     1.5e-01
iter:  41  13:17:02  -12.664208     3.9e+00
iter:  42  13:17:18  -12.663858     4.5e+00
iter:  43  13:17:34  -12.645460     5.3e+01
iter:  44  13:17:50  -12.661826     3.5e+00
iter:  45  13:18:06  -12.662951     2.8e-01
iter:  46  13:18:22  -12.662007     1.2e+00
iter:  47  13:18:38  -12.632328     8.2e+01
iter:  48  13:18:53  -12.658065     9.7e+00
iter:  49  13:19:08  -12.661325     4.2e-01
iter:  50  13:19:26  -12.660055     2.6e+00
iter:  51  13:19:42  -12.657323     7.5e+00
iter:  52  13:19:58  -12.654071     1.1e+01
iter:  53  13:20:14  -12.657486     1.3e+00
iter:  54  13:20:30  -12.656417     4.7e+00
iter:  55  13:20:47  -12.657172     9.7e-01
iter:  56  13:21:03  -12.640214     4.4e+01
iter:  57  13:21:20  -12.656635     6.3e-01
iter:  58  13:21:36  -12.656961     3.8e-02
iter:  59  13:21:52  -12.656310     1.4e+00
iter:  60  13:22:08  -12.656022     1.1e+00
iter:  61  13:22:21  -12.644324     3.1e+01
iter:  62  13:22:33  -12.655014     5.2e-01
iter:  63  13:22:45  -12.655307     4.4e-02
iter:  64  13:22:57  -12.654920     5.7e-01
iter:  65  13:23:09  -12.654210     1.5e+00
iter:  66  13:23:21  -12.653332     1.3e+00
iter:  67  13:23:33  -12.653999     1.2e-01
iter:  68  13:23:45  -12.654131     6.2e-02
iter:  69  13:23:56  -12.654001     5.6e-02
iter:  70  13:24:08  -12.650930     7.6e+00
iter:  71  13:24:21  -12.652993     1.7e-01
iter:  72  13:24:32  -12.652966     2.5e-01
iter:  73  13:24:44  -12.652727     3.1e-02
iter:  74  13:24:55  -12.651872     1.3e+00
iter:  75  13:25:07  -12.651861     6.7e-01
iter:  76  13:25:19  -12.650948     1.7e+00
iter:  77  13:25:30  -12.651465     1.4e-01
iter:  78  13:25:42  -12.651358     5.5e-01
iter:  79  13:25:53  -12.651292     1.4e-01
iter:  80  13:26:05  -12.650389     1.6e+00
iter:  81  13:26:16  -12.650925     9.9e-02
iter:  82  13:26:28  -12.650731     3.9e-01
iter:  83  13:26:40  -12.650475     3.2e-01
iter:  84  13:26:52  -12.647160     7.9e+00
iter:  85  13:27:03  -12.649642     2.9e-01
iter:  86  13:27:15  -12.649613     1.7e-01
iter:  87  13:27:27  -12.649131     6.6e-01
iter:  88  13:27:38  -12.647788     3.4e+00
iter:  89  13:27:49  -12.648374     2.7e-01
iter:  90  13:28:01  -12.648366     1.0e-01
iter:  91  13:28:13  -12.647944     2.6e-01
iter:  92  13:28:25  -12.642200     1.6e+01
iter:  93  13:28:36  -12.647598     8.4e-01
iter:  94  13:28:48  -12.647856     6.9e-02
iter:  95  13:28:59  -12.647535     7.1e-01
iter:  96  13:29:11  -12.647291     9.0e-01
iter:  97  13:29:22  -12.644312     7.9e+00
iter:  98  13:29:34  -12.647019     2.8e-01
iter:  99  13:29:46  -12.647076     1.5e-01
iter: 100  13:29:58  -12.646747     6.5e-01
iter: 101  13:30:10  -12.644358     6.7e+00
iter: 102  13:30:22  -12.646133     1.4e+00
iter: 103  13:30:34  -12.646500     1.9e-01
iter: 104  13:30:45  -12.646296     4.1e-01
iter: 105  13:30:57  -12.643259     7.8e+00
iter: 106  13:31:08  -12.645257     2.0e+00
iter: 107  13:31:20  -12.645785     1.2e-01
iter: 108  13:31:32  -12.645514     3.2e-01
iter: 109  13:31:42  -12.639508     1.5e+01
iter: 110  13:31:54  -12.644077     2.3e+00
iter: 111  13:32:06  -12.644756     1.7e-01
iter: 112  13:32:17  -12.644212     1.2e+00
iter: 113  13:32:29  -12.642898     3.7e+00
iter: 114  13:32:41  -12.639335     1.2e+01
iter: 115  13:32:53  -12.642886     2.6e-01
iter: 116  13:33:04  -12.642721     7.2e-01
iter: 117  13:33:15  -12.639130     8.4e+00
iter: 118  13:33:26  -12.630376     2.9e+01
iter: 119  13:33:38  -12.640221     2.7e+00
iter: 120  13:33:50  -12.640661     1.1e+00
iter: 121  13:34:02  -12.637469     7.3e+00
iter: 122  13:34:14  -12.635625     7.5e+00
iter: 123  13:34:26  -12.589821     1.3e+02
iter: 124  13:34:37  -12.633139     3.0e+00
