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

User:   aes38@compute-77
Date:   Sat Aug 26 12:52:39 2023
Arch:   x86_64
Pid:    778101
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  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 

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

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

Densities:
  Coarse grid: 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: 335.50 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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.)

Symmetries present (total): 1

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

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

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

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       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: 407.42 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:09:01    -8.388700  +1.88  -3.97    -0.0000
iter:   2 14:26:50    -9.419917  +0.98  -4.14c   -0.0000
iter:   3 14:38:20    -9.580964  +0.53  -3.63    -0.0000
iter:   4 14:49:49    -9.605403  +1.02  -3.67    +0.0000
iter:   5 14:59:34    -9.548138  +1.44  -5.04c   +0.0000
iter:   6 15:07:13    -9.628102  +0.63  -4.33c   -0.0000
iter:   7 15:16:26    -9.651565  +0.45  -4.46c   -0.0000
iter:   8 15:23:35    -9.658433  +0.44  -4.09c   -0.0000
iter:   9 15:31:54    -9.469616  +1.83  -5.67c   -0.0000
iter:  10 15:37:40    -9.669966  -0.34  -5.27c   -0.0000
iter:  11 15:43:25    -9.673556  -0.92  -5.90c   -0.0000
iter:  12 15:50:04    -9.670749c +0.25  -5.49c   -0.0000
iter:  13 15:56:49    -9.645023  +1.02  -4.56c   -0.0000
iter:  14 16:01:38    -9.676235  -0.71  -5.40c   -0.0000
iter:  15 16:06:10    -9.677241  -1.64  -4.01c   -0.0000
iter:  16 16:12:32    -9.676954c -0.40  -5.82c   -0.0000
iter:  17 16:18:44    -9.677481c -0.50  -4.02c   -0.0000
iter:  18 16:25:37    -9.669830  +0.44  -4.39c   -0.0000
iter:  19 16:30:29    -9.678512  -1.53  -4.27c   -0.0000
iter:  20 16:34:29    -9.678735  -1.91  -2.94    -0.0000
iter:  21 16:39:12    -9.678590c -0.97  -5.32c   -0.0000
iter:  22 16:44:20    -9.676571c -0.10  -4.56c   -0.0000
iter:  23 16:49:16    -9.678917c -2.08  -4.60c   -0.0000
iter:  24 16:50:08    -9.678953c -2.79  -4.52c   -0.0000
iter:  25 16:53:45    -9.678953c -1.96  -3.50    -0.0000
iter:  26 16:56:51    -9.678837c -1.29  -5.78c   -0.0000
iter:  27 16:57:44    -9.678979c -2.41  -4.89c   -0.0000
iter:  28 16:58:36    -9.678993c -3.65  -4.72c   -0.0000
iter:  29 17:01:05    -9.678992c -2.83  -4.88c   -0.0000
iter:  30 17:04:29    -9.678993c -2.85  -4.30c   -0.0000
iter:  31 17:05:21    -9.678950c -1.80  -4.28c   -0.0000
iter:  32 17:06:12    -9.678997c -3.89  -4.72c   -0.0000
iter:  33 17:07:06    -9.678998c -4.75  -5.38c   -0.0000
iter:  34 17:07:57    -9.678998c -3.97  -4.72c   -0.0000
iter:  35 17:08:49    -9.678997c -3.16  -4.90c   -0.0000
iter:  36 17:09:41    -9.678998c -4.38  -5.35c   -0.0000
iter:  37 17:10:32    -9.678999c -5.07  -5.34c   -0.0000
iter:  38 17:11:24    -9.678999c -4.69  -5.32c   -0.0000
iter:  39 17:12:17    -9.678998c -3.77  -5.11c   -0.0000
iter:  40 17:13:09    -9.678999c -5.44  -5.62c   -0.0000
iter:  41 17:14:00    -9.678999c -5.80  -5.95c   -0.0000
iter:  42 17:14:53    -9.678999c -5.24  -5.55c   -0.0000
iter:  43 17:15:44    -9.678999c -4.30  -5.39c   -0.0000
iter:  44 17:16:33    -9.678999c -5.19  -6.04c   -0.0000
iter:  45 17:17:42    -9.678999c -5.37  -5.35c   -0.0000
iter:  46 17:18:36    -9.678999c -5.48  -5.95c   -0.0000
iter:  47 17:19:28    -9.678999c -5.16  -5.78c   -0.0000
iter:  48 17:20:21    -9.678999c -5.61  -5.84c   -0.0000
iter:  49 17:21:33    -9.678999c -5.05  -5.40c   -0.0000
iter:  50 17:22:26    -9.678999c -5.47  -5.83c   -0.0000
iter:  51 17:23:38    -9.678999c -5.44  -5.23c   -0.0000
iter:  52 17:25:28    -9.678997c -3.36  -5.04c   -0.0000
iter:  53 17:27:17    -9.678999c -4.77  -5.17c   -0.0000
iter:  54 17:28:46    -9.678999c -5.09  -4.84c   -0.0000
iter:  55 17:30:19    -9.678999c -4.97  -4.76c   -0.0000
iter:  56 17:31:11    -9.678999c -4.64  -5.42c   -0.0000
iter:  57 17:32:04    -9.678999c -6.01c -5.34c   -0.0000

