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

User:   aes38@compute-9
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    47312
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/sic/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/complex/lcao/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 141.99 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       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: 193.59 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

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

... initialized

Initializing position-dependent things.

              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 21:58:08    -7.807640         -15.63c   -2.0000
iter:   2 21:58:14    -7.819141         -15.63c   -2.0000
iter:   3 21:58:20    -7.818674         -15.45c   -2.0000
iter:   4 21:58:26    -7.819491c        -15.69c   -2.0000
iter:   5 21:58:32    -7.752238  +1.47  -1.60    -2.0000
iter:   6 21:58:38    -7.899913  +0.91  -2.05    -2.0000
iter:   7 21:58:45    -7.572787  +1.78  -1.83    -2.0000
iter:   8 21:58:51    -7.937966  +0.91  -1.88    -2.0000
iter:   9 21:58:57    -7.413383  +2.01  -1.65    -2.0000
iter:  10 21:59:03    -7.976403  +0.34  -1.64    -2.0000
iter:  11 21:59:09    -7.839087  +1.29  -2.10    -2.0000
iter:  12 21:59:15    -7.941706  +0.69  -1.98    -2.0000
iter:  13 21:59:21    -7.905918  +0.72  -1.96    -2.0000
iter:  14 21:59:28    -7.745344  +1.41  -1.38    -2.0000
iter:  15 21:59:34    -7.840036  +1.62  -1.40    -2.0000
iter:  16 21:59:40    -7.838159  +1.62  -4.18c   -2.0000
iter:  17 21:59:46    -7.291033  +2.24  -1.33    -2.0000
iter:  18 21:59:53    -7.584202  +1.85  -1.31    -2.0000
iter:  19 21:59:59    -7.425050  +1.84  -1.56    -2.0000
iter:  20 22:00:05    -5.733568  +2.45  -1.64    -2.0000
iter:  21 22:00:11    -6.935866  +2.10  -1.60    -2.0000
iter:  22 22:00:17    -7.772545  +1.71  -1.70    -2.0000
iter:  23 22:00:23    -7.184126  +2.16  -1.78    -2.0000
iter:  24 22:00:30    -7.529011  +1.99  -1.94    -2.0000
iter:  25 22:00:36    -7.408343  +1.92  -1.73    -2.0000
iter:  26 22:00:42    -7.868404  +1.33  -1.54    -2.0000
iter:  27 22:00:48    -7.879347  +1.17  -2.13    -2.0000
iter:  28 22:00:54    -8.005000  +0.68  -2.26    -2.0000
iter:  29 22:01:01    -8.015027  +0.65  -3.10    -2.0000
iter:  30 22:01:07    -7.397534  +1.99  -1.74    -2.0000
iter:  31 22:01:13    -7.882882  +1.17  -1.81    -2.0000
iter:  32 22:01:19    -7.933204  +1.26  -2.04    -2.0000
iter:  33 22:01:25    -7.916008  +1.15  -2.06    -2.0000
iter:  34 22:01:31    -7.790515  +1.14  -1.60    -2.0000
iter:  35 22:01:38    -7.781373  +1.10  -1.60    -2.0000
iter:  36 22:01:44    -7.875931  +0.94  -2.15    -2.0000
iter:  37 22:01:50    -7.833011  +1.12  -2.65    -2.0000
iter:  38 22:01:56    -7.174891  +1.88  -1.52    -2.0000
iter:  39 22:02:02    -7.565666  +1.69  -1.78    -2.0000
iter:  40 22:02:09    -6.591487  +2.21  -1.78    -2.0000
iter:  41 22:02:15    -7.200610  +1.98  -1.64    -2.0000
iter:  42 22:02:21    -7.454009  +2.11  -1.73    -2.0000
iter:  43 22:02:27    -7.282109  +1.93  -1.82    -2.0000
iter:  44 22:02:33    -6.712705  +2.33  -1.81    -2.0000
iter:  45 22:02:39    -7.809607  +1.64  -1.70    -2.0000
iter:  46 22:02:46    -7.921378  +1.48  -2.08    -2.0000
iter:  47 22:02:52    -7.466350  +1.95  -1.92    -2.0000
iter:  48 22:02:58    -8.096868  +1.12  -1.74    -2.0000
iter:  49 22:03:04    -7.815069  +1.56  -1.83    -2.0000
iter:  50 22:03:10    -7.462836  +1.99  -1.69    -2.0000
iter:  51 22:03:17    -7.223313  +2.01  -1.67    -2.0000
iter:  52 22:03:23    -7.650810  +1.89  -1.72    -2.0000
iter:  53 22:03:29    -7.584435  +1.69  -1.51    -2.0000
iter:  54 22:03:35    -7.493357  +1.53  -1.38    -2.0000
iter:  55 22:03:41    -7.523584  +1.49  -1.37    -2.0000
iter:  56 22:03:48    -7.562065  +1.59  -1.67    -2.0000
iter:  57 22:03:54    -7.049500  +2.06  -1.60    -2.0000
iter:  58 22:04:00    -7.069092  +2.05  -1.57    -2.0000
iter:  59 22:04:06    -6.842534  +2.07  -1.89    -2.0000
iter:  60 22:04:12    -7.008991  +2.24  -1.70    -2.0000
iter:  61 22:04:19    -6.765042  +2.11  -1.83    -2.0000
iter:  62 22:04:25    -6.937069  +2.19  -1.74    -2.0000
iter:  63 22:04:31    -7.647019  +1.89  -1.84    -2.0000
iter:  64 22:04:37    -7.985572  +1.63  -1.91    -2.0000
iter:  65 22:04:43    -7.859404  +1.75  -2.41    -2.0000