iter: 125  13:34:49  -12.633622     1.5e+00
iter: 126  13:35:01  -12.623158     2.5e+01
iter: 127  13:35:13  -12.614332     3.5e+01
iter: 128  13:35:25  -12.598759     6.2e+01
iter: 129  13:35:36  -12.603424     2.0e+01
iter: 130  13:35:48  -12.602406     1.0e+00
iter: 131  13:35:59  -12.602829     2.7e+00
iter: 132  13:36:11  -12.582016     5.6e+01
iter: 133  13:36:22  -12.601375     3.5e+00
iter: 134  13:36:34  -12.600749     3.7e+00
iter: 135  13:36:46  -12.595281     1.4e+01
iter: 136  13:36:57  -12.592533     1.5e+01
iter: 137  13:37:09  -12.473375     3.1e+02
iter: 138  13:37:21  -12.587157     3.5e+00
iter: 139  13:37:33  -12.588724     2.9e+00
iter: 140  13:37:46  -12.581881     1.5e+01
iter: 141  13:37:58  -12.513125     1.7e+02
iter: 142  13:38:10  -12.565163     1.4e+01
iter: 143  13:38:22  -12.563224     6.7e+00
iter: 144  13:38:33  -12.552948     1.3e+01
iter: 145  13:38:45  -12.467065     2.1e+02
iter: 146  13:38:57  -12.542308     1.1e+01
iter: 147  13:39:08  -12.546978     6.0e-01
iter: 148  13:39:20  -12.539251     1.1e+01
iter: 149  13:39:32  -12.531037     1.7e+01
iter: 150  13:39:44  -12.433227     2.5e+02
iter: 151  13:39:55  -12.524202     2.6e+00
iter: 152  13:40:08  -12.525717     3.6e-01
iter: 153  13:40:19  -12.522592     2.0e+00
iter: 154  13:40:32  -12.518552     3.5e+00
iter: 155  13:40:44  -12.506422     1.8e+01
iter: 156  13:40:56  -12.514057     2.0e-01
iter: 157  13:41:07  -12.514043     2.3e-01
iter: 158  13:41:20  -12.511688     1.2e+00
iter: 159  13:41:31  -12.506976     6.1e+00
iter: 160  13:41:43  -12.503196     4.8e+00
iter: 161  13:41:55  -12.505582     2.8e-01
iter: 162  13:42:06  -12.505594     3.0e-01
iter: 163  13:42:18  -12.504185     4.9e-01
iter: 164  13:42:30  -12.492538     2.4e+01
iter: 165  13:42:41  -12.501086     1.0e+00
iter: 166  13:42:53  -12.501133     2.1e-02
iter: 167  13:43:04  -12.499473     6.9e-01
iter: 168  13:43:16  -12.498102     1.1e+00
iter: 169  13:43:28  -12.494112     3.8e+00
iter: 170  13:43:39  -12.495649     3.6e-02
iter: 171  13:43:51  -12.495777     1.9e-01
iter: 172  13:44:03  -12.495055     7.4e-01
iter: 173  13:44:15  -12.492982     3.1e+00
iter: 174  13:44:26  -12.491680     2.1e+00
iter: 175  13:44:38  -12.492210     1.9e-01
iter: 176  13:44:51  -12.491560     5.6e-01
iter: 177  13:45:03  -12.490868     3.1e-01
iter: 178  13:45:14  -12.486902     6.7e+00
iter: 179  13:45:26  -12.489424     2.2e-01
iter: 180  13:45:37  -12.489496     8.7e-02
iter: 181  13:45:49  -12.488889     5.1e-01
iter: 182  13:46:01  -12.486175     5.0e+00
iter: 183  13:46:13  -12.486078     1.7e+00
iter: 184  13:46:23  -12.484898     2.8e-01
iter: 185  13:46:35  -12.482105     9.2e-01
iter: 186  13:46:46  -12.476891     8.0e+00
iter: 187  13:46:58  -12.478919     1.3e+00
iter: 188  13:47:09  -12.479117     1.9e-01
iter: 189  13:47:21  -12.478742     2.7e-01
iter: 190  13:47:33  -12.475447     7.3e+00
iter: 191  13:47:44  -12.477642     7.8e-01
iter: 192  13:47:56  -12.477861     8.9e-02
iter: 193  13:48:08  -12.477509     3.8e-01
iter: 194  13:48:21  -12.476581     1.6e+00
iter: 195  13:48:32  -12.475519     2.5e+00
iter: 196  13:48:44  -12.476443     7.3e-02
iter: 197  13:48:55  -12.476354     2.1e-01
iter: 198  13:49:07  -12.475921     4.8e-01
iter: 199  13:49:18  -12.474392     3.2e+00
iter: 200  13:49:30  -12.475111     2.8e-01
iter: 201  13:49:42  -12.474970     1.8e-01
iter: 202  13:49:54  -12.474436     5.6e-01
iter: 203  13:50:06  -12.472183     4.9e+00
iter: 204  13:50:18  -12.473366     1.0e+00
iter: 205  13:50:30  -12.473403     7.7e-02
iter: 206  13:50:41  -12.473111     1.6e-01
iter: 207  13:50:53  -12.469038     8.2e+00
iter: 208  13:51:04  -12.471986     4.1e-01