Occupied states converged after 652 KS and 902 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:32:14  -12.532864     1.0e+02
iter:   2  17:32:27  -12.704548     3.2e+01
iter:   3  17:32:41  -12.707095     5.1e+01
iter:   4  17:32:55  -12.547357     5.1e+02
iter:   5  17:33:09  -12.620619     2.5e+02
iter:   6  17:33:23  -12.726224     2.5e+01
iter:   7  17:33:37  -12.750598     3.4e+01
iter:   8  17:33:50  -12.760018     1.1e+01
iter:   9  17:34:04  -12.751426     2.7e+01
iter:  10  17:34:18  -12.736765     6.9e+01
iter:  11  17:34:31  -12.758189     2.3e+01
iter:  12  17:34:46  -12.769690     1.6e+00
iter:  13  17:35:00  -12.726916     1.2e+02
iter:  14  17:35:13  -12.761448     1.9e+01
iter:  15  17:35:27  -12.767072     5.6e+00
iter:  16  17:35:40  -12.767483     5.9e+00
iter:  17  17:35:53  -12.761866     2.5e+01
iter:  18  17:36:07  -12.764984     1.6e+01
iter:  19  17:36:22  -12.770128     2.4e+00
iter:  20  17:36:35  -12.769930     2.1e+00
iter:  21  17:36:49  -12.673561     2.8e+02
iter:  22  17:37:03  -12.764899     2.0e+01
iter:  23  17:37:17  -12.771945     1.4e+00
iter:  24  17:37:32  -12.769417     9.1e+00
iter:  25  17:37:46  -12.768080     1.4e+01
iter:  26  17:38:00  -12.710466     1.6e+02
iter:  27  17:38:14  -12.769519     9.9e+00
iter:  28  17:38:27  -12.773689     8.9e-01
iter:  29  17:38:41  -12.771576     8.1e+00
iter:  30  17:38:54  -12.768741     1.7e+01
iter:  31  17:39:07  -12.759030     4.4e+01
iter:  32  17:39:21  -12.774508     2.3e+00
iter:  33  17:39:35  -12.775729     5.0e-01
iter:  34  17:39:50  -12.776240     1.6e+00
iter:  35  17:40:04  -12.776154     2.1e+00
iter:  36  17:40:18  -12.759397     4.3e+01
iter:  37  17:40:31  -12.774979     4.8e+00
iter:  38  17:40:46  -12.777559     3.5e-01
iter:  39  17:40:58  -12.776822     2.3e+00
iter:  40  17:41:12  -12.761884     4.5e+01
iter:  41  17:41:26  -12.776892     1.9e+00
iter:  42  17:41:41  -12.777818     4.3e-01
iter:  43  17:41:55  -12.777425     2.0e+00
iter:  44  17:42:09  -12.777219     2.6e+00
iter:  45  17:42:24  -12.775628     5.6e+00
iter:  46  17:42:38  -12.777866     3.6e-01
iter:  47  17:42:52  -12.777726     1.8e+00
iter:  48  17:43:04  -12.777642     2.5e+00
iter:  49  17:43:18  -12.777227     1.9e+00
iter:  50  17:43:33  -12.777963     4.8e-01
iter:  51  17:43:46  -12.778183     6.3e-01
iter:  52  17:44:00  -12.777769     2.1e+00
iter:  53  17:44:15  -12.764139     3.7e+01
iter:  54  17:44:29  -12.777697     8.2e-01
iter:  55  17:44:42  -12.777951     9.9e-01
iter:  56  17:44:56  -12.777686     2.3e+00
iter:  57  17:45:09  -12.777279     3.6e+00
iter:  58  17:45:22  -12.778393     4.9e-01
iter:  59  17:45:37  -12.778606     6.4e-02
iter:  60  17:45:51  -12.778388     3.6e-01
iter:  61  17:46:05  -12.778134     7.5e-01
iter:  62  17:46:19  -12.762190     4.5e+01