iter:  66 22:04:50    -7.317408  +2.10  -1.90    -2.0000
iter:  67 22:04:56    -7.034587  +2.19  -1.68    -2.0000
iter:  68 22:05:02    -7.312899  +2.15  -1.84    -2.0000
iter:  69 22:05:08    -6.815660  +2.29  -1.55    -2.0000
iter:  70 22:05:14    -5.933607  +2.47  -1.59    -2.0000
iter:  71 22:05:21    -6.964183  +2.28  -1.56    -2.0000
iter:  72 22:05:27    -7.872384  +2.10  -1.57    -2.0000
iter:  73 22:05:33    -8.568372  +1.95  -1.53    -2.0000
iter:  74 22:05:39    -9.022819  +1.80  -1.51    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 22:05:48    -8.414375  +2.36  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 22:05:56    -9.196879  +1.63  -1.52    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 22:06:04    -8.696114  +2.26  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  78 22:06:13    -9.296777  +1.51  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 22:06:21    -8.913772  +2.16  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  80 22:06:30    -9.353045  +1.44  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  81 22:06:38    -9.083917  +2.05  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  82 22:06:46    -9.382741  +1.41  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  83 22:06:55    -9.216165  +1.95  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  84 22:07:03    -9.395861  +1.41  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  85 22:07:12    -9.317799  +1.85  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  86 22:07:20    -9.398673  +1.42  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  87 22:07:28    -9.395172  +1.76  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  88 22:07:37    -9.395299c +1.44  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 22:07:45    -9.453796  +1.67  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  90 22:07:53    -9.388488  +1.47  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  91 22:08:02    -9.498226  +1.60  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  92 22:08:10    -9.380071  +1.49  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 22:08:19    -9.532064  +1.54  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 22:08:27    -9.371262  +1.51  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 22:08:35    -9.558082  +1.49  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  96 22:08:44    -9.362845  +1.53  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 22:08:52    -9.578361  +1.45  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 22:09:01    -9.355346  +1.54  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 22:09:09    -9.594475  +1.41  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 100 22:09:17    -9.349104  +1.55  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 22:09:26    -9.607604  +1.38  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 22:09:34    -9.344358  +1.56  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 103 22:09:42    -9.618647  +1.35  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 104 22:09:51    -9.341304  +1.57  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 105 22:09:59    -9.628301  +1.33  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 22:10:08    -9.340138  +1.58  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 107 22:10:16    -9.637105  +1.31  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 108 22:10:25    -9.341088  +1.58  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 22:10:33    -9.645482  +1.29  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 22:10:41    -9.344390  +1.58  -1.56    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 22:10:50    -9.653779  +1.28  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 112 22:10:58    -9.350245  +1.58  -1.56    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 113 22:11:06    -9.662283  +1.26  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 22:11:15    -9.358768  +1.57  -1.56    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 115 22:11:23    -9.671204  +1.25  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 22:11:32    -9.369969  +1.57  -1.57    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 117 22:11:40    -9.680654  +1.24  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 22:11:48    -9.383755  +1.56  -1.57    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 119 22:11:57    -9.690656  +1.23  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 120 22:12:05    -9.399960  +1.54  -1.58    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 22:12:14    -9.701171  +1.22  -1.55    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 22:12:22    -9.418384  +1.53  -1.59    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 22:12:30    -9.712141  +1.20  -1.56    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 22:12:39    -9.438778  +1.51  -1.60    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 22:12:47    -9.723502  +1.19  -1.57    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 126 22:12:56    -9.460907  +1.49  -1.61    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 22:13:04    -9.735193  +1.18  -1.58    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 128 22:13:12    -9.484505  +1.47  -1.62    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 22:13:21    -9.747165  +1.18  -1.59    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 130 22:13:29    -9.509274  +1.45  -1.63    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 22:13:38    -9.759361  +1.17  -1.60    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 22:13:46    -9.534914  +1.42  -1.64    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 22:13:54    -9.771721  +1.16  -1.61    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 134 22:14:03    -9.561134  +1.39  -1.65    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 135 22:14:11    -9.784186  +1.15  -1.61    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 22:14:19    -8.666109  +0.91  -1.50    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 22:14:28    -9.389907  +1.33  -1.54    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 22:14:36    -8.546953  +0.56  -1.69    -2.0000
iter: 139 22:14:42    -8.388083  +0.71  -1.46    -2.0000
iter: 140 22:14:49    -8.222596  +0.60  -1.49    -2.0000
iter: 141 22:14:55    -8.185862  +0.65  -1.60    -2.0000
iter: 142 22:15:01    -7.998195  +1.24  -1.48    -2.0000
iter: 143 22:15:07    -7.847490  +1.55  -1.57    -2.0000
iter: 144 22:15:14    -7.807690  +1.60  -1.73    -2.0000
iter: 145 22:15:20    -7.940212  +1.40  -1.71    -2.0000
iter: 146 22:15:26    -7.871803  +1.43  -1.92    -2.0000
iter: 147 22:15:32    -7.979430  +0.74  -1.71    -2.0000
iter: 148 22:15:38    -8.014391  +0.89  -1.64    -2.0000
iter: 149 22:15:45    -7.979336  +0.96  -1.63    -2.0000
iter: 150 22:15:51    -7.940258  +0.58  -1.82    -2.0000
iter: 151 22:15:57    -7.942102  +0.12  -1.78    -2.0000
iter: 152 22:16:03    -7.945345  +0.11  -1.93    -2.0000
iter: 153 22:16:09    -7.945580c +0.14  -2.14    -2.0000
iter: 154 22:16:15    -7.952244  -0.75  -1.96    -2.0000
iter: 155 22:16:22    -7.950986  -0.84  -2.19    -2.0000
iter: 156 22:16:28    -7.949264c -0.49  -2.52    -2.0000
iter: 157 22:16:34    -7.957020  -0.71  -2.13    -2.0000
iter: 158 22:16:40    -7.952677  +0.03  -1.89    -2.0000
iter: 159 22:16:46    -7.956018  +0.64  -1.57    -2.0000
iter: 160 22:16:53    -7.955362c +0.88  -2.21    -2.0000
iter: 161 22:16:59    -7.954232c +0.55  -2.07    -2.0000
iter: 162 22:17:05    -7.952655c +0.21  -2.02    -2.0000
iter: 163 22:17:11    -7.952090c +0.38  -2.51    -2.0000
iter: 164 22:17:17    -7.966951  +1.37  -1.51    -2.0000
iter: 165 22:17:23    -7.952355  +0.51  -1.55    -2.0000
iter: 166 22:17:30    -7.952884  +0.42  -2.83    -2.0000
iter: 167 22:17:36    -7.951911c -0.12  -2.01    -2.0000
iter: 168 22:17:42    -7.950702c -0.09  -2.43    -2.0000
iter: 169 22:17:48    -7.957925  +0.86  -1.60    -2.0000
iter: 170 22:17:54    -7.948797  -0.54  -1.55    -2.0000
iter: 171 22:18:00    -7.949079  -0.96  -2.54    -2.0000
iter: 172 22:18:07    -7.948937c -0.66  -2.91    -2.0000
iter: 173 22:18:13    -7.949528c -2.50  -2.43    -2.0000
iter: 174 22:18:19    -7.949547c -2.31  -3.05    -2.0000
iter: 175 22:18:25    -7.949666c -1.43  -2.71    -2.0000
iter: 176 22:18:31    -7.949748c -1.56  -2.58    -2.0000
iter: 177 22:18:38    -7.949700c -1.53  -3.66    -2.0000
iter: 178 22:18:44    -7.949667c -2.06  -3.04    -2.0000
iter: 179 22:18:50    -7.949733c -2.24  -2.88    -2.0000
iter: 180 22:18:56    -7.949638c -2.36  -3.02    -2.0000
iter: 181 22:19:02    -7.949638c -2.35  -5.39c   -2.0000
iter: 182 22:19:08    -7.949635c -2.40  -3.10    -2.0000
iter: 183 22:19:15    -7.949743c -1.10  -2.49    -2.0000
iter: 184 22:19:21    -7.949713c -1.07  -4.11c   -2.0000