iter: 209  13:51:16  -12.472118     1.7e-02
iter: 210  13:51:27  -12.471696     4.2e-01
iter: 211  13:51:40  -12.471199     7.8e-01
iter: 212  13:51:51  -12.468217     6.8e+00
iter: 213  13:52:03  -12.470534     1.1e-01
iter: 214  13:52:15  -12.470443     2.3e-01
iter: 215  13:52:26  -12.469795     9.0e-01
iter: 216  13:52:39  -12.468164     3.4e+00
iter: 217  13:52:50  -12.468861     3.5e-01
iter: 218  13:53:01  -12.468887     9.8e-02
iter: 219  13:53:13  -12.468547     2.7e-01
iter: 220  13:53:25  -12.467632     1.2e+00
iter: 221  13:53:37  -12.464953     5.4e+00
iter: 222  13:53:48  -12.466805     1.0e-01
iter: 223  13:54:00  -12.466882     5.1e-02
iter: 224  13:54:12  -12.466366     2.5e-01
iter: 225  13:54:24  -12.464545     3.1e+00
iter: 226  13:54:36  -12.465539     1.8e-01
iter: 227  13:54:48  -12.465364     1.7e-02
iter: 228  13:54:59  -12.464466     3.1e-01
iter: 229  13:55:11  -12.463679     2.7e-01
iter: 230  13:55:23  -12.460543     4.2e+00
iter: 231  13:55:34  -12.461737     3.3e-01
iter: 232  13:55:46  -12.461768     2.5e-02
iter: 233  13:55:58  -12.461125     1.8e-01
iter: 234  13:56:10  -12.460532     2.6e-01
iter: 235  13:56:22  -12.453072     1.8e+01
iter: 236  13:56:34  -12.459557     4.2e-02
iter: 237  13:56:46  -12.459629     2.6e-03
iter: 238  13:56:58  -12.459528     3.0e-01
iter: 239  13:57:10  -12.458836     1.6e+00
iter: 240  13:57:22  -12.459107     2.9e-01
iter: 241  13:57:34  -12.458833     7.4e-02
iter: 242  13:57:46  -12.458394     3.6e-01
iter: 243  13:57:58  -12.458182     1.8e-01
iter: 244  13:58:10  -12.458252     4.6e-02
iter: 245  13:58:21  -12.458273     4.3e-02
iter: 246  13:58:34  -12.458166     2.9e-01
iter: 247  13:58:45  -12.458198     1.0e-01
iter: 248  13:58:57  -12.458063     2.2e-01
iter: 249  13:59:09  -12.457952     3.9e-01
iter: 250  13:59:21  -12.458048     1.1e-01
iter: 251  13:59:33  -12.458019     4.2e-02
iter: 252  13:59:45  -12.457949     6.8e-02
iter: 253  13:59:56  -12.457617     2.6e-01
iter: 254  14:00:08  -12.457667     7.8e-02
iter: 255  14:00:20  -12.457691     1.3e-02
iter: 256  14:00:31  -12.457639     3.3e-02
iter: 257  14:00:43  -12.456996     1.8e+00
iter: 258  14:00:55  -12.457529     1.3e-01
iter: 259  14:01:07  -12.457550     1.5e-02
iter: 260  14:01:18  -12.457487     1.0e-01
iter: 261  14:01:29  -12.457401     1.8e-01
iter: 262  14:01:40  -12.456863     1.1e+00
iter: 263  14:01:52  -12.457252     1.8e-02
iter: 264  14:02:03  -12.457247     1.2e-03
iter: 265  14:02:15  -12.457150     1.6e-02
iter: 266  14:02:26  -12.457036     1.5e-01
iter: 267  14:02:38  -12.457011     1.5e-02
iter: 268  14:02:50  -12.456968     3.7e-03
iter: 269  14:03:01  -12.456755     4.7e-01
iter: 270  14:03:13  -12.456911     2.3e-02
iter: 271  14:03:25  -12.456932     1.9e-03
iter: 272  14:03:36  -12.456939     6.0e-03
iter: 273  14:03:48  -12.456847     2.1e-01
iter: 274  14:03:59  -12.456902     2.2e-02
iter: 275  14:04:11  -12.456897     3.7e-04

Unoccupied orbitals converged after 275 iterations

Converged after 383 iterations.

Dipole moment: (-0.000030, 0.424602, 0.301553) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391428)
   1 H  ( 0.000000,  0.000000, -0.002848)
   2 H  ( 0.000000,  0.000000,  0.002233)
   3 H  ( 0.000000,  0.000000,  0.002234)

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

Kinetic:        +17.446796
Potential:      -17.065379
External:        +0.000000
XC:             -12.569235
Entropy (-ST):   +0.000000
Local:           +0.249949
SIC:             +0.000000
--------------------------
Free energy:    -11.937870
Extrapolated:   -11.937870

Spin contamination: 0.954260 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18379    1.00000    -27.20501    1.00000