iter:  63  17:46:32  -12.777774     5.2e-01
iter:  64  17:46:47  -12.777970     4.4e-02
iter:  65  17:47:01  -12.777572     9.2e-01
iter:  66  17:47:14  -12.777285     1.6e+00
iter:  67  17:47:28  -12.777543     1.5e-01
iter:  68  17:47:42  -12.777630     6.1e-02
iter:  69  17:47:56  -12.777537     2.9e-01
iter:  70  17:48:10  -12.775120     6.7e+00
iter:  71  17:48:23  -12.777426     5.8e-01
iter:  72  17:48:36  -12.777596     1.8e-01
iter:  73  17:48:50  -12.777410     5.7e-01
iter:  74  17:49:05  -12.776944     1.5e+00
iter:  75  17:49:18  -12.776871     1.2e+00
iter:  76  17:49:32  -12.777314     9.5e-02
iter:  77  17:49:46  -12.777198     2.4e-01
iter:  78  17:50:00  -12.773211     1.1e+01
iter:  79  17:50:12  -12.776639     1.6e+00
iter:  80  17:50:26  -12.777145     1.1e-01
iter:  81  17:50:41  -12.777041     3.5e-01
iter:  82  17:50:55  -12.775970     3.2e+00
iter:  83  17:51:08  -12.776306     1.8e+00
iter:  84  17:51:22  -12.776820     1.4e-01
iter:  85  17:51:36  -12.776443     9.4e-01
iter:  86  17:51:50  -12.776146     1.3e+00
iter:  87  17:52:03  -12.759775     4.2e+01
iter:  88  17:52:17  -12.775699     1.4e+00
iter:  89  17:52:30  -12.776255     6.5e-02
iter:  90  17:52:45  -12.775308     2.0e+00
iter:  91  17:52:59  -12.774309     3.9e+00
iter:  92  17:53:14  -12.768394     1.8e+01
iter:  93  17:53:29  -12.774065     1.0e+00
iter:  94  17:53:42  -12.773817     1.3e+00
iter:  95  17:53:56  -12.770927     5.8e+00
iter:  96  17:54:10  -12.765925     1.3e+01
iter:  97  17:54:24  -12.729908     1.0e+02
iter:  98  17:54:38  -12.767901     6.6e-01
iter:  99  17:54:52  -12.768420     2.3e-01
iter: 100  17:55:06  -12.766305     3.6e+00
iter: 101  17:55:20  -12.753046     3.4e+01
iter: 102  17:55:35  -12.764844     1.6e+00
iter: 103  17:55:48  -12.765214     7.6e-02
iter: 104  17:56:03  -12.763353     1.8e+00
iter: 105  17:56:17  -12.762513     1.5e+00
iter: 106  17:56:30  -12.757298     1.2e+01
iter: 107  17:56:44  -12.761845     4.2e-01
iter: 108  17:56:58  -12.762141     3.4e-01
iter: 109  17:57:12  -12.761501     1.9e+00
iter: 110  17:57:26  -12.761276     1.9e+00
iter: 111  17:57:40  -12.736217     7.0e+01
iter: 112  17:57:53  -12.761408     3.5e-01
iter: 113  17:58:07  -12.761525     8.1e-02
iter: 114  17:58:21  -12.761318     4.1e-01
iter: 115  17:58:35  -12.761105     6.3e-01
iter: 116  17:58:48  -12.759245     4.7e+00
iter: 117  17:59:02  -12.760873     2.3e-02
iter: 118  17:59:16  -12.760890     6.0e-02
iter: 119  17:59:29  -12.760612     3.9e-01
iter: 120  17:59:42  -12.759106     3.9e+00
iter: 121  17:59:56  -12.760373     1.4e-01
iter: 122  18:00:09  -12.760406     9.8e-03
iter: 123  18:00:23  -12.760187     2.1e-01
iter: 124  18:00:37  -12.760020     1.6e-01
iter: 125  18:00:51  -12.756640     8.9e+00
iter: 126  18:01:04  -12.759535     2.1e-01
iter: 127  18:01:18  -12.759626     1.2e-02