iter: 185 22:19:27    -7.949613c -2.61  -2.56    -2.0000
iter: 186 22:19:33    -7.949486c -2.05  -3.11    -2.0000
iter: 187 22:19:39    -7.949522c -2.47  -3.22    -2.0000
iter: 188 22:19:46    -7.949563c -3.83  -3.26    -2.0000
iter: 189 22:19:52    -7.949649c -2.14  -3.23    -2.0000
iter: 190 22:19:58    -7.949564c -1.77  -3.72    -2.0000
iter: 191 22:20:04    -7.949490c -3.30  -3.15    -2.0000
iter: 192 22:20:10    -7.949492c -3.84  -3.82    -2.0000
iter: 193 22:20:17    -7.949499c -3.13  -3.74    -2.0000
iter: 194 22:20:23    -7.949502c -4.09  -4.10c   -2.0000
iter: 195 22:20:29    -7.949503c -4.52  -4.35c   -2.0000
iter: 196 22:20:35    -7.949501c -3.49  -4.19c   -2.0000
iter: 197 22:20:41    -7.949506c -4.22  -3.80    -2.0000
iter: 198 22:20:47    -7.949506c -4.27  -3.91    -2.0000
iter: 199 22:20:54    -7.949498c -3.11  -3.76    -2.0000
iter: 200 22:21:00    -7.949508c -2.89  -3.71    -2.0000
iter: 201 22:21:06    -7.949513c -3.51  -3.35    -2.0000
iter: 202 22:21:12    -7.949509c -3.51  -3.44    -2.0000
iter: 203 22:21:18    -7.949531c -2.52  -3.20    -2.0000
iter: 204 22:21:25    -7.949500c -3.06  -3.34    -2.0000
iter: 205 22:21:31    -7.949504c -3.26  -4.00c   -2.0000
iter: 206 22:21:37    -7.939476  +0.40  -1.94    -2.0000
iter: 207 22:21:43    -7.949515  -3.40  -1.94    -2.0000
iter: 208 22:21:49    -7.949555  -3.31  -3.43    -2.0000
iter: 209 22:21:55    -7.949502c -3.85  -3.19    -2.0000
iter: 210 22:22:02    -7.949503c -4.17  -4.28c   -2.0000
iter: 211 22:22:08    -7.949504c -3.64  -4.04c   -2.0000
iter: 212 22:22:14    -7.949507c -3.96  -3.60    -2.0000
iter: 213 22:22:20    -7.949507c -4.02  -5.15c   -2.0000
iter: 214 22:22:26    -7.949509c -4.42  -4.01c   -2.0000
iter: 215 22:22:33    -7.949507c -3.05  -3.43    -2.0000
iter: 216 22:22:39    -7.949507c -3.95  -3.65    -2.0000
iter: 217 22:22:45    -7.949506c -3.72  -4.50c   -2.0000
iter: 218 22:22:51    -7.949507c -3.84  -3.75    -2.0000
iter: 219 22:22:57    -7.949479c -2.05  -3.13    -2.0000
iter: 220 22:23:03    -7.949497c -2.15  -3.89    -2.0000
iter: 221 22:23:10    -7.949661c -1.60  -2.62    -2.0000
iter: 222 22:23:16    -7.949509c -3.01  -2.76    -2.0000
iter: 223 22:23:22    -7.949499c -2.49  -3.33    -2.0000
iter: 224 22:23:28    -7.949514c -3.29  -3.51    -2.0000
iter: 225 22:23:34    -7.949504c -3.29  -3.74    -2.0000
iter: 226 22:23:40    -7.949506c -3.83  -4.18c   -2.0000
iter: 227 22:23:47    -7.949507c -4.66  -4.16c   -2.0000
iter: 228 22:23:53    -7.949509c -3.82  -4.08c   -2.0000
iter: 229 22:23:59    -7.949509c -4.36  -4.59c   -2.0000
iter: 230 22:24:05    -7.949590c -2.27  -3.15    -2.0000
iter: 231 22:24:11    -7.949505c -3.58  -3.08    -2.0000
iter: 232 22:24:18    -7.949507c -5.27  -4.05c   -2.0000
iter: 233 22:24:24    -7.949507c -5.57  -4.79c   -2.0000
iter: 234 22:24:30    -7.949506c -4.00  -4.06c   -2.0000
iter: 235 22:24:36    -7.949506c -3.95  -4.76c   -2.0000
iter: 236 22:24:42    -7.949517c -3.28  -3.53    -2.0000
iter: 237 22:24:49    -7.949508c -3.83  -3.51    -2.0000
iter: 238 22:24:55    -7.949505c -3.54  -4.24c   -2.0000
iter: 239 22:25:01    -7.949506c -3.57  -3.92    -2.0000
iter: 240 22:25:07    -7.949509c -4.13  -3.78    -2.0000
iter: 241 22:25:13    -7.949507c -4.27  -3.86    -2.0000
iter: 242 22:25:19    -7.949507c -4.49  -5.01c   -2.0000
iter: 243 22:25:26    -7.949506c -4.20  -3.88    -2.0000
iter: 244 22:25:32    -7.949505c -4.00  -4.66c   -2.0000
iter: 245 22:25:38    -7.949508c -4.17  -3.98    -2.0000
iter: 246 22:25:44    -7.949507c -4.16  -3.90    -2.0000
iter: 247 22:25:50    -7.949507c -4.37  -4.94c   -2.0000
iter: 248 22:25:56    -7.949510c -4.74  -4.24c   -2.0000
iter: 249 22:26:03    -7.949506c -3.86  -4.32c   -2.0000
iter: 250 22:26:09    -7.949506c -4.06  -5.01c   -2.0000
iter: 251 22:26:15    -7.949507c -5.15  -4.29c   -2.0000
iter: 252 22:26:21    -7.949508c -5.71  -4.78c   -2.0000
iter: 253 22:26:27    -7.949503c -3.43  -3.81    -2.0000
iter: 254 22:26:33    -7.949508c -3.20  -3.93    -2.0000
iter: 255 22:26:40    -7.949509c -3.90  -3.55    -2.0000
iter: 256 22:26:46    -7.949505c -3.22  -3.88    -2.0000
iter: 257 22:26:52    -7.949506c -3.26  -4.87c   -2.0000
iter: 258 22:26:58    -7.949602c -2.13  -2.86    -2.0000
iter: 259 22:27:04    -7.949508c -4.13  -2.89    -2.0000
iter: 260 22:27:11    -7.949507c -3.97  -4.51c   -2.0000
iter: 261 22:27:17    -7.949507c -5.03  -4.31c   -2.0000