    1    -16.32821    1.00000    -16.73935    1.00000
    2    -16.19898    1.00000    -16.42007    1.00000
    3    -10.41610    0.00000    -13.82017    1.00000
    4     -2.90497    0.00000     -2.45421    0.00000
    5     -1.61141    1.00000     -0.66311    0.00000
    6     -1.18760    0.00000     -0.26016    0.00000
    7     -0.67286    0.00000     -0.09663    0.00000
    8     -0.41695    0.00000      0.34741    0.00000
    9     -0.39889    0.00000      0.43086    0.00000
   10     -0.19443    0.00000      0.46356    0.00000
   11     -0.12214    0.00000      0.67688    0.00000
   12      0.08974    0.00000      0.73063    0.00000
   13      0.11355    0.00000      0.74513    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.053     1.053   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                12.537     0.051   0.0% |
 Atomic:                                     0.140     0.140   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.023     0.023   0.0% |
 Communicate:                                0.108     0.108   0.0% |
 Hartree integrate/restrict:                 0.515     0.515   0.0% |
 Poisson:                                    2.694     0.118   0.0% |
  Communicate from 1D:                       0.425     0.425   0.0% |
  Communicate from 2D:                       0.384     0.384   0.0% |
  Communicate to 1D:                         0.412     0.412   0.0% |
  Communicate to 2D:                         0.388     0.388   0.0% |
  FFT 1D:                                    0.253     0.253   0.0% |
  FFT 2D:                                    0.714     0.714   0.0% |
 XC 3D grid:                                 8.946     8.946   0.0% |
 vbar:                                       0.060     0.060   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               35516.114    37.418   0.1% |
 Apply hamiltonian:                          1.503     1.503   0.0% |
 Direct Minimisation step:               35467.186  1325.733   3.7% ||
  Get Search Direction:                  10872.462 10872.462  30.5% |-----------|
  Gradient unoccupied orbitals:            680.915   263.619   0.7% |
   Apply hamiltonian:                      319.793   319.793   0.9% |
   Orthonormalize:                          97.504     0.131   0.0% |
    calc_s_matrix:                          18.628    18.628   0.1% |
    inverse-cholesky:                       11.563    11.563   0.0% |
    projections:                            21.829    21.829   0.1% |
    rotate_psi_s:                           45.353    45.353   0.1% |
  Inner loop:                            22405.380  1311.900   3.7% ||
   Energy and gradients:                  5151.415   208.356   0.6% |
    Unitary gradients:                     422.464   422.464   1.2% |
    e/g grid calculations:                4520.595   203.567   0.6% |
     Apply hamiltonian:                   4317.027  4317.027  12.1% |----|
   Unitary matrix:                           1.170     1.170   0.0% |
   Update Kohn-Sham energy:              15940.895    38.085   0.1% |
    Density:                               966.862     0.073   0.0% |
     Atomic density matrices:               28.351    28.351   0.1% |
     Mix:                                  770.342   770.342   2.2% ||
     Multipole moments:                     30.433    30.433   0.1% |
     Pseudo density:                       137.663   137.562   0.4% |
      Symmetrize density:                    0.100     0.100   0.0% |
    Hamiltonian:                         14935.948    18.584   0.1% |
     Atomic:                               146.597   146.589   0.4% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:         39.959    39.959   0.1% |