iter: 128  18:01:32  -12.759304     4.8e-01
iter: 129  18:01:46  -12.758972     5.4e-01
iter: 130  18:02:01  -12.758004     1.4e+00
iter: 131  18:02:15  -12.757441     1.1e-01
iter: 132  18:02:28  -12.757651     1.0e-01
iter: 133  18:02:42  -12.757562     1.8e-01
iter: 134  18:02:57  -12.757235     2.9e-01
iter: 135  18:03:12  -12.756797     8.8e-02
iter: 136  18:03:26  -12.755150     2.7e+00
iter: 137  18:03:41  -12.756112     1.1e-01
iter: 138  18:03:54  -12.756122     8.4e-03
iter: 139  18:04:07  -12.755878     9.5e-02
iter: 140  18:04:21  -12.755599     3.8e-01
iter: 141  18:04:34  -12.755048     8.1e-01
iter: 142  18:04:47  -12.755353     1.8e-02
iter: 143  18:05:01  -12.755349     1.1e-01
iter: 144  18:05:14  -12.755259     1.3e-01
iter: 145  18:05:28  -12.753504     4.1e+00
iter: 146  18:05:42  -12.755052     1.5e-01
iter: 147  18:05:56  -12.755084     8.4e-03
iter: 148  18:06:10  -12.754949     9.0e-02
iter: 149  18:06:22  -12.754834     1.9e-01
iter: 150  18:06:36  -12.754416     8.8e-01
iter: 151  18:06:50  -12.754740     5.3e-03
iter: 152  18:07:04  -12.754746     1.4e-02
iter: 153  18:07:18  -12.754685     6.6e-02
iter: 154  18:07:31  -12.754473     4.4e-01
iter: 155  18:07:45  -12.754560     4.0e-02
iter: 156  18:08:00  -12.754549     2.6e-02
iter: 157  18:08:13  -12.754475     2.4e-02
iter: 158  18:08:27  -12.754206     5.2e-01
iter: 159  18:08:41  -12.754285     1.6e-01
iter: 160  18:08:55  -12.754234     3.0e-02
iter: 161  18:09:09  -12.754184     5.9e-02
iter: 162  18:09:21  -12.754151     8.5e-02
iter: 163  18:09:36  -12.753884     4.1e-01
iter: 164  18:09:50  -12.753979     3.4e-02
iter: 165  18:10:04  -12.753980     2.9e-02
iter: 166  18:10:18  -12.753665     5.4e-01
iter: 167  18:10:32  -12.753683     3.3e-01
iter: 168  18:10:46  -12.753799     4.9e-02
iter: 169  18:11:01  -12.753785     1.3e-02
iter: 170  18:11:16  -12.753659     7.9e-02
iter: 171  18:11:30  -12.753476     2.0e-01
iter: 172  18:11:44  -12.753456     4.6e-02
iter: 173  18:11:58  -12.753415     4.6e-03
iter: 174  18:12:11  -12.753347     5.2e-03
iter: 175  18:12:25  -12.753140     4.2e-01
iter: 176  18:12:40  -12.753217     7.6e-02
iter: 177  18:12:54  -12.753208     2.5e-02
iter: 178  18:13:08  -12.753159     7.7e-02
iter: 179  18:13:22  -12.753037     2.7e-01
iter: 180  18:13:36  -12.753087     2.9e-02
iter: 181  18:13:50  -12.753094     2.1e-03
iter: 182  18:14:04  -12.753083     8.9e-03
iter: 183  18:14:17  -12.753023     1.6e-01
iter: 184  18:14:31  -12.753052     2.6e-02
iter: 185  18:14:45  -12.753050     9.4e-03
iter: 186  18:14:59  -12.753041     2.0e-02
iter: 187  18:15:12  -12.752992     7.5e-02
iter: 188  18:15:26  -12.752938     1.5e-01
iter: 189  18:15:40  -12.753003     2.1e-03
iter: 190  18:15:54  -12.753001     3.2e-03
iter: 191  18:16:07  -12.752980     2.3e-02