iter: 262 22:27:23    -7.949505c -3.91  -4.15c   -2.0000
iter: 263 22:27:29    -7.949511c -3.89  -3.62    -2.0000
iter: 264 22:27:35    -7.949508c -3.58  -3.38    -2.0000
iter: 265 22:27:41    -7.949506c -3.33  -3.41    -2.0000
iter: 266 22:27:48    -7.949508c -4.70  -3.89    -2.0000
iter: 267 22:27:54    -7.949551c -2.45  -3.46    -2.0000
iter: 268 22:28:00    -7.949505c -2.82  -3.78    -2.0000
iter: 269 22:28:06    -7.949507c -5.40  -3.69    -2.0000
iter: 270 22:28:12    -7.949507c -5.92  -4.90c   -2.0000
iter: 271 22:28:18    -7.949507c -6.17c -5.36c   -2.0000

Occupied states converged after 542 e/g evaluations

Converged after 271 iterations.

Dipole moment: (-0.000024, -0.000977, -0.872824) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000004)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.485983)
   1 H  ( 0.000000,  0.000000, -0.003742)
   2 H  ( 0.000000,  0.000000, -0.003333)
   3 H  ( 0.000000,  0.000000, -0.003330)

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

Kinetic:        +12.863284
Potential:      -10.946515
External:        +0.000000
XC:             -12.498171
Entropy (-ST):   +0.000000
Local:           +0.097060
SIC:             +2.534834
--------------------------
Free energy:     -7.949507
Extrapolated:    -7.949507

Spin contamination: 0.022359 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.85634    1.00000    -35.38316    1.00000
    1    -23.15605    1.00000    -23.51706    1.00000
    2    -23.15493    1.00000    -23.50344    1.00000
    3     -9.71245    0.00000    -20.76386    1.00000
    4     -2.00349    0.00000     -1.76312    1.00000
    5     -0.22189    0.00000     -2.80301    0.00000
    6     -0.22173    0.00000     -0.97713    0.00000
    7      1.72183    0.00000     -0.97611    0.00000
    8      1.72193    0.00000      1.06970    0.00000
    9      1.89875    0.00000      1.07121    0.00000
   10      2.17345    0.00000      1.19409    0.00000
   11      2.89776    0.00000      2.15760    0.00000
   12      2.89805    0.00000      2.15827    0.00000
   13      4.37351    0.00000      3.12208    0.00000
   14      4.37390    0.00000      3.78210    0.00000
   15      4.46561    0.00000      3.78230    0.00000
   16      8.04878    0.00000      6.56709    0.00000
   17      9.62433    0.00000      8.92200    0.00000
   18      9.80998    0.00000      8.92203    0.00000
   19      9.80999    0.00000      9.43705    0.00000
   20     11.13503    0.00000     10.46234    0.00000
   21     11.29361    0.00000     10.67501    0.00000
   22     11.29459    0.00000     10.67652    0.00000
   23     12.49974    0.00000     11.83931    0.00000
   24     12.49997    0.00000     11.83965    0.00000
   25     15.69844    0.00000     13.99925    0.00000
   26     16.98275    0.00000     16.10159    0.00000
   27     16.98285    0.00000     16.10299    0.00000
   28     20.54793    0.00000     19.98079    0.00000
   29     22.61100    0.00000     22.08998    0.00000
   30     22.61206    0.00000     22.09194    0.00000
   31     25.97688    0.00000     23.65663    0.00000
   32     36.42542    0.00000     36.06858    0.00000
   33     36.42584    0.00000     36.06881    0.00000
   34     40.63508    0.00000     40.55507    0.00000
   35     41.62198    0.00000     40.69389    0.00000
   36     44.09754    0.00000     43.61053    0.00000
   37     44.09871    0.00000     43.61157    0.00000
   38     47.06652    0.00000     46.16823    0.00000
   39     49.98024    0.00000     49.08217    0.00000
   40     49.98051    0.00000     49.08236    0.00000
   41     50.77213    0.00000     50.39630    0.00000
   42     50.77214    0.00000     50.39803    0.00000
   43     57.81562    0.00000     56.07277    0.00000
   44     63.73399    0.00000     62.64134    0.00000
   45     63.73955    0.00000     62.64374    0.00000
   46     68.14470    0.00000     66.81785    0.00000
   47     76.24877    0.00000     75.24758    0.00000
   48     76.25332    0.00000     75.25215    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    2    -26.72349    1.00000    2    -26.79536    1.00000
    0    -26.72340    1.00000    0    -26.79510    1.00000
    1    -26.72043    1.00000    1    -26.73919    1.00000
    3     -9.71171    0.00000    3    -22.51789    1.00000
    4     -2.00300    0.00000    4     -2.08310    1.00000
    6     -0.22153    0.00000    5     -1.87559    0.00000