     Communicate:                          134.467   134.467   0.4% |
     Hartree integrate/restrict:           483.366   483.366   1.4% ||
     New Kinetic Energy:                  1255.526  1255.526   3.5% ||
     Poisson:                             2306.085   109.480   0.3% |
      Communicate from 1D:                 354.182   354.182   1.0% |
      Communicate from 2D:                 341.004   341.004   1.0% |
      Communicate to 1D:                   350.151   350.151   1.0% |
      Communicate to 2D:                   373.653   373.653   1.0% |
      FFT 1D:                              244.805   244.805   0.7% |
      FFT 2D:                              532.809   532.809   1.5% ||
     XC 3D grid:                         10507.127 10507.127  29.5% |-----------|
     vbar:                                  44.237    44.237   0.1% |
  Orthonormalize:                          182.696     0.308   0.0% |
   calc_s_matrix:                           38.200    38.200   0.1% |
   inverse-cholesky:                        21.574    21.574   0.1% |
   projections:                             29.064    29.064   0.1% |
   rotate_psi_s:                            93.549    93.549   0.3% |
 Inner loop:                                 9.048     1.004   0.0% |
  Energy and gradients:                      1.895     0.084   0.0% |
   Unitary gradients:                        0.190     0.190   0.0% |
   e/g grid calculations:                    1.621     0.064   0.0% |
    Apply hamiltonian:                       1.557     1.557   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   6.149     0.001   0.0% |
   Density:                                  0.376     0.000   0.0% |
    Atomic density matrices:                 0.002     0.002   0.0% |
    Mix:                                     0.299     0.299   0.0% |
    Multipole moments:                       0.003     0.003   0.0% |
    Pseudo density:                          0.072     0.072   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.772     0.004   0.0% |
    Atomic:                                  0.038     0.038   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.023     0.023   0.0% |
    Communicate:                             0.092     0.092   0.0% |
    Hartree integrate/restrict:              0.141     0.141   0.0% |
    New Kinetic Energy:                      0.461     0.461   0.0% |
    Poisson:                                 0.865     0.041   0.0% |
     Communicate from 1D:                    0.152     0.152   0.0% |
     Communicate from 2D:                    0.205     0.205   0.0% |
     Communicate to 1D:                      0.092     0.092   0.0% |
     Communicate to 2D:                      0.113     0.113   0.0% |
     FFT 1D:                                 0.049     0.049   0.0% |
     FFT 2D:                                 0.213     0.213   0.0% |
    XC 3D grid:                              4.123     4.123   0.0% |
    vbar:                                    0.026     0.026   0.0% |
 Orthonormalize:                             0.959     0.000   0.0% |
  Orthonormalize:                            0.959     0.000   0.0% |
   calc_s_matrix:                            0.123     0.123   0.0% |
   inverse-cholesky:                         0.129     0.129   0.0% |
   projections:                              0.022     0.022   0.0% |
   rotate_psi_s:                             0.685     0.685   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      74.729    74.729   0.2% |
-------------------------------------------------------------------
Total:                                             35604.433 100.0%

Memory usage: 4.62 GiB
Date: Wed Aug 16 14:04:29 2023