iter: 192  18:16:22  -12.752962     1.1e-02
iter: 193  18:16:36  -12.752945     6.7e-03
iter: 194  18:16:50  -12.752916     3.3e-03
iter: 195  18:17:05  -12.752876     4.1e-02
iter: 196  18:17:19  -12.752852     2.4e-02
iter: 197  18:17:33  -12.752862     2.7e-03
iter: 198  18:17:46  -12.752866     6.2e-03
iter: 199  18:17:59  -12.752857     2.9e-02
iter: 200  18:18:13  -12.752858     7.6e-03
iter: 201  18:18:27  -12.752850     2.0e-02
iter: 202  18:18:41  -12.752848     1.8e-02
iter: 203  18:18:55  -12.752848     1.3e-02
iter: 204  18:19:10  -12.752850     3.8e-03
iter: 205  18:19:24  -12.752808     1.3e-01
iter: 206  18:19:38  -12.752851     3.6e-03
iter: 207  18:19:53  -12.752853     3.1e-03
iter: 208  18:20:08  -12.752853     8.0e-03
iter: 209  18:20:22  -12.752850     2.1e-02
iter: 210  18:20:37  -12.752855     8.5e-03
iter: 211  18:20:51  -12.752857     1.4e-02
iter: 212  18:21:06  -12.752859     7.8e-03
iter: 213  18:21:19  -12.752854     8.6e-03
iter: 214  18:21:31  -12.752690     4.5e-01
iter: 215  18:21:45  -12.752817     7.6e-02
iter: 216  18:22:00  -12.752843     2.3e-03
iter: 217  18:22:14  -12.752840     8.0e-03
iter: 218  18:22:27  -12.752836     1.1e-02
iter: 219  18:22:41  -12.752798     1.2e-01
iter: 220  18:22:55  -12.752835     1.5e-02
iter: 221  18:23:09  -12.752840     3.3e-03
iter: 222  18:23:24  -12.752838     7.3e-03
iter: 223  18:23:36  -12.752763     2.1e-01
iter: 224  18:23:50  -12.752825     2.3e-02
iter: 225  18:24:04  -12.752827     4.9e-03
iter: 226  18:24:19  -12.752813     2.2e-02
iter: 227  18:24:33  -12.752755     1.5e-01
iter: 228  18:24:46  -12.752773     4.9e-02
iter: 229  18:25:00  -12.752779     4.5e-03
iter: 230  18:25:13  -12.752756     2.9e-02
iter: 231  18:25:27  -12.752690     1.7e-01
iter: 232  18:25:40  -12.752678     1.3e-01
iter: 233  18:25:54  -12.752700     4.3e-02
iter: 234  18:26:08  -12.752709     1.9e-02
iter: 235  18:26:22  -12.752701     2.2e-02
iter: 236  18:26:35  -12.752703     8.5e-03
iter: 237  18:26:49  -12.752705     2.6e-03
iter: 238  18:27:04  -12.752697     4.5e-03
iter: 239  18:27:17  -12.752690     7.4e-03
iter: 240  18:27:32  -12.752557     3.5e-01
iter: 241  18:27:46  -12.752673     5.5e-03
iter: 242  18:27:59  -12.752671     9.6e-03
iter: 243  18:28:13  -12.752654     4.2e-02
iter: 244  18:28:27  -12.752634     6.4e-02
iter: 245  18:28:40  -12.752647     8.7e-03
iter: 246  18:28:55  -12.752642     2.1e-03
iter: 247  18:29:09  -12.752630     8.8e-03
iter: 248  18:29:23  -12.752584     9.2e-02
iter: 249  18:29:38  -12.752575     4.7e-02
iter: 250  18:29:51  -12.752587     6.2e-03
iter: 251  18:30:05  -12.752580     1.9e-02
iter: 252  18:30:19  -12.752575     1.6e-02
iter: 253  18:30:33  -12.752412     4.6e-01
iter: 254  18:30:48  -12.752573     9.9e-03
iter: 255  18:31:01  -12.752577     4.1e-04