    5     -0.22135    0.00000    6     -1.79616    0.00000
    7      1.72296    0.00000    7     -0.97521    0.00000
    8      1.72303    0.00000    8      1.04802    0.00000
    9      1.90407    0.00000    9      1.06829    0.00000
   10      2.16960    0.00000   10      1.15922    0.00000
   11      2.89701    0.00000   12      2.15056    0.00000
   12      2.89726    0.00000   11      2.15706    0.00000
   13      4.37373    0.00000   13      3.11740    0.00000
   14      4.37413    0.00000   14      3.78101    0.00000
   15      4.46480    0.00000   15      3.78211    0.00000
   16      8.04841    0.00000   16      6.55388    0.00000
   17      9.62434    0.00000   18      8.92239    0.00000
   19      9.81064    0.00000   17      8.92254    0.00000
   18      9.81064    0.00000   19      9.43705    0.00000
   20     11.13502    0.00000   20     10.45988    0.00000
   21     11.29371    0.00000   22     10.67425    0.00000
   22     11.29468    0.00000   21     10.67483    0.00000
   24     12.49927    0.00000   24     11.83780    0.00000
   23     12.49950    0.00000   23     11.83937    0.00000
   25     15.69844    0.00000   25     13.99707    0.00000
   26     16.98260    0.00000   26     16.10133    0.00000
   27     16.98272    0.00000   27     16.10280    0.00000
   28     20.54773    0.00000   28     19.97615    0.00000
   29     22.61105    0.00000   30     22.08949    0.00000
   30     22.61213    0.00000   29     22.08984    0.00000
   31     25.97631    0.00000   31     23.65391    0.00000
   32     36.42542    0.00000   32     36.06826    0.00000
   33     36.42584    0.00000   33     36.06881    0.00000
   34     40.63508    0.00000   34     40.55506    0.00000
   35     41.62217    0.00000   35     40.69378    0.00000
   36     44.09772    0.00000   37     43.61052    0.00000
   37     44.09889    0.00000   36     43.61150    0.00000
   38     47.06594    0.00000   38     46.16774    0.00000
   40     49.98071    0.00000   39     49.08276    0.00000
   39     49.98101    0.00000   40     49.08322    0.00000
   42     50.77105    0.00000   41     50.39509    0.00000
   41     50.77106    0.00000   42     50.39686    0.00000
   43     57.81574    0.00000   43     56.07202    0.00000
   44     63.73362    0.00000   45     62.64104    0.00000
   45     63.73918    0.00000   44     62.64349    0.00000
   46     68.14427    0.00000   46     66.81749    0.00000
   47     76.24841    0.00000   47     75.24739    0.00000
   48     76.25295    0.00000   48     75.25193    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.844087 -11.072059  -0.227972    1.000  1.000
band:   1   10.843395 -11.067716  -0.224322    1.000  1.000
band:   2   10.844115 -11.072084  -0.227970    1.000  1.000
---------------------------------------------------------
Total       32.531596 -33.211859  -0.680264


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.808847 -11.091169  -0.282322    1.000  1.000
band:   1   10.796130 -11.082691  -0.286561    1.000  1.000
band:   2   10.808856 -11.091159  -0.282303    1.000  1.000
band:   3   11.659557 -12.144396  -0.484840    1.000  1.000
band:   4    2.751727  -3.270273  -0.518546    1.000  1.000
---------------------------------------------------------
Total       46.825117 -48.679688  -1.854571


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.000     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.021     0.021   0.0% |
LCAO WFS Initialize:                       0.792     0.042   0.0% |
 Hamiltonian:                              0.750     0.002   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:                             0.048     0.048   0.0% |
  Hartree integrate/restrict:              0.032     0.032   0.0% |
  Poisson:                                 0.162     0.006   0.0% |
   Communicate from 1D:                    0.034     0.034   0.0% |
   Communicate from 2D:                    0.028     0.028   0.0% |
   Communicate to 1D:                      0.026     0.026   0.0% |
   Communicate to 2D:                      0.035     0.035   0.0% |
   FFT 1D:                                 0.011     0.011   0.0% |
   FFT 2D:                                 0.021     0.021   0.0% |
  XC 3D grid:                              0.499     0.499   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.000     0.000   0.0% |
Redistribute:                              0.000     0.000   0.0% |
SCF-cycle:                              1821.842     0.627   0.0% |
 Density:                                  0.119     0.000   0.0% |
  Atomic density matrices:                 0.084     0.084   0.0% |
  Mix:                                     0.034     0.034   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.000     0.000   0.0% |
  Pseudo density:                          0.001     0.001   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.000     0.000   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:              1816.553     0.073   0.0% |
  Broadcast gradients:                     0.020     0.020   0.0% |
  Calculate gradients:                  1193.421     0.341   0.0% |
   Construct Gradient Matrix:           1132.729     0.731   0.0% |
    Construct Density, Charge, adn DM:     0.698     0.698   0.0% |
    Get Pseudo Potential:                600.987     3.884   0.2% |
     ODD Hartree integrate:                3.623     3.623   0.2% |
     ODD Poisson:                        225.401    81.713   4.5% |-|
      Communicate from 1D:                35.633    35.633   1.9% ||
      Communicate from 2D:                30.951    30.951   1.7% ||
      Communicate to 1D:                  26.434    26.434   1.4% ||
      Communicate to 2D:                  38.045    38.045   2.1% ||
      FFT 1D:                              4.455     4.455   0.2% |
      FFT 2D:                              8.170     8.170   0.4% |
     ODD XC 3D grid:                     368.079   368.079  20.1% |-------|
    ODD Potential Matrices:                0.935     0.935   0.1% |
    PAW:                                 305.023     0.052   0.0% |
     Hartree-PAW:                          0.142     0.016   0.0% |
      ghat-PAW:                            0.126     0.126   0.0% |
     Wait for sum:                       304.812   304.812  16.6% |------|
     xc-PAW:                               0.017     0.017   0.0% |
    Potential matrix - PAW:              224.356   224.356  12.2% |----|
   DenseAtomicCorrection:                  0.041     0.041   0.0% |
   Distribute overlap matrix:             59.948    59.948   3.3% ||
   Potential matrix:                       0.059     0.059   0.0% |
   Residual:                               0.087     0.087   0.0% |
   Sum over cells:                         0.216     0.216   0.0% |
  Density:                                64.535     0.009   0.0% |
   Atomic density matrices:               45.818    45.818   2.5% ||
   Mix:                                   18.162    18.162   1.0% |
   Multipole moments:                      0.071     0.071   0.0% |
   Normalize:                              0.164     0.164   0.0% |
   Pseudo density:                         0.311     0.220   0.0% |
    Calculate density matrix:              0.061     0.061   0.0% |
    Construct density:                     0.018     0.018   0.0% |
    Symmetrize density:                    0.012     0.012   0.0% |
  Get Search Direction:                    0.243     0.243   0.0% |
  Get canonical representation:          140.490     0.204   0.0% |
   Calculate projections:                  0.004     0.004   0.0% |
   Construct Density, Charge, adn DM:      0.083     0.083   0.0% |
   DenseAtomicCorrection:                  0.005     0.005   0.0% |
   Distribute overlap matrix:              7.087     7.087   0.4% |
   Get Pseudo Potential:                  70.478     0.461   0.0% |
    ODD Hartree integrate:                 0.424     0.424   0.0% |
    ODD Poisson:                          26.548     9.665   0.5% |
     Communicate from 1D:                  4.188     4.188   0.2% |
     Communicate from 2D:                  3.639     3.639   0.2% |
     Communicate to 1D:                    3.095     3.095   0.2% |
     Communicate to 2D:                    4.474     4.474   0.2% |
     FFT 1D:                               0.524     0.524   0.0% |
     FFT 2D:                               0.962     0.962   0.1% |
    ODD XC 3D grid:                       43.046    43.046   2.3% ||
   ODD Potential Matrices:                 0.110     0.110   0.0% |
   PAW:                                   36.030     0.007   0.0% |
    Hartree-PAW:                           0.017     0.002   0.0% |
     ghat-PAW:                             0.015     0.015   0.0% |
    Wait for sum:                         36.004    36.004   2.0% ||