Unoccupied orbitals converged after 255 iterations

Converged after 57 iterations.

Dipole moment: (0.000540, -0.001500, 0.265603) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.435261)
   1 H  ( 0.000000,  0.000000,  0.009109)
   2 H  ( 0.000000,  0.000000,  0.008404)
   3 H  ( 0.000000,  0.000000,  0.008178)

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

Kinetic:        +10.538903
Potential:      -10.793340
External:        +0.000000
XC:             -11.590640
Entropy (-ST):   +0.000000
Local:           +0.245216
SIC:             +1.920863
--------------------------
Free energy:     -9.678999
Extrapolated:    -9.678999

Spin contamination: 0.995155 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.64759    1.00000    -35.11947    1.00000
    1    -23.96360    1.00000    -23.97008    1.00000
    2    -23.92901    1.00000    -23.80817    1.00000
    3     -2.74935    1.00000    -20.98406    1.00000
    4    -10.85224    0.00000     -2.73472    0.00000
    5     -3.22714    0.00000     -0.79079    0.00000
    6     -1.75837    0.00000     -0.78414    0.00000
    7     -0.92264    0.00000     -0.17033    0.00000
    8     -0.69080    0.00000      0.43535    0.00000
    9     -0.65313    0.00000      0.43953    0.00000
   10     -0.50460    0.00000      0.47252    0.00000
   11     -0.23269    0.00000      0.70568    0.00000
   12     -0.23061    0.00000      0.74345    0.00000
   13     -0.02474    0.00000      0.74424    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
    1    -27.52003    1.00000    2    -26.92918    1.00000
    2    -27.45151    1.00000    1    -26.92578    1.00000
    0    -27.43218    1.00000    0    -26.92068    1.00000
    4    -10.80244    0.00000    3    -23.10614    1.00000
    5     -3.00406    0.00000    4     -1.95013    0.00000
    3     -2.88583    1.00000    5     -0.45386    0.00000
    6     -1.53941    0.00000    6     -0.22854    0.00000
    7     -0.94152    0.00000    7     -0.16132    0.00000
   11     -0.59508    0.00000    8     -0.01574    0.00000
    9     -0.52321    0.00000   13      0.12530    0.00000
    8     -0.47601    0.00000   11      0.31506    0.00000
   10     -0.45587    0.00000   12      0.32508    0.00000
   13     -0.45168    0.00000   10      0.53713    0.00000
   12     -0.30770    0.00000    9      0.56781    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.900769 -11.124410  -0.223641    1.000  1.000
band:   1   10.912100 -11.135743  -0.223643    1.000  1.000
band:   2   10.859987 -11.080405  -0.220418    1.000  1.000
band:   3    1.948368  -2.219241  -0.270873    1.000  1.000
---------------------------------------------------------
Total       34.621223 -35.559799  -0.938575


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.193932 -10.396417  -0.202484    1.000  1.000
band:   1   10.139461 -10.362436  -0.222975    1.000  1.000
band:   2   10.140076 -10.362998  -0.222922    1.000  1.000
band:   3    9.809075 -10.142982  -0.333906    1.000  1.000
---------------------------------------------------------
Total       40.282544 -41.264832  -0.982287


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.691     0.002   0.0% |
 Atomic:                                0.000     0.000   0.0% |
  XC Correction:                        0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:         0.014     0.014   0.0% |
 Communicate:                           0.135     0.135   0.0% |
 Hartree integrate/restrict:            0.216     0.216   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.720     0.049   0.0% |
  Communicate from 1D:                  0.160     0.160   0.0% |
  Communicate from 2D:                  0.114     0.114   0.0% |
  Communicate to 1D:                    0.111     0.111   0.0% |
  Communicate to 2D:                    0.095     0.095   0.0% |
  FFT 1D:                               0.037     0.037   0.0% |
  FFT 2D:                               0.155     0.155   0.0% |
 XC 3D grid:                            2.575     2.575   0.0% |
 vbar:                                  0.025     0.025   0.0% |
LCAO initialization:                    1.440     0.842   0.0% |
 LCAO eigensolver:                      0.396     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.214     0.214   0.0% |
  Orbital Layouts:                      0.160     0.160   0.0% |
  Potential matrix:                     0.021     0.021   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.075     0.075   0.0% |
 Set positions (LCAO WFS):              0.127     0.123   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.007     0.007   0.0% |
SCF-cycle:                          20247.887     7.913   0.0% |
 Apply hamiltonian:                     1.613     1.613   0.0% |
 Direct Minimisation step:          20192.924   348.846   1.7% ||
  Get Search Direction:              3760.349  3760.349  18.5% |------|
  Gradient unoccupied orbitals:       467.048   111.353   0.5% |
   Apply hamiltonian:                 297.031   297.031   1.5% ||
   Orthonormalize:                     58.664     0.151   0.0% |
    calc_s_matrix:                     11.035    11.035   0.1% |
    inverse-cholesky:                  21.150    21.150   0.1% |
    projections:                        0.063     0.063   0.0% |
    rotate_psi_s:                      26.266    26.266   0.1% |
  Inner loop:                       15601.256   201.481   1.0% |
   Density:                             0.744     0.000   0.0% |
    Atomic density matrices:            0.071     0.071   0.0% |
    Mix:                                0.551     0.551   0.0% |
    Multipole moments:                  0.049     0.049   0.0% |
    Pseudo density:                     0.072     0.072   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            12310.323    52.265   0.3% |
    KS e/g grid calculations:        1055.624    24.156   0.1% |
     Apply hamiltonian:              1031.468  1031.468   5.1% |-|
    SIC e/g grid calculations:      11101.269    35.776   0.2% |
     Get Pseudo Potential:          10044.358 10044.358  49.3% |-------------------|
     PAW:                            1021.135  1021.135   5.0% |-|
    Unitary gradients:                101.166   101.166   0.5% |
   Hamiltonian:                         8.176     0.003   0.0% |
    Atomic:                             0.000     0.000   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
    Communicate:                        0.355     0.355   0.0% |
    Hartree integrate/restrict:         0.275     0.275   0.0% |
    New Kinetic Energy:                 0.792     0.792   0.0% |
    Poisson:                            1.091     0.075   0.0% |
     Communicate from 1D:               0.168     0.168   0.0% |
     Communicate from 2D:               0.175     0.175   0.0% |
     Communicate to 1D:                 0.196     0.196   0.0% |
     Communicate to 2D:                 0.159     0.159   0.0% |
     FFT 1D:                            0.100     0.100   0.0% |
     FFT 2D:                            0.218     0.218   0.0% |
    XC 3D grid:                         5.648     5.648   0.0% |
    vbar:                               0.011     0.011   0.0% |