    xc-PAW:                                0.002     0.002   0.0% |
   Potential matrix:                       0.008     0.008   0.0% |
   Potential matrix - PAW:                26.455    26.455   1.4% ||
   Sum over cells:                         0.026     0.026   0.0% |
  Hamiltonian:                           416.676     1.301   0.1% |
   Atomic:                                 0.174     0.171   0.0% |
    XC Correction:                         0.003     0.003   0.0% |
   Calculate atomic Hamiltonians:          0.209     0.209   0.0% |
   Communicate:                           26.330    26.330   1.4% ||
   Hartree integrate/restrict:            17.712    17.712   1.0% |
   New Kinetic Energy:                     0.133     0.065   0.0% |
    Pseudo part:                           0.067     0.067   0.0% |
   Poisson:                               90.503     3.624   0.2% |
    Communicate from 1D:                  19.411    19.411   1.1% |
    Communicate from 2D:                  15.273    15.273   0.8% |
    Communicate to 1D:                    15.035    15.035   0.8% |
    Communicate to 2D:                    19.930    19.930   1.1% |
    FFT 1D:                                6.188     6.188   0.3% |
    FFT 2D:                               11.042    11.042   0.6% |
   XC 3D grid:                           278.266   278.266  15.2% |-----|
   vbar:                                   2.049     2.049   0.1% |
  Preconditioning::                        0.097     0.097   0.0% |
  Unitary rotation:                        0.998     0.129   0.0% |
   Broadcast u_nn:                         0.073     0.073   0.0% |
   Calculate projections:                  0.022     0.022   0.0% |
   Pade Approximants:                      0.774     0.774   0.0% |
 Get canonical representation:             2.190     0.003   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.001     0.001   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.111     0.111   0.0% |
  Get Pseudo Potential:                    1.098     0.007   0.0% |
   ODD Hartree integrate:                  0.007     0.007   0.0% |
   ODD Poisson:                            0.415     0.150   0.0% |
    Communicate from 1D:                   0.066     0.066   0.0% |
    Communicate from 2D:                   0.058     0.058   0.0% |
    Communicate to 1D:                     0.048     0.048   0.0% |
    Communicate to 2D:                     0.070     0.070   0.0% |
    FFT 1D:                                0.008     0.008   0.0% |
    FFT 2D:                                0.015     0.015   0.0% |
   ODD XC 3D grid:                         0.668     0.668   0.0% |
  ODD Potential Matrices:                  0.002     0.002   0.0% |
  PAW:                                     0.561     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.561     0.561   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  0.414     0.414   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.772     0.002   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:                             0.050     0.050   0.0% |
  Hartree integrate/restrict:              0.031     0.031   0.0% |
  New Kinetic Energy:                      0.001     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.170     0.006   0.0% |
   Communicate from 1D:                    0.037     0.037   0.0% |
   Communicate from 2D:                    0.029     0.029   0.0% |
   Communicate to 1D:                      0.027     0.027   0.0% |
   Communicate to 2D:                      0.039     0.039   0.0% |
   FFT 1D:                                 0.011     0.011   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.514     0.514   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     1.573     1.573   0.1% |
 Orthonormalize:                           0.008     0.000   0.0% |
  Orthonormalize:                          0.008     0.008   0.0% |
ST tci:                                    0.001     0.001   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.365     0.365   0.0% |
mktci:                                     0.003     0.003   0.0% |
Other:                                     8.925     8.925   0.5% |
-----------------------------------------------------------------
Total:                                            1831.951 100.0%

Memory usage: 303.97 MiB
Date: Fri Oct  6 22:28:22 2023