   Unitary matrix:                      0.621     0.621   0.0% |
   Update Kohn-Sham energy:          3079.912     0.086   0.0% |
    Density:                          266.709     0.074   0.0% |
     Atomic density matrices:          42.895    42.895   0.2% |
     Mix:                             188.487   188.487   0.9% |
     Multipole moments:                12.266    12.266   0.1% |
     Pseudo density:                   22.987    22.957   0.1% |
      Symmetrize density:               0.030     0.030   0.0% |
    Hamiltonian:                     2813.117     1.698   0.0% |
     Atomic:                            0.360     0.357   0.0% |
      XC Correction:                    0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:     0.348     0.348   0.0% |
     Communicate:                      96.841    96.841   0.5% |
     Hartree integrate/restrict:       89.454    89.454   0.4% |
     New Kinetic Energy:              319.231   319.231   1.6% ||
     Poisson:                         377.179    28.442   0.1% |
      Communicate from 1D:             58.555    58.555   0.3% |
      Communicate from 2D:             60.048    60.048   0.3% |
      Communicate to 1D:               59.779    59.779   0.3% |
      Communicate to 2D:               62.106    62.106   0.3% |
      FFT 1D:                          33.805    33.805   0.2% |
      FFT 2D:                          74.445    74.445   0.4% |
     XC 3D grid:                     1921.723  1921.723   9.4% |---|
     vbar:                              6.283     6.283   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                      15.425     0.022   0.0% |
   calc_s_matrix:                       2.392     2.392   0.0% |
   inverse-cholesky:                    7.058     7.058   0.0% |
   projections:                         0.036     0.036   0.0% |
   rotate_psi_s:                        5.917     5.917   0.0% |
 Inner loop:                           32.579     1.263   0.0% |
  Energy and gradients:                26.419     0.064   0.0% |
   KS e/g grid calculations:            1.744     0.042   0.0% |
    Apply hamiltonian:                  1.702     1.702   0.0% |
   SIC e/g grid calculations:          24.408     0.066   0.0% |
    Get Pseudo Potential:              21.987    21.987   0.1% |
    PAW:                                2.355     2.355   0.0% |
   Unitary gradients:                   0.202     0.202   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              4.897     0.000   0.0% |
   Density:                             0.487     0.000   0.0% |
    Atomic density matrices:            0.117     0.117   0.0% |
    Mix:                                0.326     0.326   0.0% |
    Multipole moments:                  0.012     0.012   0.0% |
    Pseudo density:                     0.032     0.032   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         4.410     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:                        0.146     0.146   0.0% |
    Hartree integrate/restrict:         0.131     0.131   0.0% |
    New Kinetic Energy:                 0.562     0.562   0.0% |
    Poisson:                            0.535     0.010   0.0% |
     Communicate from 1D:               0.086     0.086   0.0% |
     Communicate from 2D:               0.095     0.095   0.0% |
     Communicate to 1D:                 0.085     0.085   0.0% |
     Communicate to 2D:                 0.096     0.096   0.0% |
     FFT 1D:                            0.059     0.059   0.0% |
     FFT 2D:                            0.103     0.103   0.0% |
    XC 3D grid:                         3.025     3.025   0.0% |
    vbar:                               0.008     0.008   0.0% |
 Orthonormalize:                        0.483     0.000   0.0% |
  Orthonormalize:                       0.483     0.000   0.0% |
   calc_s_matrix:                       0.047     0.047   0.0% |
   inverse-cholesky:                    0.284     0.284   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.151     0.151   0.0% |
 SIC e/g grid calculations:            12.376     0.055   0.0% |
  Get Pseudo Potential:                11.246    11.246   0.1% |
  PAW:                                  1.075     1.075   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                102.464   102.464   0.5% |
--------------------------------------------------------------
Total:                                        20355.489 100.0%

Memory usage: 1.89 GiB
Date: Sat Aug 26 18:31:54 2023
